Gaussian 09 GINC-KIMIK2022 CBGUSER 000203426 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 133.5346 0 1 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16618.inp" -scrdir="/scratch/" chk=000203426.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 000203426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 3 4 20 5 7 10 6 8 11 6 12 13 14 15 9 16 17 9 18 19 21 1.8188 1.5011 1.5011 1.0227 1.5527 1.5517 1.1104 1.5527 1.5517 1.1104 1.5477 1.099 1.1031 1.1031 1.099 1.5306 1.1054 1.1083 1.5306 1.1083 1.1054 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 12 4 4 4 5 5 14 3 3 3 9 9 16 4 4 4 9 9 18 1 1 1 7 7 8 2 2 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 4 20 20 5 7 10 7 10 10 6 8 11 8 11 11 6 12 13 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 7 8 21 8 21 21 102.2102 112.2331 112.2331 102.2561 109.8667 109.9448 111.4673 112.4449 110.5612 102.2561 109.8667 109.9448 111.4673 112.4449 110.5611 104.717 112.2255 110.1937 112.2452 110.7132 106.8084 104.717 110.1939 112.2255 110.7133 112.2452 106.8081 110.5193 110.7468 109.3589 110.0896 110.9751 105.0253 110.5194 109.3589 110.7468 110.9752 110.0896 105.0252 107.8175 107.8175 104.9915 114.7389 110.4709 110.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 4 4 4 20 20 20 3 3 3 20 20 20 2 2 2 7 7 7 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 8 8 8 11 11 11 2 2 2 6 6 6 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 7 10 5 7 10 6 8 11 6 8 11 6 12 13 6 12 13 6 12 13 9 16 17 9 16 17 9 16 17 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 1 8 21 1 8 21 1 8 21 1 7 21 1 7 21 1 7 21 46.8977 -71.5723 166.5316 167.3407 48.8707 -73.0253 -46.8977 71.5723 -166.5317 -167.3407 -48.8708 73.0253 -28.2941 -150.31 90.8 89.0355 -32.9804 -151.8703 -146.1608 91.8233 -27.0666 58.0742 -179.6522 -64.3794 -54.547 67.7267 -177.0006 179.6022 -58.1242 57.1485 28.2941 -90.8002 150.31 -89.0356 151.8701 32.9803 146.1609 27.0665 -91.8232 -58.0742 64.3795 179.6521 54.547 177.0008 -67.7267 -179.6022 -57.1485 58.1241 0.0 118.7437 -122.003 122.003 -119.2533 0.0 -118.7434 0.0003 119.2536 -162.5145 -42.3841 83.2804 74.8273 -165.0422 -39.3778 -41.0117 79.1188 -155.2167 162.5146 42.3841 -83.2804 41.0117 -79.1188 155.2167 -74.8272 165.0423 39.3779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3310 LenP2D= 11937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.53D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00556 0.00946 0.01248 0.02072 0.02426 0.02932 0.03488 0.03863 0.04219 0.04338 0.04519 0.04921 0.05019 0.05027 0.05296 0.05416 0.05704 0.05904 0.06521 0.06906 0.06989 0.07358 0.07547 0.07755 0.07885 0.08295 0.08864 0.09385 0.09845 0.10066 0.14326 0.14927 0.16401 0.17356 0.19516 0.25311 0.25461 0.25946 0.26609 0.27700 0.28175 0.28188 0.29609 0.29991 0.32100 0.32561 0.32646 0.32786 0.33016 0.33092 0.33253 0.33343 0.33421 0.33797 0.33944 0.43404 RFO step: Lambda=-1.14217918D-06. 1 2 3 0.00119546 0.00000133 0.00000000 0.00000439 0.00000422 0.00000422 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D70 D71 D72 D73 D74 D75 3.64311 2.82045 2.82045 1.95032 2.94485 2.96563 2.08594 2.94485 2.96563 2.08594 2.96893 2.08757 2.08307 2.08307 2.08757 2.90100 2.08922 2.09231 2.90100 2.09231 2.08922 2.08165 1.79520 1.98227 1.98227 1.76215 1.93630 1.93046 1.96085 1.96234 1.90837 1.76215 1.93629 1.93046 1.96085 1.96235 1.90837 1.81802 1.94982 1.91670 1.96822 1.92799 1.88301 1.81803 1.91670 1.94983 1.92799 1.96822 1.88300 1.90945 1.93880 1.89962 1.92448 1.91430 1.87672 1.90945 1.89962 1.93881 1.91430 1.92448 1.87672 1.90757 1.90757 1.77930 1.97620 1.94129 1.94129 0.87274 -1.20881 2.95349 3.02257 0.94102 -1.17987 -0.87274 1.20881 -2.95349 -3.02258 -0.94102 1.17986 -0.51511 -2.64474 1.54983 1.54869 -0.58094 -2.66956 -2.57275 1.58081 -0.50781 1.04342 -3.11111 -1.04805 -0.91449 1.21417 -3.00596 -3.10598 -0.97732 1.08574 0.51511 -1.54983 2.64474 -1.54869 2.66956 0.58095 2.57275 0.50781 -1.58080 -1.04342 1.04805 3.11111 0.91449 3.00595 -1.21417 3.10598 -1.08574 0.97732 0.00000 2.05718 -2.11744 2.11744 -2.10857 0.00000 -2.05718 0.00000 2.10856 -2.95997 -0.82909 1.37203 1.18598 -2.96633 -0.76521 -0.87754 1.25334 -2.82872 2.95997 0.82909 -1.37203 0.87754 -1.25334 2.82872 -1.18597 2.96633 0.76521 0.00011 -0.00015 -0.00015 -0.00022 -0.00015 0.00008 0.00003 -0.00015 0.00008 0.00003 -0.00008 -0.00002 0.00003 0.00003 -0.00002 -0.00014 0.00005 -0.00001 -0.00014 -0.00001 0.00005 0.00009 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00003 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00006 -0.00004 -0.00004 0.00000 -0.00001 0.00006 0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00007 -0.00001 -0.00001 -0.00005 0.00003 0.00000 -0.00003 0.00005 0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00005 0.00003 0.00007 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00005 -0.00004 -0.00010 -0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00005 -0.00007 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00004 0.00005 0.00010 0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00191 -0.00072 -0.00072 -0.00054 -0.00005 0.00092 0.00003 -0.00005 0.00092 0.00003 -0.00020 -0.00019 0.00006 0.00006 -0.00019 -0.00063 -0.00018 0.00003 -0.00063 0.00003 -0.00018 0.00009 0.00037 0.00086 0.00086 0.00041 -0.00044 0.00023 -0.00019 -0.00005 0.00005 0.00041 -0.00044 0.00023 -0.00019 -0.00005 0.00004 -0.00004 0.00022 -0.00003 0.00001 -0.00004 -0.00012 -0.00004 -0.00003 0.00022 -0.00004 0.00001 -0.00012 0.00025 -0.00022 -0.00056 0.00048 0.00031 -0.00029 0.00025 -0.00056 -0.00022 0.00031 0.00048 -0.00029 -0.00030 -0.00030 -0.00093 0.00089 0.00021 0.00021 -0.00089 -0.00070 -0.00062 0.00090 0.00109 0.00116 0.00089 0.00070 0.00062 -0.00090 -0.00108 -0.00116 0.00056 0.00045 0.00048 0.00020 0.00009 0.00011 0.00007 -0.00003 -0.00001 -0.00102 -0.00039 -0.00122 -0.00115 -0.00052 -0.00135 -0.00099 -0.00036 -0.00118 -0.00056 -0.00048 -0.00046 -0.00020 -0.00012 -0.00009 -0.00008 0.00001 0.00003 0.00102 0.00122 0.00039 0.00115 0.00135 0.00052 0.00099 0.00118 0.00035 0.00000 -0.00007 -0.00024 0.00024 0.00017 0.00000 0.00007 0.00000 -0.00017 0.00180 0.00181 0.00297 0.00159 0.00160 0.00277 0.00147 0.00148 0.00264 -0.00180 -0.00181 -0.00297 -0.00146 -0.00147 -0.00264 -0.00159 -0.00160 -0.00277 0.00042 -0.00051 -0.00051 -0.00030 -0.00050 -0.00002 0.00007 -0.00050 -0.00002 0.00007 0.00003 0.00004 0.00008 0.00008 0.00004 -0.00034 0.00026 -0.00005 -0.00034 -0.00005 0.00026 0.00026 0.00102 0.00015 0.00015 -0.00040 0.00016 0.00093 -0.00093 0.00055 -0.00026 -0.00041 0.00016 0.00093 -0.00093 0.00055 -0.00026 0.00021 -0.00086 0.00042 -0.00011 0.00065 -0.00027 0.00021 0.00042 -0.00086 0.00066 -0.00011 -0.00027 -0.00033 -0.00034 0.00025 -0.00041 0.00125 -0.00038 -0.00033 0.00025 -0.00034 0.00125 -0.00041 -0.00038 -0.00035 -0.00035 0.00013 0.00065 -0.00008 -0.00008 -0.00038 0.00085 0.00044 0.00057 0.00180 0.00139 0.00038 -0.00085 -0.00044 -0.00057 -0.00180 -0.00139 0.00052 0.00099 0.00160 0.00006 0.00053 0.00114 -0.00058 -0.00011 0.00051 -0.00075 -0.00171 -0.00222 0.00020 -0.00077 -0.00128 0.00034 -0.00062 -0.00113 -0.00051 -0.00159 -0.00098 -0.00005 -0.00114 -0.00052 0.00058 -0.00050 0.00011 0.00075 0.00223 0.00171 -0.00019 0.00128 0.00077 -0.00034 0.00113 0.00062 0.00000 0.00093 0.00097 -0.00097 -0.00004 0.00000 -0.00093 0.00000 0.00004 -0.00015 -0.00042 -0.00007 0.00075 0.00049 0.00084 0.00071 0.00044 0.00079 0.00015 0.00042 0.00007 -0.00071 -0.00044 -0.00079 -0.00076 -0.00049 -0.00084 0.00233 -0.00123 -0.00123 -0.00084 -0.00055 0.00091 0.00010 -0.00055 0.00091 0.00010 -0.00016 -0.00015 0.00014 0.00014 -0.00015 -0.00097 0.00007 -0.00002 -0.00097 -0.00002 0.00007 0.00034 0.00140 0.00100 0.00100 0.00000 -0.00028 0.00116 -0.00112 0.00051 -0.00022 0.00000 -0.00028 0.00116 -0.00112 0.00051 -0.00022 0.00017 -0.00064 0.00040 -0.00010 0.00061 -0.00039 0.00017 0.00040 -0.00064 0.00061 -0.00010 -0.00039 -0.00007 -0.00056 -0.00031 0.00006 0.00156 -0.00067 -0.00007 -0.00031 -0.00056 0.00156 0.00006 -0.00067 -0.00066 -0.00066 -0.00080 0.00157 0.00012 0.00012 -0.00127 0.00015 -0.00018 0.00146 0.00288 0.00255 0.00127 -0.00015 0.00018 -0.00147 -0.00288 -0.00255 0.00108 0.00144 0.00207 0.00026 0.00062 0.00126 -0.00050 -0.00014 0.00050 -0.00177 -0.00210 -0.00344 -0.00095 -0.00128 -0.00263 -0.00064 -0.00097 -0.00231 -0.00107 -0.00207 -0.00144 -0.00026 -0.00125 -0.00062 0.00050 -0.00049 0.00014 0.00177 0.00344 0.00210 0.00095 0.00263 0.00129 0.00064 0.00232 0.00097 0.00000 0.00085 0.00072 -0.00073 0.00013 0.00000 -0.00086 0.00000 -0.00013 0.00164 0.00139 0.00290 0.00235 0.00209 0.00361 0.00217 0.00192 0.00343 -0.00165 -0.00139 -0.00290 -0.00218 -0.00192 -0.00343 -0.00235 -0.00210 -0.00361 3.64544 2.81922 2.81922 1.94948 2.94430 2.96654 2.08604 2.94430 2.96654 2.08604 2.96877 2.08742 2.08321 2.08321 2.08742 2.90003 2.08929 2.09228 2.90003 2.09228 2.08929 2.08199 1.79661 1.98327 1.98327 1.76216 1.93602 1.93162 1.95972 1.96285 1.90816 1.76216 1.93602 1.93162 1.95973 1.96286 1.90816 1.81820 1.94918 1.91710 1.96812 1.92860 1.88262 1.81819 1.91710 1.94918 1.92860 1.96812 1.88262 1.90938 1.93824 1.89931 1.92455 1.91586 1.87605 1.90939 1.89932 1.93825 1.91586 1.92455 1.87605 1.90692 1.90691 1.77850 1.97777 1.94141 1.94141 0.87147 -1.20866 2.95331 3.02404 0.94390 -1.17731 -0.87148 1.20866 -2.95331 -3.02404 -0.94391 1.17731 -0.51403 -2.64330 1.55190 1.54895 -0.58032 -2.66830 -2.57324 1.58067 -0.50731 1.04165 -3.11320 -1.05149 -0.91544 1.21289 -3.00858 -3.10661 -0.97829 1.08343 0.51403 -1.55190 2.64331 -1.54894 2.66831 0.58033 2.57325 0.50732 -1.58066 -1.04165 1.05149 3.11321 0.91544 3.00858 -1.21289 3.10662 -1.08342 0.97829 0.00000 2.05803 -2.11672 2.11671 -2.10844 -0.00001 -2.05804 0.00000 2.10843 -2.95833 -0.82770 1.37493 1.18832 -2.96423 -0.76160 -0.87537 1.25526 -2.82529 2.95833 0.82770 -1.37493 0.87537 -1.25527 2.82529 -1.18832 2.96423 0.76161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000050 0.005882 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455829e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 3 4 20 5 7 10 6 8 11 6 12 13 14 15 9 16 17 9 18 19 21 1.9278 1.4925 1.4925 1.0321 1.5583 1.5693 1.1038 1.5583 1.5693 1.1038 1.5711 1.1047 1.1023 1.1023 1.1047 1.5351 1.1056 1.1072 1.5351 1.1072 1.1056 1.1016 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 12 4 4 4 5 5 14 3 3 3 9 9 16 4 4 4 9 9 18 1 1 1 7 7 8 2 2 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 4 20 20 5 7 10 7 10 10 6 8 11 8 11 11 6 12 13 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 7 8 21 8 21 21 102.8576 113.5758 113.5758 100.964 110.9417 110.607 112.3482 112.4341 109.3416 100.964 110.9415 110.6071 112.3483 112.4342 109.3416 104.1652 111.7167 109.8191 112.7706 110.4656 107.8883 104.1652 109.8189 111.7168 110.4657 112.7706 107.8882 109.4034 111.0853 108.8403 110.2648 109.6811 107.5281 109.4036 108.8404 111.0854 109.6811 110.2647 107.528 109.296 109.2958 101.9466 113.2282 111.2278 111.2278 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 20 20 20 3 3 3 20 20 20 2 2 2 7 7 7 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 8 8 8 11 11 11 2 2 2 6 6 6 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 7 10 5 7 10 6 8 11 6 8 11 6 12 13 6 12 13 6 12 13 9 16 17 9 16 17 9 16 17 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 1 8 21 1 8 21 1 8 21 1 7 21 1 7 21 1 7 50.0045 -69.2596 169.2224 173.1807 53.9166 -67.6014 -50.0046 69.2595 -169.2226 -173.1808 -53.9167 67.6011 -29.5135 -151.5324 88.7987 88.7335 -33.2854 -152.9543 -147.4075 90.5736 -29.0953 59.7835 -178.2533 -60.0488 -52.3963 69.5669 -172.2285 -177.9593 -55.996 62.2085 29.5136 -88.7987 151.5326 -88.7332 152.9546 33.2859 147.4077 29.0954 -90.5732 -59.7835 60.0488 178.2533 52.3962 172.2285 -69.567 177.9593 -62.2084 55.9961 0.0 117.8678 -121.3204 121.3202 -120.812 -0.0002 -117.8679 -0.0001 120.8117 -169.5938 -47.5032 78.6116 67.9514 -169.9579 -43.8432 -50.2794 71.8113 -162.074 169.594 47.5033 -78.6114 50.2794 -71.8113 162.0739 -67.9511 169.9582 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 133.5346 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.437638 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2.957085 4.227817 2.806701 2.379730 2.943727 1.767938 0.000000 3.036496 3.463999 2.201122 3.858792 2.886497 3.871122 1.105399 3.507929 2.174170 2.541350 4.951647 2.593782 3.691244 4.861449 4.118095 0.000000 2.744903 2.776803 2.185435 3.445129 3.519279 4.133204 1.108251 3.009011 2.187563 2.515247 4.367891 3.733666 4.321598 5.073749 4.600451 1.756505 0.000000 2.744901 2.776803 3.445129 2.185435 4.133204 3.519279 3.009012 1.108252 2.187563 4.367892 2.515245 4.600450 5.073748 4.321598 3.733666 4.016963 3.035588 0.000000 3.036494 3.463999 3.858792 2.201123 3.871122 2.886497 3.507931 1.105400 2.174169 4.951648 2.541350 4.118094 4.861449 3.691242 2.593781 4.299227 4.016963 1.756505 0.000000 4.283549 1.022729 2.112083 2.112083 3.304418 3.304418 2.653758 2.653757 3.135678 2.558728 2.558727 4.148107 3.845550 3.845553 4.148108 3.690929 2.512038 2.512038 3.690929 0.000000 2.366519 3.614448 2.986896 2.986896 2.863853 2.863853 2.186267 2.186266 1.115008 3.955312 3.955311 2.511945 3.946513 3.946510 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22.57329 22.57838 22.60474 22.65817 22.67627 22.68384 31.51535 217.65641 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.67777 -13.97894 -9.95612 -9.93031 -9.93030 -9.90082 -9.90081 -9.89514 -9.89506 -9.15835 -6.98346 -6.97043 -6.97036 -0.85103 -0.78607 -0.69849 -0.69540 -0.67551 -0.58989 -0.55320 -0.51389 -0.50561 -0.45987 -0.44230 -0.40836 -0.38381 -0.37433 -0.37142 -0.35470 -0.34474 -0.33160 -0.31394 -0.30378 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-0.02952 -0.10763 0.00000 0.00000 0.09960 0.00000 -0.18198 0.00000 0.08366 -0.03030 -0.72523 -0.61264 0.00000 -0.79297 -0.67757 -0.02883 0.00001 -0.28959 0.00000 0.00000 0.06744 -0.00001 -0.24065 -0.43193 0.00000 0.00000 -1.01343 -0.00001 -1.21360 -0.00001 -0.91842 0.00001 0.00000 -1.61716 0.00001 -0.15596 0.00000 0.03425 -1.87243 -0.00001 0.41353 -0.20013 0.00024 -1.60581 0.00000 -0.76043 -0.00001 -0.10315 -0.82750 -0.00003 0.00000 -0.51720 -1.24110 0.00002 -1.29768 0.52693 0.00001 0.88774 0.00000 -1.30758 0.00000 -1.08444 -0.00004 0.72141 -0.19823 -0.76164 0.00002 2.48967 -0.26408 -0.00002 0.00004 0.90930 -2.23897 -0.01156 0.00001 -0.00001 1.21497 0.00000 -0.01496 0.17044 0.00000 -0.09642 -0.13768 -0.06720 0.00000 -0.19189 -0.03384 0.00000 -0.08832 0.00000 -0.06744 -0.02803 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|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 0.74381 1.22406 0.97397 1.01155 1.07815 0.93006 1.78387 1.80266 1.80210 0.22901 0.22760 0.22774 0.68159 0.91922 0.91139 0.56058 0.97583 0.95929 1.15950 0.83081 0.84666 0.77215 1.19603 0.88283 0.93090 0.43637 0.08011 0.13231 1.17442 0.81410 0.73118 0.57486 0.86709 0.86482 0.83781 0.07398 0.13302 0.09584 1.17442 0.81410 0.73118 0.57485 0.86707 0.86483 0.83782 0.07396 0.13303 0.09585 1.17429 0.81421 0.72647 0.61282 0.92227 0.86070 0.88215 0.21323 0.11295 0.12392 1.17429 0.81421 0.72647 0.61282 0.92227 0.86071 0.88215 0.21321 0.11297 0.12392 1.17430 0.81418 0.72513 0.60386 0.87649 0.87387 0.91439 0.09665 0.12981 0.22531 1.17430 0.81418 0.72513 0.60386 0.87650 0.87387 0.91438 0.09667 0.12980 0.22530 1.17444 0.81401 0.72490 0.73367 0.71308 0.90992 0.94460 0.04070 0.10396 0.24771 0.51754 0.24628 0.51754 0.24628 0.51747 0.28046 0.51595 0.24668 0.51595 0.24668 0.51747 0.28046 0.51334 0.26077 0.51045 0.25308 0.51045 0.25308 0.51334 0.26078 0.51095 0.24293 0.51153 0.20515 1.2160 -0.0002 0.5832 1.3486 -73.9916 -59.1462 -60.0895 0.0017 3.5638 -0.0004 -9.5825 5.2629 4.3196 0.0017 3.5638 -0.0004 81.2364 -0.0112 -7.9759 21.9553 -0.0061 3.6738 13.5107 -0.0028 -3.5724 -0.0006 -1265.2752 -395.9477 -253.1951 0.0572 28.0477 0.0493 -0.0007 3.0661 -0.0025 -264.8057 -260.7167 -108.2549 -0.0044 -3.9838 0.0182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.5346 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657861 0.000000 4.249126 1.492515 0.000000 4.249126 1.492516 2.333799 0.000000 4.836472 2.353885 1.558349 2.468815 0.000000 4.836473 2.353885 2.468816 1.558347 1.571087 0.000000 2.833583 2.522851 1.569343 2.906176 2.598284 3.283106 0.000000 2.833581 2.522848 2.906170 1.569343 3.283102 2.598283 2.563634 0.000000 1.927849 2.972332 2.533817 2.533820 2.960741 2.960743 1.535141 1.535141 0.000000 5.023409 2.146096 1.103830 3.322135 2.227057 3.401359 2.197441 3.951426 3.489025 0.000000 5.023407 2.146097 3.322136 1.103830 3.401360 2.227057 3.951431 2.197440 3.489026 4.206935 0.000000 4.631280 3.303195 2.218733 3.253469 1.104696 2.243245 2.691232 3.669146 2.941862 2.796327 4.245747 0.000000 5.914635 2.840629 2.192802 3.205302 1.102314 2.212344 3.501179 4.273415 4.047349 2.409458 3.956997 1.784244 0.000000 5.914636 2.840628 3.205302 2.192800 2.212345 1.102314 4.273419 3.501178 4.047351 3.956995 2.409457 2.977507 2.341927 0.000000 4.631284 3.303196 3.253473 2.218733 2.243246 1.104697 3.669155 2.691235 2.941869 4.245749 2.796326 2.426216 2.977505 1.784242 0.000000 3.081918 3.483422 2.221145 3.877103 2.941934 3.931048 1.105566 3.509304 2.180509 2.527550 4.959041 2.653850 3.747945 4.917388 4.188231 0.000000 2.906997 2.763307 2.193392 3.378083 3.537770 4.118153 1.107202 2.911421 2.174265 2.533884 4.280030 3.764735 4.342539 5.047880 4.586404 1.784796 0.000000 2.906994 2.763304 3.378078 2.193393 4.118149 3.537769 2.911421 1.107202 2.174264 4.280025 2.533884 4.586397 5.047878 4.342538 3.764737 3.927242 2.828203 0.000000 3.081910 3.483419 3.877098 2.221145 3.931045 2.941935 3.509302 1.105566 2.180507 4.959036 2.527550 4.188223 4.917385 3.747946 2.653853 4.327034 3.927241 1.784795 0.000000 4.637576 1.032067 2.127193 2.127193 3.310087 3.310086 2.737171 2.737166 3.262328 2.545387 2.545386 4.176604 3.802111 3.802109 4.176605 3.757999 2.548868 2.548864 3.757995 0.000000 2.410234 3.581677 2.945149 2.945151 2.805538 2.805541 2.189676 2.189675 1.101562 3.902912 3.902913 2.456419 3.890115 3.890117 2.456426 2.441708 3.082196 3.082195 2.441705 4.098396 0.000000 2.6980283 0.9181802 0.8519921 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 16514 LenC2= 3307 LenP2D= 11887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.54D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.031418066023 -788.065420925898 -0.034002859875 -788.205090883230 -0.139669957332 -788.207293105592 -0.002202222361 -788.210995863265 -0.003702757673 -788.211038371544 -0.000042508280 -788.211053409596 -0.000015038051 -788.211064036410 -0.000010626814 -788.211064076635 -0.000000040226 -788.211064211293 -0.000000134658 -788.211064260467 -0.000000049174 -788.211064262973 -0.000000002506 -788.211064263040 -0.000000000067 -788.211064263037 0.000000000003 -788.211064263043 -0.000000000005 -788.211064263 15 7.854046810819e+02 -2.979777717449e+03 8.441493149152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29214750. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.78418749e-01 -6.32776457e-05 2.29455815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036286714 0.000004343 0.000144180 0.008234305 -0.000000806 0.013878163 0.002285566 0.003031007 -0.004830883 0.002285066 -0.003032226 -0.004830374 0.006540503 0.007093992 -0.001441522 0.006537178 -0.007095201 -0.001441400 0.002960855 0.010132578 -0.002822916 0.002958529 -0.010134113 -0.002824134 0.017495424 -0.000001762 0.010291614 -0.002365088 -0.002625393 0.002187689 -0.002364236 0.002625746 0.002187739 -0.003073057 0.002521383 0.001709233 0.000132843 -0.000085201 -0.000935755 0.000133939 0.000084789 -0.000936035 -0.003073515 -0.002520121 0.001708278 -0.000324644 -0.000049604 0.002422915 0.000609449 -0.003935354 -0.000804141 0.000610533 0.003935243 -0.000803804 -0.000324394 0.000049909 0.002422743 -0.003373158 0.000000642 -0.007548492 0.000400615 0.000000146 -0.007733095 0.036286714 0.006595927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.217023252726 -788.217047490193 -0.000024237467 -788.217045792860 0.000001697333 -788.217049852002 -0.000004059142 -788.217049872311 -0.000000020309 -788.217049879108 -0.000000006797 -788.217049879297 -0.000000000189 -788.217049879334 -0.000000000037 -788.217049879327 0.000000000007 -788.217049879 9 7.851630635473e+02 -2.965215056351e+03 8.370424568818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29214076. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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10PX 10PY 10PZ 2 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|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 0.74383 1.22404 0.97414 1.01191 1.07817 0.93214 1.78285 1.80226 1.80239 0.22958 0.22796 0.22805 0.66218 0.91029 0.91108 0.59488 0.99383 0.99054 1.15947 0.83085 0.84416 0.76894 1.20391 0.88711 0.92468 0.45467 0.07232 0.12255 1.17443 0.81410 0.73198 0.57819 0.85816 0.86754 0.84084 0.08508 0.13042 0.09833 1.17443 0.81410 0.73198 0.57819 0.85814 0.86755 0.84085 0.08506 0.13044 0.09834 1.17432 0.81421 0.72607 0.62142 0.92078 0.85277 0.87792 0.20787 0.11808 0.12062 1.17432 0.81421 0.72607 0.62142 0.92077 0.85278 0.87792 0.20785 0.11810 0.12062 1.17432 0.81419 0.72619 0.60922 0.86716 0.87712 0.91366 0.08839 0.12884 0.21732 1.17432 0.81419 0.72619 0.60922 0.86717 0.87712 0.91365 0.08841 0.12883 0.21731 1.17456 0.81397 0.72880 0.73816 0.66338 0.90435 0.94833 0.08162 0.08482 0.21847 0.51961 0.24135 0.51961 0.24135 0.51495 0.28479 0.51573 0.24912 0.51573 0.24912 0.51495 0.28479 0.51240 0.26064 0.51066 0.26172 0.51066 0.26172 0.51240 0.26064 0.50559 0.24811 0.51638 0.20372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N C C C C C C C H H H H H H H H H H H H -0.100095 -0.268648 -0.179076 -0.179075 -0.434052 -0.434053 -0.416406 -0.416406 -0.356451 0.239044 0.239044 0.200256 0.235154 0.235154 0.200256 0.226963 0.227616 0.227616 0.226963 0.246296 0.279898 0.00000 7.33730772e-01 -8.87522169e-05 2.53860709e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8650 -0.0002 0.0645 1.8661 -75.8356 -58.9603 -59.6309 0.0019 3.7610 -0.0004 -11.0266 5.8486 5.1781 0.0019 3.7610 -0.0004 91.3136 -0.0116 -18.6003 23.7074 -0.0068 -1.5308 16.9289 -0.0031 -5.9963 -0.0003 -1351.1354 -391.5985 -258.1649 0.0632 57.5637 0.0531 -0.0035 26.0312 -0.0054 -275.4837 -273.8711 -109.8636 -0.0060 4.1687 0.0195 0 -788.2170499 5.492E-9 1.323E-4 -8.1980424,4.3482853,3.8497571,0.0014426,2.7961924,-0.0003167 C01 [X(C7H12Cl1N1)] 0.7337308 -0.0000888 0.0253861 @ -0.000104233 -0.000000092 -0.000031247 -0.000355602 0.000000121 0.000226284 0.000313520 -0.000057174 -0.000167733 0.000313381 0.000057158 -0.000167758 -0.000106730 -0.000138186 -0.000130229 -0.000106393 0.000138245 -0.000130323 -0.000211311 -0.000296460 0.000098049 -0.000211208 0.000296413 0.000098113 0.000341101 -0.000000058 -0.000175836 -0.000034726 0.000053815 0.000004287 -0.000034518 -0.000053712 0.000004318 0.000001721 0.000018776 -0.000040374 0.000015136 0.000063011 0.000048694 0.000015274 -0.000062904 0.000048775 0.000001821 -0.000018654 -0.000040477 -0.000001795 0.000054234 0.000015814 0.000014781 0.000135685 0.000024094 0.000014811 -0.000135818 0.000024090 -0.000001725 -0.000054328 0.000015834 0.000123830 -0.000000029 0.000182463 0.000012864 -0.000000041 0.000093164 133.5346 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000203426 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 133.5346 0 1 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6844.inp" -scrdir="/scratch/" chk=000203426-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 000203426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 2 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 (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| 0.000424 0.000140 0.020505 0.004532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.039805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.7924858813 122 276 122 39 39 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 21 21 21 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 0 133.5346 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657861 0.000000 4.249125 1.492515 0.000000 4.249126 1.492516 2.333799 0.000000 4.836472 2.353885 1.558349 2.468816 0.000000 4.836473 2.353885 2.468816 1.558347 1.571088 0.000000 2.833584 2.522851 1.569343 2.906176 2.598284 3.283106 0.000000 2.833581 2.522847 2.906170 1.569342 3.283102 2.598283 2.563634 0.000000 1.927850 2.972332 2.533816 2.533820 2.960740 2.960743 1.535141 1.535141 0.000000 5.023409 2.146096 1.103830 3.322135 2.227057 3.401359 2.197440 3.951425 3.489024 0.000000 5.023407 2.146097 3.322135 1.103830 3.401360 2.227056 3.951431 2.197440 3.489026 4.206935 0.000000 4.631280 3.303195 2.218733 3.253470 1.104696 2.243246 2.691231 3.669147 2.941861 2.796327 4.245747 0.000000 5.914635 2.840630 2.192803 3.205302 1.102314 2.212344 3.501179 4.273415 4.047348 2.409458 3.956997 1.784244 0.000000 5.914636 2.840628 3.205303 2.192800 2.212346 1.102314 4.273419 3.501178 4.047351 3.956995 2.409457 2.977508 2.341927 0.000000 4.631284 3.303197 3.253473 2.218733 2.243247 1.104697 3.669155 2.691235 2.941868 4.245749 2.796326 2.426216 2.977506 1.784243 0.000000 3.081919 3.483422 2.221144 3.877104 2.941934 3.931049 1.105566 3.509304 2.180509 2.527549 4.959041 2.653849 3.747945 4.917389 4.188231 0.000000 2.906997 2.763307 2.193392 3.378083 3.537770 4.118153 1.107202 2.911421 2.174265 2.533884 4.280030 3.764734 4.342539 5.047880 4.586404 1.784796 0.000000 2.906994 2.763304 3.378078 2.193393 4.118149 3.537769 2.911422 1.107201 2.174265 4.280025 2.533884 4.586397 5.047878 4.342538 3.764737 3.927243 2.828203 0.000000 3.081910 3.483419 3.877098 2.221144 3.931044 2.941934 3.509302 1.105566 2.180507 4.959035 2.527550 4.188222 4.917385 3.747947 2.653852 4.327034 3.927240 1.784794 0.000000 4.637576 1.032067 2.127193 2.127194 3.310087 3.310087 2.737171 2.737167 3.262328 2.545386 2.545387 4.176604 3.802112 3.802109 4.176606 3.757999 2.548868 2.548864 3.757995 0.000000 2.410234 3.581677 2.945148 2.945151 2.805538 2.805540 2.189675 2.189676 1.101561 3.902911 3.902913 2.456419 3.890115 3.890118 2.456426 2.441708 3.082195 3.082195 2.441706 4.098396 0.000000 C7H12ClN 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 0 133.5346 AuxInfo=1/0/N:5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)/rA:21ClNCCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6980277 0.9181803 0.8519922 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= 3403 NPrTT= 16514 LenC2= 3307 LenP2D= 11887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.54D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -788.043526924797 -788.069604377893 -0.026077453096 -788.208299420731 -0.138695042839 -788.211803394500 -0.003503973768 -788.216795331887 -0.004991937387 -788.216861405333 -0.000066073447 -788.216878269168 -0.000016863834 -788.216879080526 -0.000000811358 -788.217015602140 -0.000136521614 -788.217015805727 -0.000000203587 -788.217015795132 0.000000010595 -788.217015830064 -0.000000034932 -788.217015831319 -0.000000001255 -788.217015831403 -0.000000000085 -788.217015831406 -0.000000000003 -788.217015831406 0.000000000000 -788.217015831 16 7.851632735199e+02 -2.965215345619e+03 8.370425703859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29214280. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29213529. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 1.25D+02 5.52D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 1.45D+01 1.05D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 8.46D-02 5.11D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 3.17D-05 7.48D-04. 32 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 2.78D-09 5.23D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 2.09D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 4.90D-15 1.52D-09 XBig12= 1.70D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.471 0.000 79.906 1.072 0.000 73.074 171.498 0.000 126.405 -2.569 0.000 123.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615S Mon Nov 6 13:54:34 2017 -100.67023 -13.98450 -9.95940 -9.93519 -9.93518 -9.90441 -9.90440 -9.89923 -9.89917 -9.14903 -6.97414 -6.96153 -6.96141 -0.85359 -0.76201 -0.69587 -0.69498 -0.67623 -0.59095 -0.55394 -0.51618 -0.50621 -0.46415 -0.44015 -0.40775 -0.38410 -0.37237 -0.36511 -0.35639 -0.34670 -0.32855 -0.30951 -0.30574 -0.29476 -0.29159 -0.28077 -0.24090 -0.23969 -0.17759 -0.02605 0.06864 0.08511 0.09459 0.10075 0.10748 0.11298 0.11382 0.13239 0.13705 0.14515 0.15481 0.17036 0.17221 0.19378 0.19521 0.20397 0.20569 0.23048 0.24864 0.26031 0.28483 0.28907 0.29487 0.30428 0.31859 0.32125 0.32739 0.35440 0.37629 0.39448 0.40611 0.41290 0.42520 0.42631 0.44571 0.46273 0.47489 0.48288 0.51145 0.52060 0.56128 0.63747 0.65245 0.66647 0.72835 0.75249 0.76619 0.78271 0.82303 0.89611 0.91395 0.92657 0.99279 0.99319 1.00024 1.02868 1.02953 1.09262 1.10618 1.13325 1.17604 1.18049 1.18176 1.23821 1.25434 1.35342 1.35802 1.48662 1.49166 5.92193 5.93266 5.94970 8.73338 22.42934 22.56860 22.57667 22.60385 22.65265 22.66751 22.67476 31.50918 217.61558 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 Cl N C C C C C C C H H H H H H H H H H H H -0.100099 -0.268616 -0.178957 -0.178956 -0.434167 -0.434167 -0.416581 -0.416581 -0.356247 0.239027 0.239027 0.200286 0.235180 0.235180 0.200286 0.226981 0.227638 0.227639 0.226980 0.246292 0.279854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N C C C C C C C -0.100099 -0.022324 0.060070 0.060071 0.001299 0.001299 0.038038 0.038038 -0.076393 0.00000 -7.31637237e-01 4.41731203e-08 -6.12666577e-02 1.04470736e+02 -4.75522813e-06 7.99061098e+01 1.07187016e+00 2.96827107e-06 7.30735110e+01 -7.2590 -0.0026 -0.0017 -0.0015 3.3216 25.3565 118.2284 178.5637 223.1856 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 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 118.1581 178.5416 223.1840 269.9227 324.8213 393.6152 404.6512 465.2184 507.7978 637.7117 735.1337 740.5251 783.1177 804.7523 816.8986 851.1453 875.0111 894.8117 940.9188 973.3610 973.5777 995.8667 1028.6979 1059.7279 1093.3221 1133.6671 1149.4478 1152.5855 1187.3617 1194.4273 1225.4659 1227.7749 1246.5016 1251.6933 1280.7139 1287.1110 1309.8794 1332.3072 1345.2853 1348.7340 1393.1330 1458.7017 1466.9941 1469.5751 1484.2837 2992.9597 2995.2274 3011.7793 3023.4732 3038.1816 3044.6323 3050.3151 3057.8344 3070.9092 3079.4015 3095.1038 3415.8138 4.0980 1.9384 4.8579 7.6986 1.8479 3.1746 2.1321 3.7582 2.0080 4.0074 4.7164 1.8127 2.6997 2.5587 3.2122 1.9600 1.5519 2.3905 1.9350 2.0472 2.5089 1.9323 2.3216 1.6349 1.7188 1.9391 1.0867 1.4848 1.2259 1.3722 1.3402 1.5254 1.3420 1.3403 1.3480 1.3395 1.2419 1.5377 1.3818 1.4584 1.4532 1.0921 1.0831 1.0945 1.0941 1.0602 1.0611 1.0599 1.0649 1.0867 1.0915 1.0926 1.1023 1.1037 1.0952 1.1039 1.0745 0.0337 0.0364 0.1426 0.3305 0.1149 0.2898 0.2057 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