Gaussian 09 GINC-KIMIK2023 CBGUSER 000095633 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30184.inp" -scrdir="/scratch/" chk=000095633.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 000095633 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 4 3 5 6 14 5 7 15 16 17 8 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.4382 1.4554 1.4388 1.4457 1.5327 1.1055 1.5437 1.5175 1.1102 1.1017 1.1011 1.5011 1.1109 1.1107 1.0989 1.0996 1.0943 1.4047 1.402 1.3955 1.0926 1.3985 1.0877 1.3997 1.0887 1.3976 1.0886 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 3 3 1 1 1 2 2 6 1 1 1 5 5 7 2 2 2 4 4 16 3 3 3 8 8 18 4 4 4 20 20 21 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 2 6 14 6 14 14 5 7 15 7 15 15 4 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.5206 109.133 106.2807 110.2091 107.8045 109.9863 106.8628 115.2678 104.4669 107.1884 104.9878 114.2604 112.9045 112.103 105.1855 104.4951 107.7564 114.7604 113.4243 110.4337 111.9593 109.8129 108.4051 109.3719 111.7862 105.2837 111.5132 110.521 112.0959 106.1394 108.2987 108.0269 119.7794 120.5133 119.7033 120.068 119.4569 120.4745 119.9453 120.2981 119.7566 120.1911 119.8638 119.9451 120.2863 119.7418 119.9718 119.8058 120.0602 120.1339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 1 2 2 2 14 14 14 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 3 3 18 18 19 19 6 6 10 10 6 6 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 4 4 4 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 14 5 7 15 1 6 14 4 16 17 8 18 19 8 18 19 8 18 19 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -13.9824 105.1573 -128.2622 1.7449 123.3449 -117.2786 21.4284 -97.857 136.3503 -20.1065 -141.3325 101.1883 85.186 -36.51 -151.0401 -157.9574 80.3466 -34.1835 -37.0936 -158.7897 86.6802 11.0211 125.2761 -106.4937 -105.7888 8.4662 136.6964 124.5337 -121.2114 7.0189 -63.8037 54.0087 174.5779 51.4255 169.2379 -70.1928 -178.4995 -60.6871 59.8822 -54.1196 126.6029 67.8294 -111.4482 -175.9747 4.7478 -179.2418 1.0453 0.0417 -179.6713 179.1426 -0.8834 -0.1355 179.8385 0.0798 -179.9243 179.7898 -0.2143 0.1086 -179.9528 -179.8656 0.0731 -0.1072 179.9395 179.8969 -0.0564 0.0128 179.9661 -179.9257 0.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5266 LenP2D= 17994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.43D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00082 0.00249 0.00454 0.00573 0.01528 0.02030 0.02077 0.02101 0.02106 0.02110 0.02116 0.02123 0.02131 0.03282 0.04032 0.04241 0.04604 0.05477 0.05567 0.05702 0.05768 0.06116 0.06652 0.07426 0.09119 0.09455 0.10323 0.10849 0.12001 0.14075 0.14619 0.15728 0.15986 0.15997 0.16000 0.16013 0.16027 0.16103 0.16525 0.19827 0.21952 0.21989 0.22095 0.23082 0.24149 0.25462 0.27078 0.29307 0.29700 0.31555 0.32441 0.32609 0.32781 0.33054 0.33368 0.33542 0.33708 0.33770 0.34205 0.34345 0.34546 0.34966 0.34968 0.35088 0.35134 0.35285 0.37091 0.39298 0.41758 0.42269 0.45313 0.45692 0.46030 0.47486 RFO step: Lambda=-8.65332915D-08. 1 2 3 0.00159870 0.00000307 0.00000000 0.00006941 0.00006939 0.00006939 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.77424 2.81532 2.80900 2.80243 2.89429 2.09832 2.92930 2.90251 2.08455 2.08627 2.08974 2.88100 2.09128 2.08814 2.08767 2.08502 2.09008 2.68441 2.67993 2.66894 2.06977 2.67250 2.07374 2.67397 2.07163 2.67064 2.07137 2.07109 1.84883 1.88318 1.84980 1.92907 1.92496 1.91980 1.88124 1.95542 1.77754 1.95440 1.83381 1.99429 1.95617 1.93565 1.83072 1.88832 1.90539 1.96788 1.94823 1.91960 1.99476 1.86526 1.86349 1.94245 1.91847 1.87378 1.94383 1.92383 1.92606 1.89320 1.88549 1.89002 2.11337 2.10027 2.06951 2.10452 2.07768 2.10095 2.11079 2.08327 2.08913 2.10119 2.08974 2.09226 2.09511 2.09211 2.09597 2.08525 2.09946 2.09848 0.52745 2.60701 -1.50421 -0.64650 1.49171 -2.68881 -0.18001 -2.26566 1.88094 -0.21890 -2.32329 1.87110 1.32526 -0.83177 -2.83274 -2.92128 1.20488 -0.79609 -0.82918 -2.98621 1.29600 0.52439 2.57527 -1.53678 -1.58626 0.46462 2.63575 2.47609 -1.75621 0.41492 -1.15701 0.94527 3.03210 0.85246 2.95474 -1.24161 3.08381 -1.09709 0.98974 -1.01686 2.13485 1.09805 -2.03343 -3.11156 0.04015 -3.12865 0.02172 0.00300 -3.12981 3.12835 -0.01052 -0.00338 3.14094 -0.00030 3.14059 3.13241 -0.00989 0.00103 -3.13985 3.13989 -0.00099 -0.00210 3.13991 3.14020 -0.00098 0.00174 -3.14027 -3.14057 0.00060 0.00011 0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 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 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00125 -0.00004 -0.00010 -0.00023 0.00055 -0.00030 -0.00119 -0.00015 0.00007 -0.00027 0.00020 -0.00001 0.00001 0.00003 -0.00005 -0.00005 0.00005 0.00001 0.00002 -0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00122 0.00074 0.00105 -0.00108 0.00016 0.00160 -0.00165 -0.00001 -0.00117 0.00013 0.00005 0.00000 0.00026 0.00059 -0.00157 -0.00210 0.00216 0.00163 -0.00084 0.00063 0.00020 0.00023 -0.00020 -0.00013 -0.00029 0.00019 -0.00067 0.00005 0.00003 0.00035 0.00025 0.00002 0.00025 -0.00018 -0.00006 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.01268 -0.01073 -0.01140 -0.00105 -0.00170 -0.00088 0.02185 0.02168 0.02177 -0.02209 -0.02206 -0.02284 -0.00358 -0.00373 -0.00396 -0.00197 -0.00212 -0.00235 -0.00298 -0.00313 -0.00336 0.01407 0.01144 0.01286 0.01468 0.01204 0.01347 0.01362 0.01099 0.01242 -0.00036 -0.00033 -0.00026 -0.00177 -0.00174 -0.00166 -0.00089 -0.00087 -0.00079 -0.00289 -0.00294 -0.00253 -0.00259 -0.00256 -0.00261 -0.00002 0.00031 0.00003 0.00036 0.00003 0.00013 -0.00003 0.00008 -0.00002 0.00012 -0.00035 -0.00021 0.00001 0.00002 -0.00009 -0.00008 0.00001 0.00003 -0.00013 -0.00011 0.00000 -0.00002 -0.00001 -0.00003 -0.00075 -0.00004 -0.00024 0.00027 -0.00042 0.00026 0.00090 0.00015 -0.00005 0.00022 -0.00015 0.00000 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00003 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00104 -0.00008 -0.00072 0.00079 -0.00038 -0.00123 0.00152 -0.00002 0.00108 -0.00011 0.00006 -0.00020 -0.00020 -0.00048 0.00142 0.00146 -0.00168 -0.00152 0.00084 -0.00045 -0.00019 -0.00020 0.00014 0.00016 0.00021 -0.00014 0.00055 -0.00006 -0.00009 -0.00025 -0.00019 0.00002 -0.00022 0.00017 0.00005 -0.00001 0.00000 0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.01068 0.00921 0.00948 0.00039 0.00076 0.00015 -0.01793 -0.01779 -0.01799 0.01788 0.01815 0.01880 0.00374 0.00380 0.00399 0.00259 0.00265 0.00284 0.00366 0.00372 0.00391 -0.01108 -0.00924 -0.01035 -0.01155 -0.00971 -0.01082 -0.01053 -0.00869 -0.00980 0.00019 0.00020 0.00013 0.00136 0.00138 0.00131 0.00050 0.00051 0.00044 0.00314 0.00309 0.00286 0.00281 0.00293 0.00288 -0.00008 -0.00027 -0.00003 -0.00022 0.00006 -0.00004 0.00002 -0.00009 0.00002 -0.00007 0.00022 0.00013 0.00000 -0.00003 0.00010 0.00008 -0.00001 -0.00001 0.00008 0.00008 0.00000 0.00000 0.00002 0.00002 0.00054 -0.00005 -0.00036 -0.00001 0.00013 -0.00005 -0.00029 -0.00001 0.00002 -0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00011 0.00015 -0.00022 -0.00019 0.00046 -0.00012 -0.00006 -0.00021 0.00007 0.00015 -0.00019 0.00011 0.00008 -0.00051 -0.00050 0.00058 0.00017 0.00009 0.00014 0.00001 0.00003 -0.00006 0.00004 -0.00008 0.00005 -0.00012 -0.00001 -0.00006 0.00010 0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00206 -0.00154 -0.00190 -0.00057 -0.00089 -0.00067 0.00393 0.00386 0.00373 -0.00422 -0.00389 -0.00411 0.00023 0.00015 0.00010 0.00055 0.00047 0.00042 0.00067 0.00059 0.00054 0.00297 0.00215 0.00253 0.00312 0.00230 0.00268 0.00307 0.00225 0.00264 -0.00012 -0.00008 -0.00007 -0.00046 -0.00042 -0.00041 -0.00039 -0.00035 -0.00034 0.00025 0.00015 0.00033 0.00023 0.00037 0.00027 -0.00010 0.00003 0.00000 0.00013 0.00009 0.00009 -0.00001 -0.00001 0.00000 0.00005 -0.00013 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00001 2.77478 2.81527 2.80864 2.80243 2.89442 2.09828 2.92901 2.90250 2.08457 2.08623 2.08978 2.88099 2.09128 2.08815 2.08766 2.08500 2.09008 2.68443 2.67992 2.66893 2.06976 2.67250 2.07374 2.67397 2.07163 2.67063 2.07137 2.07110 1.84875 1.88329 1.84994 1.92884 1.92477 1.92027 1.88112 1.95536 1.77733 1.95447 1.83396 1.99410 1.95628 1.93572 1.83021 1.88783 1.90597 1.96805 1.94832 1.91974 1.99477 1.86529 1.86343 1.94249 1.91840 1.87383 1.94371 1.92382 1.92600 1.89330 1.88555 1.89007 2.11339 2.10025 2.06950 2.10452 2.07767 2.10096 2.11080 2.08326 2.08913 2.10119 2.08973 2.09226 2.09510 2.09211 2.09597 2.08525 2.09947 2.09847 0.52539 2.60547 -1.50611 -0.64707 1.49082 -2.68947 -0.17608 -2.26180 1.88467 -0.22312 -2.32718 1.86700 1.32548 -0.83163 -2.83265 -2.92073 1.20535 -0.79567 -0.82851 -2.98562 1.29654 0.52736 2.57742 -1.53425 -1.58314 0.46692 2.63844 2.47917 -1.75396 0.41756 -1.15713 0.94519 3.03204 0.85200 2.95432 -1.24202 3.08342 -1.09745 0.98940 -1.01661 2.13500 1.09838 -2.03320 -3.11119 0.04042 -3.12874 0.02175 0.00301 -3.12968 3.12845 -0.01043 -0.00338 3.14093 -0.00030 3.14064 3.13227 -0.00997 0.00103 -3.13986 3.13990 -0.00099 -0.00210 3.13993 3.14015 -0.00101 0.00174 -3.14030 -3.14056 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000014 0.008317 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.004393e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 4 3 5 6 14 5 7 15 16 17 8 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27 1.4681 1.4898 1.4865 1.483 1.5316 1.1104 1.5501 1.5359 1.1031 1.104 1.1058 1.5246 1.1067 1.105 1.1047 1.1033 1.106 1.4205 1.4182 1.4123 1.0953 1.4142 1.0974 1.415 1.0963 1.4132 1.0961 1.096 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 3 3 1 1 1 2 2 6 1 1 1 5 5 7 2 2 2 4 4 16 3 3 3 8 8 18 4 4 4 20 20 21 6 6 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 2 6 14 6 14 14 5 7 15 7 15 15 4 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 105.9301 107.898 105.9855 110.5273 110.2919 109.9966 107.7872 112.0375 101.8456 111.9791 105.0697 114.2642 112.0802 110.9044 104.8928 108.1929 109.1709 112.7513 111.6252 109.9848 114.2913 106.8714 106.7698 111.294 109.9205 107.3598 111.373 110.2274 110.3552 108.4725 108.0307 108.2901 121.0869 120.3365 118.5741 120.5803 119.0424 120.3754 120.9392 119.3625 119.6981 120.3892 119.7331 119.8776 120.0408 119.8692 120.09 119.4761 120.2899 120.234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 4 3 3 3 5 5 5 3 3 3 1 1 1 2 2 2 14 14 14 1 1 1 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 3 3 18 18 19 19 6 6 10 10 6 6 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 4 4 4 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 14 5 7 15 1 6 14 4 16 17 8 18 19 8 18 19 8 18 19 2 16 17 2 16 17 2 16 17 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 30.2205 149.3706 -86.1849 -37.0415 85.4685 -154.0573 -10.314 -129.8129 107.7702 -12.5422 -133.115 107.2063 75.9318 -47.657 -162.3043 -167.3768 69.0345 -45.6128 -47.5086 -171.0973 74.2553 30.0455 147.5523 -88.0511 -90.8859 26.621 151.0175 141.8696 -100.6235 23.773 -66.2918 54.1601 173.7268 48.8425 169.2944 -71.1389 176.6894 -62.8587 56.708 -58.2618 122.3179 62.9136 -116.5067 -178.2791 2.3005 -179.2582 1.2445 0.1721 -179.3252 179.2413 -0.6025 -0.1934 179.9628 -0.0169 179.9427 179.4736 -0.5667 0.0589 -179.9 179.9022 -0.0567 -0.1205 179.9035 179.92 -0.0561 0.0996 -179.9243 -179.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301850 0.000000 1.438162 1.438765 0.000000 1.455371 2.375348 2.377779 0.000000 2.371443 1.445683 2.350220 1.543727 0.000000 2.437311 2.434493 1.532722 3.330388 3.227164 0.000000 2.392959 3.375333 3.443951 1.517511 2.571192 4.660876 0.000000 3.187012 3.733995 2.514638 4.410056 4.605196 1.501131 5.576635 0.000000 3.119232 4.435971 3.026462 4.476047 5.104109 2.514219 5.413861 1.404737 0.000000 4.535577 4.671599 3.645548 5.720153 5.705022 2.521183 6.906702 1.402047 2.427105 0.000000 4.432704 5.759840 4.345708 5.812832 6.488280 3.797686 6.634956 2.425915 1.395505 2.798667 0.000000 5.520621 5.945033 4.798180 6.816343 6.971743 3.803675 7.898925 2.424694 2.796224 1.398521 2.420193 0.000000 5.482620 6.407543 5.084696 6.859180 7.309389 4.304269 7.785486 2.803234 2.423084 2.424993 1.399743 1.397596 0.000000 2.064602 2.053002 1.105455 3.157495 3.172260 2.240031 3.869004 2.702100 3.080798 3.654703 4.204367 4.642228 4.872555 0.000000 2.046080 3.186531 3.055445 1.110228 2.224809 3.576791 2.191648 4.602215 4.591285 5.926853 5.901127 6.989362 6.982258 3.966398 0.000000 3.197817 2.025108 3.171552 2.240863 1.101707 4.214954 2.662107 5.570376 6.059162 6.623194 7.421361 7.889732 8.240398 3.764130 3.007868 0.000000 3.051936 2.067194 2.928596 2.224166 1.101082 3.308693 3.428577 4.777648 5.421971 5.782764 6.813984 7.105670 7.551838 3.898233 2.416782 1.809188 0.000000 2.536840 2.865590 2.176624 3.120487 3.167278 1.110930 4.577894 2.143333 2.865583 3.185477 4.159862 4.386735 4.780332 3.116036 3.020469 4.251799 2.987725 0.000000 3.329611 2.494526 2.158181 3.988575 3.447348 1.110652 5.341688 2.173594 3.446192 2.632771 4.598330 4.028316 4.832685 2.745026 4.283578 4.325777 3.349434 1.765842 0.000000 2.692306 3.249203 3.430984 2.175645 2.785414 4.852923 1.098884 5.728027 5.627686 6.978160 6.805442 7.957614 7.886213 3.576477 3.110159 2.615494 3.817319 5.009753 5.444780 0.000000 2.598828 4.166755 3.886576 2.163740 3.510929 5.019171 1.099573 5.688936 5.251386 7.062194 6.342430 7.904785 7.597649 4.208838 2.543047 3.739463 4.311478 4.907806 5.855804 1.757374 0.000000 3.366577 4.029772 4.349655 2.179348 2.934765 5.488247 1.094277 6.517535 6.409277 7.840732 7.651887 8.884070 8.805191 4.856976 2.558767 2.766333 3.614994 5.281407 6.081358 1.777661 1.775167 0.000000 2.415425 4.210756 2.817910 3.729224 4.627509 2.710555 4.536347 2.162519 1.092566 3.414328 2.165095 3.888763 3.416154 2.996035 3.799814 5.558242 5.032824 2.848994 3.790838 4.846355 4.260282 5.520628 0.000000 5.021481 4.658074 3.922761 6.050762 5.756953 2.736020 7.310844 2.165037 3.415851 1.087651 3.886299 2.156094 3.407863 3.992323 6.289655 6.620072 5.718737 3.412013 2.381071 7.343598 7.611630 8.182089 4.315668 0.000000 4.849782 6.466853 5.029006 6.199705 7.074157 4.668286 6.842505 3.412066 2.155419 3.887396 1.088729 3.406944 2.160097 4.856254 6.240183 7.979090 7.464398 4.931990 5.559333 7.043670 6.379830 7.851294 2.491731 4.975025 0.000000 6.540704 6.757624 5.713558 7.808734 7.849127 4.676061 8.916147 3.409888 3.884838 2.156733 3.407362 1.088615 2.158357 5.519966 7.993062 8.741326 7.932559 5.269237 4.705968 8.937031 8.961158 9.893720 4.977374 2.478394 4.306881 0.000000 6.481540 7.470394 6.136953 7.873082 8.375983 5.391729 8.734638 3.890706 3.407935 3.410407 2.160284 2.159135 1.087472 5.861032 7.979800 9.297345 8.633067 5.845046 5.900316 8.821665 8.473029 9.765224 4.314309 4.304930 2.487930 2.487377 0.000000 2.1425205 0.3967517 0.3481687 -9.90458 -9.89616 -9.89511 -9.89464 -9.89460 -9.89435 -9.88895 -9.88810 -1.00488 -0.91094 -0.77973 -0.73760 -0.69797 -0.67094 -0.64563 -0.62010 -0.56391 -0.54603 -0.53979 -0.51906 -0.46487 -0.45326 -0.44734 -0.42248 -0.40598 -0.40057 -0.39260 -0.37866 -0.36817 -0.36204 -0.35262 -0.34744 -0.34139 -0.32815 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85940 0.94026 0.90737 1.04317 1.11641 1.28271 0.25937 0.33381 0.40407 1.13233 0.85938 0.94313 0.89977 0.98673 1.21016 1.24208 0.17876 0.41929 0.38202 1.17461 0.81393 0.77445 0.49284 0.81773 0.70981 0.95223 0.02018 0.06627 0.20054 1.17446 0.81409 0.75397 0.50614 0.72277 0.89808 0.93061 0.03146 0.04388 0.14113 1.17439 0.81413 0.75021 0.61282 0.83630 0.88603 0.88293 0.12559 0.10831 0.16636 1.17422 0.81408 0.72592 0.67216 0.88349 0.92005 0.89765 0.08544 0.22621 0.16132 1.17422 0.81429 0.73015 0.67704 0.90967 0.90625 0.91355 0.19281 0.19156 0.20335 1.17437 0.81398 0.75717 0.36949 0.90645 0.92574 0.76754 -0.14292 -0.26553 0.20043 1.17435 0.81402 0.75181 0.54696 0.94263 0.92864 0.76354 0.10991 0.10665 0.23690 1.17437 0.81403 0.75266 0.54064 0.92041 0.93775 0.77105 0.08517 0.22407 0.24686 1.17439 0.81411 0.75545 0.51322 0.92178 0.94280 0.75712 -0.03738 0.15189 0.24052 1.17439 0.81412 0.75647 0.50242 0.93147 0.92943 0.76017 0.09301 0.01509 0.24271 1.17438 0.81415 0.75517 0.51702 0.93611 0.92019 0.76630 0.12952 -0.00389 0.24279 0.51740 0.22897 0.51756 0.25287 0.51540 0.25617 0.51960 0.27068 0.50757 0.26973 0.50805 0.26242 0.51031 0.25627 0.51038 0.25110 0.51294 0.27661 0.51400 0.21040 0.52078 0.24022 0.51999 0.25226 0.52011 0.25260 0.52012 0.24923 -1.4882 0.1677 -1.2017 1.9201 -65.2673 -75.7226 -80.0217 -2.5023 4.9393 1.4587 8.4033 -2.0521 -6.3512 -2.5023 4.9393 1.4587 2.4433 -6.7421 -11.9477 21.1403 4.6235 -5.8982 -5.4980 -2.0818 -8.2689 -5.6806 -3076.3242 -623.9453 -169.0475 79.0456 68.9293 79.2461 8.1183 27.3699 10.5649 -647.0665 -637.1145 -149.0270 7.2192 20.7073 24.0211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359390 0.000000 1.468066 1.486461 0.000000 1.489803 2.404940 2.361210 0.000000 2.360187 1.482984 2.400778 1.550117 0.000000 2.465332 2.472327 1.531591 3.670618 3.570005 0.000000 2.508278 3.262342 3.129344 1.535940 2.592065 4.610867 0.000000 3.168626 3.844950 2.567329 4.589620 4.864011 1.524559 5.299035 0.000000 3.124086 4.589249 3.159604 4.596428 5.281459 2.564886 5.217588 1.420531 0.000000 4.514955 4.798826 3.676400 5.877306 6.008345 2.553325 6.464037 1.418156 2.440524 0.000000 4.439057 5.944139 4.490025 5.871099 6.654174 3.862729 6.316963 2.460485 1.412342 2.817507 0.000000 5.511366 6.110901 4.871540 6.923738 7.248174 3.859197 7.383688 2.464441 2.824896 1.414228 2.442843 0.000000 5.484927 6.600663 5.206751 6.925552 7.530072 4.375310 7.323950 2.850843 2.453343 2.449164 1.415005 1.413242 0.000000 2.125755 2.109726 1.110385 2.838186 3.037279 2.203394 3.046168 2.773219 3.335094 3.640660 4.474082 4.710153 5.061756 0.000000 2.071444 3.302560 3.253015 1.103096 2.214774 4.347973 2.187467 5.204080 5.009993 6.569972 6.244474 7.557474 7.422177 3.846914 0.000000 3.298419 2.107230 3.216797 2.223816 1.104008 4.477261 2.692825 5.763992 6.227969 6.819680 7.569155 8.066425 8.399211 3.587689 2.861034 0.000000 2.864289 2.121132 3.044601 2.211157 1.105841 3.864120 3.498289 5.235024 5.646169 6.408726 7.048682 7.676590 7.957128 3.895777 2.409614 1.810034 0.000000 2.579850 2.754786 2.134079 3.716531 3.554227 1.106657 4.933738 2.185034 2.911352 3.266771 4.235077 4.490703 4.883477 3.079748 4.152846 4.573638 3.528759 0.000000 3.372727 2.562540 2.131526 4.362287 3.911851 1.104997 5.232680 2.166394 3.467912 2.624255 4.626766 4.036800 4.859370 2.593696 5.131731 4.667904 4.195314 1.781976 0.000000 2.838090 3.027163 2.932478 2.194618 2.788431 4.444939 1.104746 5.115153 5.238311 6.110978 6.303309 7.048807 7.137519 2.522768 3.110613 2.730225 3.854675 4.982705 4.894685 0.000000 2.726016 4.082336 3.581509 2.179069 3.531181 4.939570 1.103345 5.334481 4.978014 6.508922 5.909525 7.249954 6.992083 3.399373 2.549738 3.772390 4.351709 5.282239 5.697856 1.791720 0.000000 3.460286 3.913078 4.084924 2.182705 2.943904 5.576781 1.106022 6.366148 6.295715 7.534323 7.399996 8.482353 8.427159 4.048471 2.513933 2.699736 3.737185 5.817219 6.135936 1.788898 1.790698 0.000000 2.454557 4.356795 2.983183 3.869152 4.750895 2.761557 4.566434 2.174433 1.095276 3.431134 2.181459 3.920134 3.447099 3.326248 4.115616 5.727847 5.063428 2.869094 3.825486 4.797208 4.269440 5.595215 0.000000 4.997695 4.750529 3.905260 6.237724 6.103731 2.749872 6.845125 2.177514 3.435692 1.097376 3.914879 2.177620 3.441228 3.865363 7.009350 6.830364 6.485389 3.487073 2.354651 6.383612 7.042862 7.867350 4.337772 0.000000 4.867361 6.660789 5.196340 6.219213 7.189828 4.738760 6.588558 3.450473 2.175382 3.913760 1.096261 3.437038 2.179335 5.187414 6.449973 8.106496 7.567325 5.002412 5.596860 6.700914 6.022211 7.629276 2.509912 5.011135 0.000000 6.530263 6.920946 5.772822 7.912061 8.144707 4.730875 8.329108 3.453605 3.921002 2.178429 3.438622 1.096122 2.179916 5.544404 8.590792 8.915878 8.582545 5.381672 4.711893 7.910523 8.223191 9.420508 5.016229 2.503795 4.346184 0.000000 6.489596 7.678797 6.271106 7.913911 8.586734 5.471271 8.233908 3.946817 3.446769 3.443732 2.183526 2.181338 1.095976 6.070151 8.377204 9.445901 9.024652 5.958405 5.934214 8.050134 7.814994 9.331092 4.353647 4.347606 2.513895 2.514653 0.000000 1.9508838 0.3919427 0.3495121 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5261 LenP2D= 17949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.02D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.008965486556 -577.086922114959 -0.077956628403 -577.224398255240 -0.137476140281 -577.227897746257 -0.003499491017 -577.231421769512 -0.003524023255 -577.231485821791 -0.000064052279 -577.231498439206 -0.000012617414 -577.231500543450 -0.000002104244 -577.231508976170 -0.000008432720 -577.231509169411 -0.000000193241 -577.231509145678 0.000000023733 -577.231509206691 -0.000000061013 -577.231509208233 -0.000000001543 -577.231509208340 -0.000000000106 -577.231509208350 -0.000000000010 -577.231509208359 -0.000000000009 -577.231509208 16 5.749786956533e+02 -2.905263323146e+03 9.734404550383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85491898e-01 6.59908204e-02 -4.72787440e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013730291 0.020884742 0.004372768 -0.000671693 -0.014462957 0.020927456 0.004008844 -0.007392538 -0.001323368 -0.007251942 0.005002667 -0.008546604 -0.007215475 -0.008308213 -0.004008969 0.001637548 -0.011113521 -0.003259512 -0.003223950 0.008252990 0.001504268 -0.004823682 -0.005663222 -0.004004126 -0.005792555 0.006748046 -0.001085064 0.000990473 -0.003278791 0.000504680 0.002403052 0.009665486 0.000183613 0.008446596 -0.007072569 0.001800445 0.009243024 0.004202489 0.001002983 0.005768934 -0.003170372 -0.002727838 -0.007766668 -0.001869448 0.001319697 -0.004725829 0.003688199 -0.005026796 -0.004783841 0.001404222 -0.006398445 -0.003919636 0.002179209 0.003093621 0.002390334 0.003583237 0.003558941 0.000403920 -0.004282657 0.003235103 0.001308078 0.002492448 -0.002520211 -0.007187850 -0.000485817 -0.003345780 -0.001647364 0.000811426 -0.000487410 -0.002021979 -0.005735446 -0.000013858 0.000970798 0.005011030 -0.000178682 0.004248318 -0.003028902 0.000787369 0.005482256 0.001938264 0.000635719 0.020927456 0.005983679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.242275343874 -577.242388024348 -0.000112680474 -577.242388079095 -0.000000054747 -577.242389045136 -0.000000966041 -577.242462144318 -0.000073099182 -577.242462313560 -0.000000169242 -577.242462312893 0.000000000666 -577.242462372299 -0.000000059405 -577.242462374793 -0.000000002495 -577.242462374810 -0.000000000017 -577.242462374833 -0.000000000023 -577.242462375 11 5.743243948213e+02 -2.886139361737e+03 9.643321579299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773849 -18.766016 -9.993763 -9.964253 -9.950328 -9.910048 -9.900625 -9.899774 -9.899191 -9.898998 -9.898484 -9.896211 -9.893302 -0.982454 -0.894784 -0.771828 -0.731232 -0.693247 -0.666229 -0.647568 -0.615683 -0.555528 -0.541834 -0.536723 -0.514652 -0.459103 -0.446620 -0.442107 -0.421162 -0.405944 -0.396935 -0.391027 -0.372057 -0.366641 -0.364853 -0.349023 -0.344982 -0.341495 -0.325470 -0.309964 -0.294491 -0.292283 -0.289342 -0.275050 -0.225065 -0.219010 -0.215732 -0.203350 -0.032246 -0.030746 0.042223 0.058370 0.082256 0.095271 0.102002 0.110124 0.113214 0.122256 0.133467 0.136032 0.137470 0.142426 0.144309 0.155844 0.167010 0.169453 0.175218 0.177990 0.184506 0.201444 0.204595 0.218141 0.232433 0.233695 0.249404 0.260496 0.277543 0.282617 0.287184 0.292128 0.301489 0.314466 0.320475 0.333485 0.336210 0.342194 0.350489 0.354535 0.361489 0.366619 0.376104 0.390043 0.399205 0.404211 0.409733 0.416793 0.422857 0.431767 0.438911 0.444387 0.464695 0.485342 0.492873 0.502064 0.554388 0.579158 0.586755 0.617405 0.637290 0.656692 0.671668 0.712078 0.767062 0.784827 0.822135 0.844338 0.863181 0.866931 0.901148 0.914943 0.917412 0.945261 0.956397 0.975214 0.989206 1.016472 1.033252 1.048907 1.054358 1.061430 1.083378 1.105869 1.118029 1.150520 1.164389 1.191879 1.196376 1.242081 1.291090 1.310704 1.353007 1.426221 1.504371 1.701620 1.785269 22.308703 22.445233 22.502250 22.557838 22.561415 22.569106 22.623453 22.644295 22.681531 22.692855 22.783516 41.525565 41.551597 29.117273 29.117474 15.960895 15.959746 15.958557 15.956121 15.955998 15.956149 15.955977 15.955172 15.954868 15.956347 15.954606 2.259188 2.773703 1.477444 1.510740 1.574154 1.605028 1.574325 1.584912 1.607180 1.668555 1.470447 1.454286 1.044325 1.239572 1.224146 1.386984 1.310995 1.375389 1.481634 1.221263 1.272711 1.203581 1.366725 1.224304 1.241657 1.384575 1.015396 1.520622 1.650192 1.562395 2.288877 2.184025 1.180821 1.477540 1.985323 1.380296 1.409507 2.073365 2.075009 1.166051 1.389296 1.313026 1.267354 1.534265 1.527174 1.368130 1.255280 1.459956 1.254136 1.287347 1.582420 1.256258 1.267852 1.525377 1.081262 1.274334 1.335827 1.417554 1.527420 1.547079 1.123662 1.215907 1.516666 1.251197 1.496188 1.348619 1.260568 1.648582 1.471937 1.856663 1.802102 1.661049 1.440609 1.965605 1.834864 1.895967 1.723113 1.719459 2.105991 1.748309 1.958349 1.808571 1.751588 1.958332 1.646368 2.067879 1.974760 2.249602 1.800949 1.686648 1.848083 1.801526 2.213922 2.023295 2.128616 3.154767 2.126123 1.784534 2.699510 2.409590 2.617941 2.736012 2.636927 2.820619 2.844416 2.963858 2.979023 2.962366 2.943120 2.947436 3.009976 2.898893 2.900915 2.918364 2.819761 2.872099 2.867657 2.811300 2.623126 2.699623 2.684790 2.669986 2.782689 2.571971 2.752797 2.790353 2.778440 2.765826 2.983019 2.961706 5.201364 5.192608 57.409296 57.405586 57.412577 57.404858 57.405152 57.394840 57.378385 57.399447 57.391534 57.389230 57.381377 105.844266 105.847512 5.743243948213D+02 PT4880.600S Thu Oct 5 02:17:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85929 0.94846 0.92547 1.00758 1.14037 1.25010 0.26137 0.34640 0.41406 1.13244 0.85930 0.94931 0.91302 0.94988 1.13519 1.31202 0.19077 0.39892 0.43192 1.17466 0.81394 0.77134 0.51562 0.81163 0.72020 0.92037 0.00588 0.05968 0.18306 1.17450 0.81405 0.75214 0.52782 0.68859 0.90584 0.93758 0.03837 0.07515 0.14650 1.17444 0.81417 0.74856 0.60947 0.82018 0.82938 0.93339 0.11282 0.08732 0.17939 1.17423 0.81409 0.72526 0.68044 0.86214 0.90702 0.92653 0.06653 0.19293 0.21655 1.17423 0.81436 0.72763 0.68271 0.91943 0.91451 0.88389 0.21601 0.20592 0.15332 1.17442 0.81403 0.75589 0.39497 0.88366 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0.234154 0.240130 0.215889 0.270420 0.230644 0.222623 0.223642 0.226204 0.00000 -6.77301267e-01 4.25138594e-01 5.92956092e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7215 1.0806 0.1507 2.0382 -63.7865 -76.4754 -78.6440 -4.8476 3.9444 -0.9679 9.1822 -3.5067 -5.6754 -4.8476 3.9444 -0.9679 -9.6376 2.0606 5.5522 22.4054 19.7441 7.1361 -3.1812 -3.9385 0.6968 -9.0471 -3024.9482 -630.8277 -242.5765 26.7838 45.3729 22.3658 -7.3583 -43.9493 8.5206 -656.2659 -614.7552 -147.8812 -12.3920 -8.2323 8.4558 0 -577.2424624 8.97E-9 3.037E-5 6.8267057,-2.6071827,-4.2195229,-3.6040712,2.932586,-0.7195972 C01 [X(C11H14O2)] -0.6773013 0.4251386 0.0592956 @ 0.000005058 0.000117265 -0.000007894 0.000064895 0.000055948 -0.000008156 -0.000046722 -0.000187136 0.000080741 -0.000014818 -0.000018996 -0.000047035 -0.000026794 0.000018504 -0.000001413 0.000011804 0.000001852 -0.000028486 0.000021073 0.000006361 0.000027013 -0.000003046 -0.000008566 -0.000003022 0.000007021 0.000009331 -0.000005395 -0.000001692 0.000009507 -0.000002442 -0.000003896 -0.000001111 -0.000005657 0.000000836 0.000004074 -0.000007544 -0.000005049 0.000002323 -0.000002831 -0.000012101 0.000012763 -0.000008675 0.000000249 0.000005574 -0.000000484 0.000003978 -0.000010166 0.000036275 0.000009027 -0.000008318 0.000017723 0.000007697 0.000000641 -0.000001792 0.000000492 0.000005621 0.000004961 0.000003147 -0.000012829 -0.000009368 -0.000006297 -0.000006102 -0.000004722 -0.000013525 -0.000007683 -0.000006743 -0.000001510 0.000000621 0.000000802 0.000002824 0.000001195 -0.000004516 -0.000003753 0.000002121 -0.000001473 0.000001724 0.000004595 -0.000006234 -0.000000621 0.000002614 -0.000003633 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000095633 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16989.inp" -scrdir="/scratch/" chk=000095633-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 000095633 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000040 0.094584 0.033107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.885093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.2403652352 158 368 158 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359390 0.000000 1.468066 1.486460 0.000000 1.489803 2.404940 2.361210 0.000000 2.360187 1.482984 2.400777 1.550117 0.000000 2.465333 2.472327 1.531592 3.670618 3.570004 0.000000 2.508278 3.262342 3.129344 1.535940 2.592065 4.610867 0.000000 3.168626 3.844949 2.567329 4.589619 4.864011 1.524559 5.299035 0.000000 3.124086 4.589248 3.159605 4.596428 5.281459 2.564886 5.217588 1.420531 0.000000 4.514955 4.798826 3.676400 5.877306 6.008345 2.553325 6.464036 1.418157 2.440524 0.000000 4.439058 5.944139 4.490026 5.871099 6.654174 3.862730 6.316963 2.460485 1.412343 2.817507 0.000000 5.511366 6.110900 4.871541 6.923738 7.248174 3.859197 7.383688 2.464442 2.824896 1.414228 2.442843 0.000000 5.484928 6.600663 5.206751 6.925552 7.530072 4.375310 7.323950 2.850843 2.453343 2.449164 1.415005 1.413242 0.000000 2.125754 2.109726 1.110385 2.838186 3.037279 2.203393 3.046169 2.773218 3.335093 3.640659 4.474082 4.710153 5.061756 0.000000 2.071443 3.302560 3.253014 1.103096 2.214773 4.347973 2.187467 5.204079 5.009993 6.569972 6.244474 7.557474 7.422177 3.846914 0.000000 3.298419 2.107230 3.216796 2.223816 1.104008 4.477261 2.692826 5.763992 6.227969 6.819680 7.569155 8.066425 8.399211 3.587689 2.861034 0.000000 2.864289 2.121131 3.044600 2.211157 1.105840 3.864120 3.498289 5.235024 5.646169 6.408725 7.048682 7.676590 7.957127 3.895777 2.409613 1.810034 0.000000 2.579850 2.754785 2.134079 3.716531 3.554226 1.106657 4.933738 2.185033 2.911352 3.266771 4.235077 4.490703 4.883477 3.079748 4.152845 4.573638 3.528759 0.000000 3.372727 2.562539 2.131525 4.362286 3.911850 1.104997 5.232679 2.166394 3.467912 2.624255 4.626767 4.036800 4.859370 2.593695 5.131730 4.667904 4.195313 1.781976 0.000000 2.838089 3.027164 2.932478 2.194618 2.788431 4.444939 1.104746 5.115153 5.238311 6.110978 6.303309 7.048807 7.137519 2.522768 3.110612 2.730225 3.854674 4.982705 4.894684 0.000000 2.726016 4.082337 3.581509 2.179069 3.531181 4.939571 1.103345 5.334481 4.978014 6.508922 5.909525 7.249955 6.992083 3.399373 2.549738 3.772390 4.351709 5.282239 5.697856 1.791720 0.000000 3.460286 3.913079 4.084925 2.182705 2.943904 5.576782 1.106022 6.366148 6.295715 7.534323 7.399997 8.482353 8.427159 4.048472 2.513933 2.699737 3.737185 5.817219 6.135936 1.788898 1.790698 0.000000 2.454557 4.356794 2.983184 3.869152 4.750895 2.761558 4.566434 2.174432 1.095276 3.431134 2.181460 3.920135 3.447099 3.326248 4.115616 5.727847 5.063428 2.869094 3.825486 4.797207 4.269440 5.595215 0.000000 4.997695 4.750529 3.905260 6.237723 6.103731 2.749871 6.845125 2.177514 3.435692 1.097376 3.914879 2.177621 3.441228 3.865362 7.009349 6.830363 6.485388 3.487073 2.354650 6.383612 7.042862 7.867350 4.337772 0.000000 4.867361 6.660788 5.196341 6.219213 7.189827 4.738760 6.588558 3.450473 2.175382 3.913760 1.096260 3.437038 2.179335 5.187414 6.449973 8.106496 7.567325 5.002411 5.596859 6.700913 6.022211 7.629276 2.509912 5.011134 0.000000 6.530263 6.920946 5.772822 7.912061 8.144707 4.730874 8.329108 3.453605 3.921002 2.178429 3.438622 1.096122 2.179916 5.544404 8.590792 8.915878 8.582545 5.381672 4.711893 7.910523 8.223192 9.420508 5.016229 2.503794 4.346184 0.000000 6.489596 7.678796 6.271106 7.913911 8.586734 5.471271 8.233908 3.946817 3.446769 3.443731 2.183526 2.181338 1.095976 6.070151 8.377204 9.445900 9.024651 5.958404 5.934213 8.050134 7.814995 9.331092 4.353647 4.347605 2.513895 2.514653 0.000000 C11H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,6,5,4,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27OOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s6;s8;s8;s9;s10;s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9508836 0.3919427 0.3495121 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= 5671 NPrTT= 28756 LenC2= 5261 LenP2D= 17949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.02D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -577.036884230541 -577.106932977509 -0.070048746967 -577.232445143894 -0.125512166385 -577.237929460688 -0.005484316794 -577.242338968118 -0.004409507430 -577.242419855454 -0.000080887336 -577.242434585793 -0.000014730339 -577.242437328450 -0.000002742657 -577.242494351738 -0.000057023288 -577.242494482715 -0.000000130977 -577.242494477755 0.000000004960 -577.242494531573 -0.000000053818 -577.242494534114 -0.000000002542 -577.242494534151 -0.000000000037 -577.242494534157 -0.000000000006 -577.242494534 15 5.743242646914e+02 -2.886139123350e+03 9.643319988889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.08D+02 7.43D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 4.63D+01 1.59D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.37D-01 8.14D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 2.67D-05 5.85D-04. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 8.24D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 7.12D-13 7.20D-08. 1 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.92D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.213 3.249 117.770 13.174 -7.889 80.098 247.057 9.947 225.039 33.639 -30.971 134.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1105.500S Thu Oct 5 02:22:35 2017 -18.77386 -18.76603 -9.99377 -9.96426 -9.95033 -9.91005 -9.90062 -9.89977 -9.89919 -9.89900 -9.89848 -9.89621 -9.89330 -0.98246 -0.89479 -0.77183 -0.73123 -0.69325 -0.66623 -0.64757 -0.61568 -0.55553 -0.54184 -0.53672 -0.51465 -0.45911 -0.44662 -0.44211 -0.42116 -0.40595 -0.39694 -0.39103 -0.37206 -0.36664 -0.36485 -0.34902 -0.34498 -0.34149 -0.32547 -0.30996 -0.29449 -0.29228 -0.28934 -0.27505 -0.22507 -0.21901 -0.21574 -0.20336 -0.03225 -0.03075 0.04222 0.05837 0.08226 0.09527 0.10200 0.11012 0.11321 0.12226 0.13347 0.13603 0.13747 0.14242 0.14431 0.15584 0.16700 0.16945 0.17521 0.17799 0.18450 0.20143 0.20459 0.21814 0.23243 0.23370 0.24940 0.26050 0.27753 0.28261 0.28720 0.29213 0.30148 0.31448 0.32046 0.33347 0.33620 0.34219 0.35046 0.35453 0.36148 0.36661 0.37610 0.39004 0.39922 0.40421 0.40975 0.41679 0.42286 0.43177 0.43891 0.44438 0.46470 0.48534 0.49287 0.50207 0.55440 0.57916 0.58673 0.61740 0.63728 0.65668 0.67165 0.71208 0.76706 0.78481 0.82212 0.84433 0.86317 0.86693 0.90115 0.91494 0.91741 0.94525 0.95639 0.97522 0.98921 1.01647 1.03326 1.04891 1.05435 1.06141 1.08337 1.10587 1.11802 1.15052 1.16439 1.19188 1.19638 1.24209 1.29109 1.31071 1.35300 1.42623 1.50437 1.70163 1.78525 22.30870 22.44523 22.50225 22.55784 22.56142 22.56910 22.62345 22.64430 22.68153 22.69285 22.78352 41.52556 41.55159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.285510 -0.272677 0.023452 -0.060482 -0.309182 -0.565579 -0.692042 0.473710 -0.377052 -0.446793 -0.226954 -0.218158 -0.246627 0.220404 0.237070 0.214914 0.211737 0.232745 0.223310 0.234149 0.240129 0.215893 0.270428 0.230642 0.222630 0.223654 0.226187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.285510 -0.272677 0.243856 0.176588 0.117468 -0.109523 -0.001870 0.473710 -0.106623 -0.216151 -0.004324 0.005496 -0.020440 0.00000 -6.85911571e-01 4.03961045e-01 9.66934143e-02 1.58213086e+02 3.24943142e+00 1.17770242e+02 1.31737661e+01 -7.88934974e+00 8.00975043e+01 -7.2251 -1.8187 -0.0001 0.0002 0.0003 7.0188 22.9451 30.5471 65.4479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3939 29.6079 65.4381 90.9625 118.9359 216.7672 227.3484 264.9710 288.1807 339.5735 389.7391 405.1220 453.7074 514.9501 575.5877 617.7564 670.7552 705.0287 706.3991 752.0806 771.1751 800.5241 826.0713 857.4500 877.7377 896.2544 922.9414 928.9656 954.5082 979.2521 990.3036 994.1884 1003.8396 1028.9608 1044.9952 1083.3268 1093.1416 1103.2315 1128.9733 1171.0446 1188.6776 1190.3432 1197.2608 1213.0908 1268.3289 1275.4562 1302.7671 1329.1012 1333.0185 1342.1891 1371.0445 1382.0458 1388.2540 1438.5361 1449.0857 1465.1149 1472.7281 1485.4281 1488.2752 1592.2377 1615.2772 2968.6131 2986.8894 2998.9812 3003.1545 3053.5285 3068.4162 3069.2664 3083.1428 3099.7668 3113.8770 3123.4420 3136.9843 3150.9019 3162.7995 3.8620 3.1284 4.2435 4.7866 3.5027 1.4245 1.9773 3.7321 4.0073 2.3733 2.4145 2.8280 2.7781 3.0637 5.3232 6.1688 6.9440 2.8676 2.1071 1.7188 3.5411 4.4554 2.9787 1.2457 3.5484 2.9482 1.5178 1.5317 3.5129 1.3976 4.2987 1.6104 2.2323 2.2241 1.9020 1.5890 1.9825 1.9405 1.7894 1.0569 1.4336 1.1339 1.2767 2.2181 1.2390 1.3767 1.4032 1.2662 1.2971 1.3526 1.4562 6.6641 1.2261 1.7425 1.2540 1.0492 1.0486 2.3020 1.0887 6.0464 6.0526 1.0848 1.0370 1.0595 1.0614 1.0897 1.1022 1.1049 1.0979 1.1002 1.0865 1.0869 1.0927 1.0954 1.1010 0.0011 0.0016 0.0107 0.0233 0.0292 0.0394 0.0602 0.1544 0.1961 0.1612 0.2161 0.2735 0.3369 0.4787 1.0391 1.3870 1.8407 0.8398 0.6195 0.5728 1.2408 1.6822 1.1976 0.5396 1.6107 1.3953 0.7618 0.7788 1.8857 0.7896 2.4839 0.9378 1.3254 1.3874 1.2237 1.0988 1.3957 1.3916 1.3438 0.8540 1.1934 0.9466 1.0783 1.9231 1.1743 1.3195 1.4032 1.3178 1.3579 1.4356 1.6127 7.4996 1.3923 2.1246 1.5514 1.3270 1.3400 2.9927 1.4207 9.0316 9.3043 5.6328 5.4510 5.6142 5.6401 5.9865 6.1140 6.1323 6.1490 6.2286 6.2071 6.2475 6.3352 6.4078 6.4888 1.1640 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