Gaussian 09 GINC-KIMIK2108 CBGUSER 000152357 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7329.inp" -scrdir="/scratch/" chk=000152357.chk nprocshared=8 mem=21GB #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 000152357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 4 7 4 8 4 5 6 13 14 7 15 16 8 9 17 18 10 11 19 12 20 12 21 22 1.4407 1.4318 1.447 1.3701 1.5342 1.5099 1.4845 1.0947 1.0955 1.514 1.0968 1.0935 1.3863 1.3841 1.0954 1.0934 1.3818 1.3973 1.0846 1.3957 1.0843 1.4043 1.0866 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 7 7 15 3 3 8 1 1 1 5 5 17 2 2 6 6 6 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 5 6 13 6 13 13 2 3 14 3 14 14 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 6 10 10 11 19 19 12 20 20 12 21 21 11 22 22 108.5625 104.6425 103.6322 99.5989 112.653 116.4196 113.682 109.8487 111.7094 107.6474 107.4436 109.8941 108.4394 111.711 103.2052 108.9229 114.875 108.8846 112.6293 108.1232 109.6091 129.6302 120.7203 106.0975 108.2518 109.6707 111.5782 112.5918 108.5423 113.7495 124.2725 121.9778 118.2946 121.2242 120.4802 117.8446 121.4181 120.7367 120.6127 119.7705 119.6158 120.5477 119.8238 119.6285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 5 5 13 13 3 3 3 15 15 15 16 16 16 3 3 9 9 3 3 8 8 2 2 6 6 6 6 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 7 7 7 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 3 14 5 17 18 1 3 14 6 10 1 2 14 1 2 14 1 2 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 2 10 2 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 113.859 -6.872 -127.3273 25.2938 -94.5891 147.1496 -104.3116 15.1005 137.4682 -8.2327 171.91 -14.0783 -135.9437 103.6487 106.2766 -15.5887 -135.9964 -137.3814 100.7532 -19.6545 28.1983 -87.3892 151.1838 -79.9866 164.4259 42.9989 150.8225 35.235 -86.192 10.4811 -171.8579 121.0256 -61.3134 -107.9654 69.6956 -33.4919 84.1972 -153.462 82.1229 -160.1879 -37.8471 -157.9579 -40.2687 82.072 -1.9978 177.8633 -179.9024 -0.0413 -177.8142 1.8266 -0.3774 179.2634 -179.7728 -0.0387 0.3811 -179.8848 0.4518 -179.9127 -179.1918 0.4437 -0.3003 179.8018 179.9637 0.0658 -0.1139 179.7842 -179.75 0.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4126 LenP2D= 14948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.61D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00875 0.01628 0.01727 0.02071 0.02099 0.02106 0.02211 0.02224 0.02233 0.02260 0.03081 0.03453 0.04608 0.05079 0.05272 0.05489 0.05893 0.05927 0.06923 0.07504 0.08238 0.08848 0.10808 0.11333 0.11952 0.15970 0.15992 0.16000 0.16014 0.18387 0.21591 0.22036 0.22649 0.24257 0.24584 0.26445 0.28675 0.30372 0.31544 0.33852 0.34078 0.34255 0.34360 0.34414 0.34544 0.34813 0.35195 0.35233 0.35394 0.35469 0.36091 0.38138 0.41049 0.42903 0.45621 0.46192 0.47208 0.47723 0.49889 RFO step: Lambda=-6.20480070D-07. 1 2 3 0.00183613 0.00000236 0.00000000 0.00002696 0.00002689 0.00002689 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.71829 2.82056 2.85535 2.65893 2.97713 2.95223 2.87389 2.08418 2.07642 2.91198 2.08700 2.08374 2.67169 2.65697 2.09161 2.07882 2.65621 2.68170 2.07172 2.67738 2.06637 2.67785 2.06937 2.07062 1.87090 1.87799 1.80434 1.80001 1.95054 1.99748 1.94376 1.95682 1.94339 1.88253 1.87222 1.86097 1.84174 2.06338 1.79541 1.92205 1.95480 1.91945 1.96933 1.90101 1.90830 2.28576 2.08906 1.80784 1.91475 1.85513 1.95875 2.00125 1.91873 1.97522 2.16814 2.13969 2.07659 2.10752 2.09907 2.04547 2.11067 2.12704 2.09992 2.09259 2.09067 2.11564 2.07968 2.08786 1.65999 -0.37611 -2.61627 0.65407 -1.44024 2.76921 -1.98471 0.06450 2.27277 -0.05757 3.10156 -0.04466 -2.13372 2.08113 2.04090 -0.04816 -2.11650 -2.13700 2.05712 -0.01121 0.42634 -1.61901 2.54592 -1.51777 2.72007 0.60181 2.52332 0.47797 -1.64029 0.01605 -3.11351 1.96276 -1.16681 -2.08493 1.06868 -0.65741 1.40664 -2.67103 1.38978 -2.82935 -0.62383 -2.76707 -0.70302 1.50250 0.02554 -3.13326 -3.12651 -0.00212 3.13136 -0.01561 0.00283 3.13905 3.12283 -0.01969 0.00037 3.14103 -0.00190 3.13600 -3.13814 -0.00024 0.00060 -3.14049 -3.14005 0.00204 0.00017 3.14125 -3.13774 0.00335 0.00000 -0.00024 0.00010 -0.00005 0.00021 0.00001 0.00004 0.00004 -0.00001 0.00017 -0.00002 0.00004 0.00017 0.00001 0.00001 0.00007 0.00005 0.00004 0.00004 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00014 0.00000 -0.00002 -0.00003 0.00000 0.00006 0.00000 -0.00002 0.00003 -0.00009 0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00002 0.00007 -0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 0.00004 0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00046 -0.00053 0.00059 -0.00043 0.00099 0.00015 0.00032 0.00019 -0.00005 0.00022 0.00011 0.00019 0.00039 -0.00001 0.00014 0.00025 0.00028 0.00008 0.00008 -0.00009 0.00007 -0.00010 0.00005 0.00015 0.00035 0.00021 -0.00011 -0.00015 -0.00033 0.00040 -0.00038 0.00052 -0.00035 0.00005 0.00059 -0.00025 -0.00005 -0.00003 0.00008 0.00029 -0.00043 0.00052 -0.00057 0.00013 0.00012 0.00004 -0.00013 0.00031 0.00062 -0.00032 -0.00005 -0.00060 0.00014 0.00008 -0.00005 -0.00004 0.00014 -0.00032 0.00018 -0.00008 -0.00001 0.00009 -0.00009 0.00021 -0.00012 0.00020 -0.00012 -0.00008 -0.00111 -0.00063 -0.00101 0.00016 -0.00024 -0.00055 -0.00179 -0.00207 -0.00229 0.00171 0.00171 0.00083 0.00135 0.00161 0.00116 0.00169 0.00195 0.00151 0.00203 0.00229 -0.00086 -0.00163 -0.00171 -0.00080 -0.00157 -0.00165 -0.00149 -0.00226 -0.00234 -0.00072 -0.00119 -0.00074 -0.00121 -0.00046 -0.00093 0.00044 0.00133 0.00091 0.00105 0.00194 0.00151 0.00119 0.00208 0.00166 -0.00058 -0.00059 -0.00018 -0.00018 0.00048 0.00098 -0.00002 0.00048 0.00031 0.00033 0.00032 0.00034 0.00007 0.00024 -0.00043 -0.00026 -0.00026 -0.00008 -0.00028 -0.00009 0.00008 -0.00011 -0.00009 -0.00028 -0.00009 -0.00057 0.00009 -0.00007 0.00022 0.00001 -0.00026 -0.00008 0.00001 0.00048 -0.00021 -0.00003 0.00005 0.00005 -0.00011 -0.00003 -0.00010 -0.00003 0.00004 0.00013 -0.00003 0.00007 -0.00004 -0.00004 0.00054 -0.00010 0.00021 0.00008 -0.00027 -0.00011 0.00061 -0.00053 0.00049 -0.00028 0.00005 -0.00005 -0.00047 0.00030 0.00018 0.00032 -0.00011 0.00015 -0.00038 -0.00011 -0.00007 -0.00011 0.00018 0.00004 0.00025 0.00025 -0.00047 0.00010 -0.00011 0.00017 -0.00001 -0.00016 -0.00004 0.00004 -0.00001 0.00005 -0.00019 0.00014 -0.00010 -0.00003 0.00012 0.00007 -0.00007 0.00000 -0.00032 -0.00037 -0.00059 -0.00043 -0.00002 -0.00017 -0.00029 -0.00039 -0.00033 0.00015 0.00029 0.00086 0.00045 0.00091 0.00086 0.00045 0.00091 0.00014 -0.00027 0.00019 -0.00120 -0.00160 -0.00160 -0.00137 -0.00177 -0.00178 -0.00108 -0.00148 -0.00149 -0.00037 -0.00007 -0.00012 0.00018 0.00017 0.00047 0.00111 0.00120 0.00074 0.00164 0.00173 0.00126 0.00134 0.00142 0.00096 0.00016 0.00003 -0.00010 -0.00024 -0.00009 -0.00020 0.00023 0.00013 -0.00020 -0.00002 -0.00005 0.00013 0.00006 -0.00013 0.00016 -0.00002 0.00035 0.00017 0.00017 -0.00001 -0.00036 -0.00017 -0.00017 0.00001 -0.00057 -0.00109 0.00069 -0.00050 0.00118 0.00016 0.00005 0.00010 -0.00004 0.00073 -0.00010 0.00017 0.00044 0.00004 0.00003 0.00022 0.00018 0.00005 0.00012 0.00003 0.00004 -0.00004 0.00001 0.00011 0.00071 0.00017 0.00006 -0.00005 -0.00059 0.00031 0.00025 -0.00004 0.00018 -0.00035 0.00068 -0.00026 -0.00054 0.00030 0.00020 0.00062 -0.00052 0.00067 -0.00092 0.00000 0.00004 -0.00008 0.00005 0.00028 0.00089 -0.00003 -0.00051 -0.00050 0.00000 0.00027 -0.00007 -0.00020 0.00010 -0.00028 0.00017 -0.00004 -0.00020 0.00023 -0.00018 0.00018 0.00000 0.00027 -0.00019 -0.00008 -0.00139 -0.00097 -0.00155 -0.00027 -0.00026 -0.00072 -0.00201 -0.00248 -0.00259 0.00188 0.00200 0.00169 0.00180 0.00251 0.00203 0.00215 0.00286 0.00165 0.00176 0.00247 -0.00207 -0.00322 -0.00332 -0.00218 -0.00333 -0.00343 -0.00261 -0.00376 -0.00385 -0.00109 -0.00125 -0.00091 -0.00107 -0.00033 -0.00049 0.00156 0.00253 0.00166 0.00268 0.00365 0.00279 0.00253 0.00350 0.00264 -0.00045 -0.00057 -0.00032 -0.00043 0.00040 0.00078 0.00022 0.00061 0.00014 0.00033 0.00027 0.00046 0.00012 0.00011 -0.00026 -0.00028 0.00009 0.00009 -0.00010 -0.00010 -0.00028 -0.00029 -0.00027 -0.00027 2.71772 2.81947 2.85604 2.65844 2.97832 2.95239 2.87393 2.08428 2.07637 2.91271 2.08690 2.08391 2.67213 2.65702 2.09163 2.07903 2.65639 2.68175 2.07184 2.67741 2.06641 2.67781 2.06938 2.07073 1.87161 1.87816 1.80440 1.79996 1.94995 1.99778 1.94402 1.95678 1.94357 1.88218 1.87289 1.86071 1.84120 2.06367 1.79561 1.92267 1.95428 1.92012 1.96840 1.90101 1.90834 2.28568 2.08910 1.80812 1.91564 1.85511 1.95824 2.00075 1.91874 1.97549 2.16807 2.13948 2.07669 2.10724 2.09925 2.04544 2.11048 2.12727 2.09974 2.09278 2.09067 2.11591 2.07949 2.08778 1.65860 -0.37708 -2.61782 0.65380 -1.44050 2.76849 -1.98672 0.06202 2.27018 -0.05569 3.10356 -0.04297 -2.13192 2.08364 2.04293 -0.04602 -2.11364 -2.13536 2.05888 -0.00874 0.42427 -1.62224 2.54260 -1.51994 2.71673 0.59838 2.52072 0.47421 -1.64414 0.01496 -3.11476 1.96184 -1.16789 -2.08527 1.06819 -0.65585 1.40916 -2.66937 1.39246 -2.82570 -0.62105 -2.76454 -0.69952 1.50513 0.02509 -3.13383 -3.12682 -0.00255 3.13176 -0.01483 0.00305 3.13966 3.12298 -0.01936 0.00064 3.14149 -0.00178 3.13611 -3.13840 -0.00052 0.00069 -3.14040 -3.14015 0.00195 -0.00012 3.14097 -3.13801 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000046 0.008531 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.756957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 4 7 4 8 4 5 6 13 14 7 15 16 8 9 17 18 10 11 19 12 20 12 21 22 1.4385 1.4926 1.511 1.407 1.5754 1.5623 1.5208 1.1029 1.0988 1.541 1.1044 1.1027 1.4138 1.406 1.1068 1.1001 1.4056 1.4191 1.0963 1.4168 1.0935 1.4171 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 4 4 4 5 5 6 1 1 1 2 2 3 3 3 3 7 7 15 3 3 8 1 1 1 5 5 17 2 2 6 6 6 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 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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 = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 5 5 13 13 3 3 3 15 15 15 16 16 16 3 3 9 9 3 3 8 8 2 2 6 6 6 6 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 7 7 7 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 3 14 5 17 18 1 3 14 6 10 1 2 14 1 2 14 1 2 14 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 2 10 2 10 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 95.1107 -21.5497 -149.9011 37.4755 -82.5198 158.6638 -113.7156 3.6958 130.2201 -3.2983 177.7063 -2.5588 -122.2531 119.24 116.9349 -2.7595 -121.2664 -122.4413 117.8643 -0.6426 24.4275 -92.7625 145.8703 -86.9616 155.8483 34.4811 144.5757 27.3856 -93.9816 0.9197 -178.3913 112.4576 -66.8534 -119.4579 61.2311 -37.6669 80.5944 -153.0387 79.6287 -162.11 -35.7431 -158.5416 -40.2803 86.0866 1.4634 -179.5225 -179.1356 -0.1215 179.4137 -0.8944 0.1622 179.8541 178.9251 -1.1282 0.0213 179.968 -0.1089 179.6795 -179.8023 -0.0139 0.0345 -179.9367 -179.9118 0.1171 0.0096 179.9806 -179.779 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389892 0.000000 2.402013 2.441000 0.000000 1.440698 1.446978 1.534235 0.000000 2.354628 3.542677 1.509938 2.392861 0.000000 3.174200 2.308443 1.484475 2.305883 2.545235 0.000000 1.431757 3.322469 2.369942 2.332130 1.514018 3.096831 0.000000 3.136459 1.370091 2.346662 2.230065 3.496697 1.386311 3.548291 0.000000 4.408006 3.601323 2.596214 3.673974 3.288954 1.384073 4.009602 2.407883 0.000000 4.345232 2.432817 3.667413 3.570600 4.743071 2.420756 4.705921 1.381765 2.825188 0.000000 5.333937 4.119650 3.819886 4.609684 4.579898 2.387762 5.053890 2.754863 1.397271 2.431525 0.000000 5.308716 3.669957 4.234163 4.569323 5.175412 2.768467 5.344609 2.378829 2.433668 1.395709 1.404276 0.000000 3.266669 3.062442 1.094660 2.201329 2.192254 2.122602 3.320710 2.997317 2.989417 4.246446 4.232131 4.736149 0.000000 2.054765 2.072858 2.190343 1.095531 3.027014 3.178778 3.099189 3.073536 4.525332 4.365565 5.488557 5.423829 2.386355 0.000000 2.777203 4.200061 2.134744 2.849440 1.096837 3.447139 2.137820 4.366374 4.205907 5.679590 5.550718 6.168834 2.386806 3.115789 0.000000 3.304854 4.308993 2.205616 3.351909 1.093510 2.782356 2.182213 3.947075 3.045861 5.024025 4.331878 5.167698 2.768247 4.062891 1.773412 0.000000 2.057267 3.426319 2.830487 2.857151 2.170750 3.021377 1.095442 3.367883 3.724615 4.286319 4.556633 4.796650 3.890152 3.815144 3.043914 2.439660 0.000000 2.073495 4.294757 3.321006 3.223119 2.181671 4.168739 1.093402 4.629422 5.008986 5.768868 6.071560 6.398632 4.148612 3.786166 2.383566 2.702199 1.776881 0.000000 4.892915 4.464271 2.901371 4.248407 3.258454 2.155988 4.249664 3.396664 1.084570 3.909706 2.160103 3.417931 3.110508 5.027469 4.047128 2.727013 4.057883 5.126395 0.000000 4.783820 2.726392 4.499383 4.083665 5.585591 3.406472 5.356814 2.155698 3.909493 1.084310 3.417649 2.161179 5.073265 4.766449 6.485415 5.966033 4.932405 6.374970 4.994004 0.000000 6.325995 5.205996 4.733692 5.646499 5.356116 3.375894 5.907404 3.841401 2.154245 3.410840 1.086593 2.158887 5.066950 6.519224 6.302953 4.928697 5.358154 6.871536 2.486957 4.309651 0.000000 6.287660 4.573673 5.319311 5.588031 6.239683 3.854871 6.341920 3.368721 3.412837 2.153312 2.158927 1.086476 5.801275 6.422895 7.246088 6.188429 5.714612 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1.08208 1.11788 1.13045 1.16028 1.17859 1.19863 1.21074 1.26690 1.34618 1.46374 1.47151 1.73641 1.84785 22.30626 22.47472 22.52996 22.53994 22.58262 22.61003 22.66038 22.68306 22.70908 22.80803 41.53648 41.58050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79393 -18.76805 -9.99854 -9.95414 -9.94216 -9.92286 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85936 0.94893 0.87557 1.23133 1.09415 1.11263 0.37456 0.28449 0.26629 1.13234 0.85926 0.95239 0.89118 0.98829 1.16328 1.29314 0.15141 0.32766 0.44031 1.17419 0.81401 0.72648 0.57201 0.89064 0.86475 0.93256 0.02881 0.04700 0.25142 1.17450 0.81394 0.75984 0.52407 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12.4098 8.7155 3.7534 -9.6032 -2.6768 -0.9048 -7.6318 -1483.3244 -567.3264 -222.9397 -25.2725 32.6420 5.0054 -6.8193 -6.5410 1.2995 -337.7289 -296.1514 -139.7613 12.1713 8.0384 -1.0897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436120 0.000000 2.437468 2.475333 0.000000 1.438458 1.510987 1.575432 0.000000 2.383805 3.516859 1.562251 2.462074 0.000000 3.388914 2.354593 1.520794 2.425606 2.592286 0.000000 1.492576 3.205425 2.426426 2.359307 1.540954 3.221554 0.000000 3.330340 1.407045 2.394908 2.355547 3.492503 1.413796 3.546022 0.000000 4.692543 3.663476 2.663330 3.818439 3.391948 1.406010 4.234698 2.438257 0.000000 4.592200 2.486013 3.743469 3.717062 4.750677 2.472970 4.723303 1.405603 2.867731 0.000000 5.661464 4.195325 3.906742 4.778988 4.665379 2.433948 5.256456 2.793948 1.419096 2.469117 0.000000 5.613397 3.736920 4.315275 4.731780 5.212119 2.815612 5.451641 2.409040 2.460090 1.416809 1.417059 0.000000 3.211099 3.220495 1.102899 2.233053 2.216455 2.189116 3.339167 3.153482 3.048625 4.438485 4.350722 4.899715 0.000000 2.053040 2.092637 2.307939 1.098794 3.274090 3.252026 3.254035 3.119077 4.612315 4.406092 5.567248 5.476725 2.504532 0.000000 2.790570 4.291085 2.201726 2.983130 1.104393 3.496447 2.181058 4.433525 4.254185 5.749803 5.604560 6.223081 2.394515 3.505358 0.000000 3.355828 4.180726 2.224236 3.385818 1.102669 2.722692 2.215669 3.807666 3.060091 4.873681 4.294147 5.049154 2.810181 4.270906 1.795906 0.000000 2.137062 3.120987 2.860843 2.801819 2.211346 3.118808 1.106831 3.228189 3.994311 4.165463 4.777126 4.842464 3.916615 3.829811 3.100411 2.488846 0.000000 2.087850 4.193279 3.397943 3.265450 2.235933 4.298342 1.100063 4.633079 5.239727 5.778432 6.274887 6.498029 4.179245 3.995138 2.458426 2.790739 1.807070 0.000000 5.175074 4.534822 2.970804 4.388687 3.415803 2.180610 4.545637 3.438410 1.096305 3.964020 2.187249 3.453884 3.113016 5.135719 4.096227 2.872008 4.451621 5.440881 0.000000 4.991187 2.768344 4.570534 4.211172 5.568286 3.461502 5.308325 2.179800 3.961104 1.093476 3.468007 2.199783 5.282005 4.784426 6.553950 5.786626 4.702341 6.310677 5.057406 0.000000 6.677164 5.290079 4.828412 5.823580 5.464793 3.428021 6.153636 3.888957 2.182235 3.455350 1.095064 2.179210 5.174545 6.604993 6.355292 4.933383 5.656762 7.123919 2.517506 4.368442 0.000000 6.606079 4.645081 5.409276 5.756624 6.277703 3.911298 6.446900 3.405184 3.449260 2.172706 2.178019 1.095723 5.980474 6.471944 7.302239 6.066174 5.753810 7.469021 4.354368 2.528163 2.502703 0.000000 2.0192542 0.7652465 0.6314514 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4114 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.38D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.620135195920 -536.673710954862 -0.053575758942 -536.775300381954 -0.101589427092 -536.784888340578 -0.009587958623 -536.792461586843 -0.007573246266 -536.792900175213 -0.000438588370 -536.792915628691 -0.000015453478 -536.792920195367 -0.000004566676 -536.792959301451 -0.000039106084 -536.792959240678 0.000000060773 -536.792959507161 -0.000000266483 -536.792959558672 -0.000000051511 -536.792959563118 -0.000000004446 -536.792959563200 -0.000000000082 -536.792959563220 -0.000000000021 -536.792959563219 0.000000000002 -536.792959563 16 5.351582822075e+02 -2.660528740876e+03 8.844541876043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.45146774e-02 1.31305076e+00 -3.23061665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010790246 -0.024202253 -0.006000154 -0.010181428 -0.018530281 -0.003612322 0.007928675 -0.001297196 -0.005821380 -0.036032509 -0.009322549 -0.023477219 -0.012256130 0.015516690 -0.003493985 0.003656624 0.015889057 -0.002117703 0.002358336 0.016165503 0.023289223 0.020574405 -0.001097919 0.008117331 0.002122788 0.007575663 -0.000479183 0.009305106 -0.015247911 0.004536981 0.013455243 0.006148368 0.003362090 0.008191413 0.004231821 0.001318177 -0.003882653 0.001324335 -0.005576843 -0.000955540 -0.010364345 -0.000134393 -0.004852577 0.003752945 -0.003270320 0.004054796 0.004449207 0.000876679 0.005654169 0.003882843 0.007790964 -0.006117583 -0.001576614 0.002122751 -0.002015980 0.007400883 -0.001363299 -0.000201636 -0.006737649 0.001085042 0.004590199 0.003964414 0.000984037 0.005394531 -0.001925013 0.001863526 0.036032509 0.009924044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.808094712071 -536.808192320385 -0.000097608314 -536.808189130546 0.000003189839 -536.808194034627 -0.000004904081 -536.808408928846 -0.000214894219 -536.808409059585 -0.000000130740 -536.808409113703 -0.000000054118 -536.808409242998 -0.000000129294 -536.808409248446 -0.000000005448 -536.808409248571 -0.000000000125 -536.808409248620 -0.000000000049 -536.808409248617 0.000000000003 -536.808409249 12 5.341992300119e+02 -2.630669888164e+03 8.702195864735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787060 -18.776881 -10.003484 -9.958983 -9.950739 -9.932256 -9.916045 -9.915498 -9.912917 -9.910196 -9.906839 -9.904574 -0.987153 -0.938051 -0.780335 -0.738845 -0.691321 -0.667893 -0.662669 -0.575033 -0.555682 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85927 0.95581 0.89029 1.16510 1.13323 1.10265 0.34560 0.34217 0.26986 1.13243 0.85921 0.95430 0.91019 0.97896 1.15412 1.26966 0.18840 0.35446 0.44480 1.17431 0.81402 0.72335 0.61640 0.86898 0.84541 0.91928 0.03157 0.07119 0.23481 1.17463 0.81392 0.76362 0.54996 0.74855 0.87016 0.84246 0.09704 0.10503 0.12850 1.17431 0.81420 0.72930 0.62488 0.90236 0.89518 0.86352 0.17544 0.15104 0.11437 1.17432 0.81398 0.74951 0.39527 0.88828 0.90778 0.81898 -0.06658 -0.09469 0.17575 1.17445 0.81416 0.74862 0.62000 0.96671 0.73130 0.87860 0.22257 0.07031 0.09232 1.17445 0.81383 0.77431 0.34032 0.84779 0.86599 0.82729 -0.05704 0.07247 0.15585 1.17439 0.81407 0.75023 0.54920 0.90090 0.92700 0.78537 0.05832 0.20401 0.23473 1.17433 0.81414 0.74837 0.53623 0.88724 0.93793 0.80646 0.05234 0.15077 0.24244 1.17439 0.81420 0.75164 0.52155 0.90732 0.91109 0.79168 0.09638 0.05779 0.22227 1.17443 0.81417 0.75619 0.52737 0.91909 0.90205 0.77533 0.13088 -0.02632 0.22834 0.51365 0.22022 0.51828 0.23779 0.51377 0.25624 0.51084 0.25602 0.51432 0.26442 0.51595 0.24737 0.51586 0.24518 0.51142 0.23670 0.51578 0.25833 0.51571 0.25623 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 O O C C C C C C C C C C H H H H H H H H H H -0.196441 -0.246526 -0.299310 -0.093863 -0.444608 0.237408 -0.319024 0.184741 -0.398211 -0.350240 -0.248317 -0.201532 0.266128 0.243928 0.229988 0.233141 0.221269 0.236671 0.238964 0.251883 0.225891 0.228060 0.00000 1.18362508e-01 1.28614242e+00 -1.91024312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3008 3.2690 -0.4855 3.3186 -67.4367 -69.4655 -68.3762 -6.1976 3.3362 0.0899 0.9894 -1.0393 0.0499 -6.1976 3.3362 0.0899 35.4910 0.2131 -3.0158 12.9693 10.7782 8.1393 -11.6069 -5.3631 -2.1176 -8.8650 -1608.3185 -571.8264 -228.3565 -44.9990 18.3331 -9.4000 2.0603 -10.1860 13.8835 -354.9291 -308.7713 -136.0599 10.5868 8.6265 -5.6809 0 -536.8084092 6.636E-9 1.126E-4 0.7355995,-0.7727173,0.0371177,-4.6077444,2.4803564,0.0668697 C01 [X(C10H10O2)] 0.1183625 1.2861424 -0.1910243 @ 0.000142382 0.000348150 0.000130432 0.000146157 -0.000033903 0.000025475 0.000064955 0.000292268 0.000104428 -0.000261942 -0.000231188 -0.000105633 -0.000121825 0.000062726 -0.000233455 0.000006204 0.000149433 -0.000062176 -0.000037542 -0.000456428 0.000049977 -0.000087756 -0.000164696 0.000039568 0.000016667 -0.000041352 -0.000012421 0.000086795 -0.000048422 0.000024714 0.000057259 0.000002223 0.000004088 -0.000072150 0.000084608 -0.000040518 -0.000011581 -0.000051260 -0.000054205 0.000065338 -0.000060654 0.000018943 0.000024023 0.000053428 0.000036777 0.000058253 -0.000019353 0.000065192 0.000017217 0.000071137 0.000020126 -0.000074219 0.000021948 -0.000001864 -0.000041780 0.000039327 -0.000000851 -0.000012441 -0.000015606 -0.000009240 0.000003983 0.000007705 0.000000199 0.000032002 -0.000010091 0.000000443 152.1058 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000152357 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18722.inp" -scrdir="/scratch/" chk=000152357-Freq.chk nprocshared=12 mem=21GB #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 000152357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000473 0.000125 0.007302 0.001687 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.627374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.4426896203 140 328 140 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436120 0.000000 2.437468 2.475332 0.000000 1.438457 1.510987 1.575432 0.000000 2.383806 3.516859 1.562251 2.462074 0.000000 3.388913 2.354593 1.520794 2.425606 2.592286 0.000000 1.492576 3.205425 2.426425 2.359307 1.540954 3.221553 0.000000 3.330340 1.407046 2.394909 2.355548 3.492504 1.413797 3.546022 0.000000 4.692543 3.663476 2.663329 3.818439 3.391947 1.406010 4.234697 2.438257 0.000000 4.592200 2.486014 3.743469 3.717062 4.750676 2.472970 4.723302 1.405603 2.867731 0.000000 5.661463 4.195325 3.906742 4.778989 4.665379 2.433948 5.256456 2.793948 1.419096 2.469116 0.000000 5.613396 3.736920 4.315274 4.731780 5.212119 2.815612 5.451640 2.409039 2.460090 1.416808 1.417059 0.000000 3.211099 3.220495 1.102899 2.233053 2.216455 2.189117 3.339167 3.153482 3.048625 4.438485 4.350723 4.899714 0.000000 2.053040 2.092636 2.307939 1.098793 3.274090 3.252025 3.254034 3.119077 4.612314 4.406092 5.567247 5.476724 2.504531 0.000000 2.790571 4.291085 2.201726 2.983130 1.104393 3.496446 2.181058 4.433526 4.254185 5.749802 5.604559 6.223081 2.394515 3.505359 0.000000 3.355828 4.180726 2.224235 3.385818 1.102668 2.722692 2.215669 3.807667 3.060090 4.873680 4.294147 5.049154 2.810181 4.270906 1.795906 0.000000 2.137062 3.120986 2.860843 2.801819 2.211347 3.118808 1.106831 3.228189 3.994311 4.165463 4.777127 4.842463 3.916616 3.829811 3.100412 2.488846 0.000000 2.087850 4.193278 3.397943 3.265449 2.235933 4.298341 1.100063 4.633079 5.239727 5.778431 6.274887 6.498028 4.179245 3.995138 2.458426 2.790739 1.807070 0.000000 5.175074 4.534822 2.970804 4.388687 3.415802 2.180610 4.545637 3.438410 1.096304 3.964020 2.187250 3.453883 3.113017 5.135719 4.096226 2.872008 4.451621 5.440880 0.000000 4.991187 2.768344 4.570534 4.211172 5.568286 3.461502 5.308325 2.179800 3.961105 1.093477 3.468007 2.199783 5.282005 4.784425 6.553950 5.786626 4.702340 6.310677 5.057406 0.000000 6.677164 5.290079 4.828412 5.823580 5.464792 3.428021 6.153636 3.888957 2.182236 3.455349 1.095064 2.179209 5.174546 6.604993 6.355291 4.933383 5.656762 7.123918 2.517507 4.368442 0.000000 6.606079 4.645082 5.409276 5.756624 6.277703 3.911298 6.446900 3.405184 3.449261 2.172706 2.178019 1.095724 5.980475 6.471944 7.302239 6.066174 5.753810 7.469021 4.354368 2.528164 2.502702 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:11,12,9,10,5,7,6,3,8,4,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.3/rA:22OOCCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s1s5;s2s6;s6;s8;s9;s10s11;s3;s4;s5;s5;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0192543 0.7652466 0.6314515 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= 4278 NPrTT= 22018 LenC2= 4114 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.38D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.652995965989 -536.697948348192 -0.044952382204 -536.790421123765 -0.092472775573 -536.799934555178 -0.009513431413 -536.807564624897 -0.007630069719 -536.808203347772 -0.000638722875 -536.808228290180 -0.000024942408 -536.808233962318 -0.000005672138 -536.808387852430 -0.000153890112 -536.808387853851 -0.000000001421 -536.808388103874 -0.000000250023 -536.808388206954 -0.000000103080 -536.808388212641 -0.000000005687 -536.808388212946 -0.000000000305 -536.808388212969 -0.000000000023 -536.808388212982 -0.000000000013 -536.808388212974 0.000000000008 -536.808388213 17 5.341993396062e+02 -2.630670167679e+03 8.702197502395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50195071. IVT= 80146 IEndB= 80146 NGot= 2818572288 MDV= 2769778758 LenX= 2769778758 LenY= 2769758717 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.27D+02 6.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 5.01D+01 1.41D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.32D-01 6.37D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.24D-04 1.09D-03. 45 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.03D-08 1.73D-05. 4 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.91D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 8.61D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.014 -0.090 105.368 9.475 -3.732 70.104 239.308 10.641 219.462 28.742 -12.184 115.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.500S Sat Sep 2 10:41:48 2017 -18.78705 -18.77688 -10.00348 -9.95898 -9.95074 -9.93225 -9.91605 -9.91549 -9.91291 -9.91019 -9.90683 -9.90457 -0.98715 -0.93805 -0.78033 -0.73884 -0.69132 -0.66789 -0.66267 -0.57503 -0.55568 -0.53430 -0.52777 -0.47372 -0.45391 -0.44917 -0.43925 -0.40457 -0.39389 -0.38855 -0.37787 -0.36117 -0.35891 -0.33206 -0.32641 -0.32080 -0.30548 -0.28895 -0.28485 -0.27884 -0.23124 -0.22671 -0.19222 -0.04343 -0.02672 0.04822 0.06080 0.08084 0.08351 0.09863 0.10168 0.11008 0.12088 0.12912 0.13944 0.14800 0.14986 0.15523 0.16786 0.17936 0.20037 0.20998 0.21958 0.22280 0.23206 0.23814 0.26161 0.26277 0.27080 0.28506 0.30388 0.30978 0.31749 0.32167 0.34037 0.34265 0.35710 0.35981 0.36484 0.37154 0.38464 0.39023 0.40477 0.40812 0.41648 0.42256 0.43753 0.44543 0.46531 0.48496 0.49635 0.51595 0.53173 0.56168 0.58514 0.61456 0.62169 0.63274 0.65494 0.70809 0.73834 0.77516 0.81755 0.87276 0.89674 0.91175 0.91499 0.93210 0.95225 0.96484 0.99184 1.00044 1.01413 1.02985 1.05400 1.07039 1.11305 1.12043 1.16605 1.18088 1.18739 1.19600 1.25496 1.35176 1.43160 1.46135 1.71121 1.84088 22.29791 22.46849 22.52424 22.53525 22.57822 22.60385 22.64958 22.66174 22.68642 22.77856 41.51742 41.57794 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 O O C C C C C C C C C C H H H H H H H H H H -0.196472 -0.246546 -0.299327 -0.093783 -0.444563 0.237429 -0.319026 0.184844 -0.398263 -0.350257 -0.248288 -0.201564 0.266109 0.243904 0.229974 0.233123 0.221253 0.236667 0.238963 0.251890 0.225870 0.228065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.196472 -0.246546 -0.033219 0.150122 0.018534 0.237429 0.138894 0.184844 -0.159300 -0.098367 -0.022419 0.026502 0.00000 1.38537736e-01 1.29303141e+00 -1.16763195e-01 1.37014146e+02 -9.00701654e-02 1.05368222e+02 9.47496560e+00 -3.73154954e+00 7.01039955e+01 -12.4679 -0.0009 -0.0009 -0.0008 10.9896 15.6325 67.4858 112.6324 201.3347 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 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 67.2233 112.6289 201.3327 222.4573 288.5005 373.6378 429.7853 471.5163 525.9558 543.6263 558.6871 613.0747 636.2882 724.6808 750.4116 755.2355 783.7427 822.8812 835.5575 854.3464 871.6365 883.4410 904.2812 932.7097 934.5761 972.9888 1015.5821 1025.9530 1033.2034 1069.6788 1092.0371 1142.0511 1164.0707 1168.4611 1174.5443 1213.2940 1238.5566 1249.5483 1264.1389 1287.0680 1310.6798 1321.4846 1334.3271 1396.7849 1445.9767 1456.3524 1469.4523 1485.4408 1604.5772 1617.6178 3004.8453 3020.5614 3044.6923 3092.5432 3109.8486 3114.6385 3126.0133 3138.0768 3159.8714 3176.1616 4.5608 3.6082 4.3359 2.4039 4.5592 3.5982 3.9488 3.8678 5.1724 4.8794 3.7648 7.4031 3.1468 3.9230 4.1557 1.3574 4.4814 4.8422 4.3380 1.5299 3.6439 2.4524 2.3557 1.5940 2.1644 1.3014 2.0932 4.1786 2.4322 1.8217 1.8933 1.3823 1.1178 1.2643 1.6866 1.5012 1.7269 1.7053 1.4603 1.5433 1.2633 1.3433 1.2951 6.8303 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