Gaussian 09 GINC-KIMIK2069 CBGUSER 000280810 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.09760959999994 0 1 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2445.inp" -scrdir="/scratch/" chk=000280810.chk nprocshared=4 mem=3GB #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 000280810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 12 14 14 14 13 13 13 5 22 11 8 9 11 8 10 13 15 12 16 12 17 14 18 19 20 21 1.343 1.3454 1.3447 1.3904 1.0159 1.3054 1.402 1.4043 1.4881 1.4018 1.401 1.5044 1.0923 1.3967 1.0924 1.3982 1.0915 1.4949 1.0906 1.1033 1.1004 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 8 8 9 8 8 10 6 6 7 6 6 12 7 7 12 5 5 6 9 9 10 1 1 1 2 2 3 11 11 11 19 19 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 11 9 11 11 10 13 13 7 15 15 12 16 16 12 17 17 6 14 14 10 18 18 2 3 7 3 7 7 19 20 21 20 21 21 102.3908 113.7386 119.9985 119.6246 120.3764 120.4728 118.3668 121.1603 119.6238 119.7998 120.5757 119.9026 119.8336 120.2627 119.555 121.1288 119.3161 116.307 126.2086 117.4843 120.4457 119.8388 119.7152 103.4269 103.4936 116.4588 103.7121 114.0295 114.1868 111.2421 111.0942 112.3909 106.5009 107.5217 107.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 4 4 9 9 11 11 8 8 11 11 8 8 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 6 6 16 16 7 7 17 17 5 5 5 6 6 6 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 11 11 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 6 14 7 15 7 15 12 16 12 16 5 14 5 14 6 15 6 15 12 17 12 17 1 2 3 1 2 3 10 18 10 18 9 18 9 18 19 20 21 19 20 21 -179.6082 -179.6983 0.3749 0.4564 -179.2389 -179.2886 1.0162 -0.4403 179.1751 179.3027 -1.0819 -129.6259 50.3075 50.6301 -129.4364 -0.194 179.4988 179.8508 -0.4564 -0.0857 -179.9733 179.8683 -0.0194 -179.4449 -59.0555 59.9413 0.6003 120.9897 -120.0136 0.1592 179.9755 -179.4545 0.3618 0.1032 -179.7133 179.9929 0.1764 -26.2522 92.2096 -146.8826 153.8218 -87.7165 33.1914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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= 5050 NPrTT= 26424 LenC2= 4591 LenP2D= 15848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.98D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00084 0.00210 0.00916 0.01467 0.01680 0.01802 0.01932 0.02069 0.02091 0.02116 0.02125 0.02146 0.02334 0.04036 0.07237 0.07339 0.09887 0.11880 0.14362 0.15155 0.15796 0.15934 0.15994 0.16021 0.16073 0.16150 0.18246 0.21954 0.22960 0.23383 0.24244 0.24563 0.25049 0.26009 0.26719 0.28231 0.28991 0.33066 0.33324 0.33704 0.34020 0.34365 0.34562 0.34716 0.34755 0.34893 0.37418 0.40433 0.41680 0.43377 0.45374 0.45606 0.45998 0.46365 0.48062 0.48912 0.49933 0.55141 0.72720 RFO step: Lambda=-2.28260971D-07. 1 2 3 0.00229646 0.00000286 0.00000000 0.00000239 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.67336 2.69785 2.68086 2.75707 1.87361 2.50259 2.67896 2.69541 2.81897 2.67124 2.66830 2.83693 2.06642 2.65780 2.06661 2.67117 2.06724 2.85914 2.06867 2.07650 2.08928 2.08923 1.78250 1.95119 2.06776 2.10031 2.11511 2.11142 2.08075 2.09036 2.09969 2.10354 2.07991 2.10813 2.06842 2.10663 2.07487 2.09904 2.10922 2.00816 2.17412 2.10090 2.10449 2.09157 2.08713 1.84363 1.86168 1.97208 1.83849 1.96758 1.96963 1.93006 1.93190 1.93089 1.89589 1.89639 1.87734 3.13983 -3.14036 0.00098 -0.00208 -3.13312 3.13851 0.00747 0.00295 3.14090 -3.13763 0.00031 -3.13839 0.00345 0.00217 -3.13918 0.00183 3.13301 3.10438 -0.04763 -0.00232 -3.13274 -3.10466 0.04811 2.72857 -1.46580 0.61456 -0.45158 1.63723 -2.56560 -0.00354 3.13735 -3.14141 -0.00051 0.00317 -3.13773 3.13352 -0.00738 -0.00117 2.10079 -2.10310 3.14015 -1.04107 1.03822 0.00002 -0.00008 -0.00011 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00007 0.00005 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00010 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00063 -0.00011 -0.00007 0.00012 -0.00002 0.00001 -0.00012 0.00007 -0.00018 0.00016 -0.00016 0.00019 0.00005 -0.00007 0.00001 0.00011 0.00000 -0.00008 0.00001 0.00003 0.00004 0.00004 -0.00005 -0.00028 0.00006 -0.00003 -0.00003 0.00000 -0.00029 0.00028 -0.00004 -0.00006 0.00010 -0.00004 0.00002 0.00002 0.00002 0.00009 -0.00010 -0.00008 0.00013 -0.00004 0.00000 0.00003 -0.00003 0.00035 0.00015 0.00007 -0.00012 -0.00009 -0.00033 0.00000 -0.00012 0.00023 0.00001 -0.00011 -0.00001 0.00050 -0.00051 -0.00073 -0.00049 -0.00021 -0.00049 -0.00021 0.00043 0.00015 0.00043 0.00015 -0.00156 -0.00135 -0.00156 -0.00135 0.00007 -0.00021 -0.00002 -0.00029 0.00042 -0.00024 0.00053 -0.00014 0.00360 0.00405 0.00359 0.00351 0.00395 0.00350 0.00006 -0.00006 0.00035 0.00023 -0.00049 -0.00037 0.00018 0.00030 -0.00024 -0.00031 -0.00025 -0.00047 -0.00054 -0.00048 0.00035 -0.00012 -0.00003 -0.00015 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00009 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00011 0.00009 0.00001 -0.00007 0.00005 0.00002 -0.00003 0.00001 -0.00004 -0.00008 0.00012 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00011 -0.00010 -0.00014 0.00009 0.00023 0.00002 0.00001 -0.00001 -0.00003 0.00008 0.00000 -0.00005 0.00055 -0.00029 0.00001 -0.00052 0.00015 -0.00058 0.00008 0.00044 0.00019 0.00051 0.00025 -0.00122 -0.00152 -0.00129 -0.00159 0.00031 -0.00035 0.00020 -0.00046 -0.00001 0.00008 0.00011 0.00020 0.00095 0.00088 0.00117 0.00084 0.00077 0.00106 -0.00014 -0.00025 0.00011 0.00000 -0.00008 0.00003 -0.00016 -0.00005 0.00111 0.00121 0.00113 0.00143 0.00153 0.00145 -0.00028 -0.00023 -0.00010 -0.00003 -0.00004 0.00000 -0.00006 0.00003 -0.00018 0.00017 -0.00013 0.00017 0.00005 -0.00003 0.00001 0.00008 0.00000 -0.00005 0.00001 0.00001 0.00004 0.00006 0.00004 -0.00025 0.00002 -0.00001 -0.00001 0.00001 -0.00040 0.00038 -0.00003 -0.00013 0.00015 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00010 0.00012 -0.00002 0.00003 -0.00001 -0.00003 0.00024 0.00006 -0.00007 -0.00004 0.00015 -0.00030 0.00000 -0.00012 0.00020 0.00009 -0.00011 -0.00006 0.00104 -0.00080 -0.00072 -0.00100 -0.00007 -0.00107 -0.00013 0.00087 0.00033 0.00093 0.00040 -0.00279 -0.00287 -0.00286 -0.00294 0.00037 -0.00055 0.00018 -0.00075 0.00042 -0.00016 0.00063 0.00006 0.00456 0.00492 0.00476 0.00435 0.00472 0.00456 -0.00009 -0.00031 0.00046 0.00023 -0.00056 -0.00034 0.00002 0.00024 0.00087 0.00090 0.00088 0.00096 0.00099 0.00097 2.67308 2.69762 2.68077 2.75705 1.87357 2.50259 2.67889 2.69544 2.81879 2.67141 2.66817 2.83710 2.06647 2.65777 2.06662 2.67125 2.06724 2.85909 2.06868 2.07651 2.08931 2.08928 1.78255 1.95094 2.06778 2.10030 2.11510 2.11143 2.08035 2.09074 2.09966 2.10341 2.08006 2.10811 2.06841 2.10666 2.07486 2.09905 2.10924 2.00807 2.17424 2.10088 2.10452 2.09156 2.08710 1.84386 1.86173 1.97201 1.83845 1.96773 1.96933 1.93007 1.93178 1.93109 1.89597 1.89628 1.87728 3.14087 -3.14117 0.00026 -0.00309 -3.13319 3.13744 0.00734 0.00382 3.14123 -3.13670 0.00071 -3.14118 0.00057 -0.00068 3.14107 0.00220 3.13245 3.10455 -0.04838 -0.00190 -3.13289 -3.10403 0.04817 2.73313 -1.46088 0.61932 -0.44723 1.64195 -2.56104 -0.00363 3.13704 -3.14095 -0.00028 0.00261 -3.13806 3.13354 -0.00714 -0.00030 2.10169 -2.10222 3.14112 -1.04008 1.03919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.009711 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.822045e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 12 14 14 14 13 13 13 5 22 11 8 9 11 8 10 13 15 12 16 12 17 14 18 19 20 21 1.4147 1.4276 1.4187 1.459 0.9915 1.3243 1.4176 1.4263 1.4917 1.4136 1.412 1.5012 1.0935 1.4064 1.0936 1.4135 1.0939 1.513 1.0947 1.0988 1.1056 1.1056 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 8 8 9 8 8 10 6 6 7 6 6 12 7 7 12 5 5 6 9 9 10 1 1 1 2 2 3 11 11 11 19 19 20 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 11 9 11 11 10 13 13 7 15 15 12 16 16 12 17 17 6 14 14 10 18 18 2 3 7 3 7 7 19 20 21 20 21 21 102.13 111.7951 118.474 120.3389 121.1871 120.9755 119.218 119.7688 120.3034 120.5237 119.1702 120.7871 118.5117 120.7009 118.8814 120.266 120.8495 115.0592 124.5679 120.3728 120.5783 119.8382 119.5835 105.6321 106.6662 112.9918 105.3377 112.7343 112.8516 110.5845 110.6898 110.632 108.6263 108.6553 107.5635 -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 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 22 4 4 9 9 11 11 8 8 11 11 8 8 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 6 6 16 16 7 7 17 17 5 5 5 6 6 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 5 11 11 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 11 6 14 7 15 7 15 12 16 12 16 5 14 5 14 6 15 6 15 12 17 12 17 1 2 3 1 2 3 10 18 10 18 9 18 9 18 19 20 21 19 20 179.8991 -179.9295 0.0559 -0.1194 -179.5146 179.8232 0.428 0.1691 179.9601 -179.773 0.018 -179.8165 0.1974 0.1245 180.1384 0.1046 179.508 177.8678 -2.7289 -0.133 -179.4926 -177.884 2.7564 156.3355 -83.9843 35.2116 -25.8739 93.8063 -146.9978 -0.203 179.757 -179.9895 -0.0295 0.1817 -179.7784 179.5374 -0.4227 -0.067 120.3663 -120.4988 179.9176 -59.6491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.09760959999994 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110208 0.000000 2.110578 2.115680 0.000000 8.304738 7.449199 7.227133 0.000000 7.077035 6.430520 6.144941 1.390426 0.000000 4.845217 4.298571 4.307566 3.628922 2.374955 0.000000 2.422213 2.392026 2.393521 5.939767 4.692410 2.423550 0.000000 3.687709 2.976875 2.985987 4.653938 3.505641 1.401976 1.401829 0.000000 5.060030 4.994910 4.996140 4.281779 2.957873 1.404302 2.797039 2.430289 0.000000 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13094 0.86128 1.02805 0.89233 1.17673 1.35914 1.41402 0.33310 0.44825 0.49689 1.13095 0.86129 1.02730 0.89869 1.40830 1.24680 1.29283 0.49240 0.37678 0.40702 1.13095 0.86129 1.02738 0.89896 1.41711 1.34111 1.18965 0.49622 0.44233 0.33566 1.13246 0.85928 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-3.3482 1.6357 0.8088 3.8132 -79.6240 -73.4040 -81.2747 3.7269 3.4270 0.4298 -1.5231 4.6969 -3.1738 3.7269 3.4270 0.4298 -70.0627 22.8704 9.0139 6.8161 27.0933 -18.7742 -6.3900 -0.6560 8.8423 1.6602 -2677.6811 -719.0929 -250.5790 -81.6158 215.3600 -24.3023 0.7966 45.2282 -22.4786 -640.7256 -488.8518 -184.5097 -15.4466 -0.6783 -4.3612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264486 0.000000 2.272676 2.263219 0.000000 8.483671 7.852445 7.410749 0.000000 7.232767 6.743421 6.418231 1.458981 0.000000 4.863469 4.490099 4.239325 3.682625 2.377514 0.000000 2.431894 2.438933 2.433193 6.104834 4.833103 2.455631 0.000000 3.699951 3.230969 2.848703 4.830060 3.679337 1.417642 1.413557 0.000000 5.050152 5.013544 5.044855 4.249145 2.791345 1.426348 2.811118 2.443817 0.000000 2.813396 3.321885 3.671396 6.464065 5.055482 2.855620 1.412003 2.458945 2.449255 0.000000 6.190931 5.602203 5.172741 2.305907 1.324315 1.491735 3.822180 2.524154 2.542316 4.347345 0.000000 4.212606 4.542827 4.818826 5.655067 4.197689 2.462964 2.433070 2.822369 1.406449 1.413524 3.832892 0.000000 1.414680 1.427639 1.418653 7.343067 6.171757 3.822172 1.501236 2.514672 4.311786 2.520393 5.037562 3.810488 0.000000 6.548973 5.714077 5.039689 2.726636 2.513297 2.607065 4.387149 2.973939 3.917978 5.273510 1.512992 5.069957 5.265019 0.000000 4.026719 3.264102 2.532251 4.949348 4.051391 2.186349 2.168105 1.093501 3.443835 3.440259 2.748333 3.915644 2.703334 2.591968 0.000000 6.117325 6.072152 6.106450 3.841766 2.438464 2.172463 3.904670 3.429000 1.093603 3.443407 2.739033 2.178219 5.405264 4.243849 4.343027 0.000000 2.481357 3.440071 4.000801 7.545444 6.125608 3.949506 2.178875 3.448552 3.443605 1.093937 5.441210 2.186457 2.732846 6.336983 4.338373 4.352922 0.000000 4.861024 5.376586 5.777671 6.292035 4.844315 3.452393 3.425961 3.917056 2.169918 2.173536 4.710476 1.094693 4.690870 6.042723 5.010323 2.509479 2.514962 0.000000 7.645219 6.776364 6.090950 2.241545 2.651446 3.521917 5.470199 4.057011 4.701207 6.293301 2.160009 5.958588 6.361950 1.098836 3.679288 4.818020 7.370666 6.866973 0.000000 6.212673 5.617581 4.520820 3.493924 3.232398 2.906054 4.281558 2.941257 4.254078 5.290329 2.166446 5.264786 4.993829 1.105598 2.372312 4.709196 6.304369 6.275582 1.790484 0.000000 6.349664 5.163203 4.778635 3.494286 3.232411 2.904015 4.281930 2.940902 4.251082 5.289478 2.165698 5.263225 4.977741 1.105571 2.380081 4.705944 6.306359 6.274565 1.790787 1.783909 0.000000 9.155233 8.602828 8.237128 0.991471 1.928617 4.304260 6.759610 5.568700 4.590877 6.947968 3.081705 5.979948 8.076664 3.702310 5.807124 3.960368 8.001508 6.469295 3.220240 4.445900 4.445760 0.000000 1.3986878 0.3393077 0.2887274 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= 154 154 154 154 154 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 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 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 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= 5050 NPrTT= 26424 LenC2= 4568 LenP2D= 15764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -776.099460646251 -776.144507115342 -0.045046469091 -776.299713554763 -0.155206439421 -776.309762547930 -0.010048993168 -776.321154144342 -0.011391596412 -776.323283913778 -0.002129769435 -776.323447770837 -0.000163857060 -776.323455710333 -0.000007939496 -776.323429883171 0.000025827163 -776.323429646047 0.000000237123 -776.323430143717 -0.000000497670 -776.323430174456 -0.000000030739 -776.323430188248 -0.000000013792 -776.323430189535 -0.000000001286 -776.323430189607 -0.000000000073 -776.323430189618 -0.000000000011 -776.323430190 16 7.737774999502e+02 -3.594469923509e+03 1.159969945396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31728884e+00 6.43547862e-01 3.18223035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.047999273 0.053417516 0.006155747 -0.005717693 -0.049732730 0.055702097 -0.013135666 -0.028777925 -0.067934539 -0.044785919 -0.008110806 -0.012841259 0.026084309 0.028990344 -0.007561246 -0.012967049 -0.003830623 -0.004021300 0.007661201 -0.002089049 -0.000812045 0.001841857 -0.006832210 0.001727923 -0.006027624 0.007332970 -0.000418069 0.010626787 0.005194745 0.000103221 0.010641919 -0.001658087 0.006319895 -0.000524335 0.010051898 0.001154455 -0.028015912 0.022548295 0.005360535 -0.009697513 -0.010360287 0.006397116 0.000796174 -0.001959427 -0.000275117 -0.001724463 -0.000788283 0.000143075 0.003105238 -0.001340260 -0.000240759 0.000503136 0.002765910 0.000630583 -0.000997138 0.000041057 -0.002074851 0.001639820 -0.004371134 -0.001853147 0.003751679 0.002063378 0.000697932 0.008941919 -0.012555292 0.013639752 0.067934539 0.018709969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -776.350181576161 -776.350422206947 -0.000240630786 -776.350422884731 -0.000000677784 -776.350424036418 -0.000001151687 -776.350425968731 -0.000001932313 -776.350394401311 0.000031567420 -776.350394616978 -0.000000215667 -776.350394476115 0.000000140863 -776.350394656863 -0.000000180748 -776.350394659934 -0.000000003070 -776.350394660100 -0.000000000166 -776.350394660134 -0.000000000033 -776.350394660134 0.000000000000 -776.350394660 13 7.728410560304e+02 -3.566224798220e+03 1.146501052026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.306657 -24.305128 -24.298451 -18.815304 -14.061939 -10.153646 -9.964462 -9.952752 -9.946441 -9.938016 -9.937378 -9.931411 -9.929125 -9.908185 -1.187654 -1.114566 -1.106106 -0.996117 -0.829120 -0.802911 -0.731028 -0.711598 -0.669834 -0.641364 -0.594893 -0.571142 -0.539611 -0.514929 -0.514020 -0.493840 -0.466597 -0.449058 -0.430783 -0.419213 -0.410729 -0.405143 -0.389832 -0.388686 -0.385388 -0.366588 -0.362087 -0.358851 -0.349670 -0.348265 -0.343218 -0.341225 -0.331746 -0.326969 -0.274484 -0.256393 -0.243082 -0.217900 -0.096689 -0.075427 -0.023506 0.008315 0.031712 0.041586 0.053677 0.061444 0.082071 0.099694 0.108614 0.120895 0.131060 0.138981 0.147304 0.167471 0.171375 0.174099 0.207923 0.214760 0.223279 0.241233 0.249918 0.257619 0.258497 0.274643 0.282602 0.284189 0.303297 0.315651 0.322111 0.340804 0.348045 0.359908 0.372115 0.380339 0.385115 0.391952 0.403163 0.404248 0.426648 0.440351 0.459812 0.476710 0.478700 0.481008 0.489583 0.546771 0.569301 0.571751 0.598303 0.608998 0.629533 0.661295 0.662604 0.674046 0.689825 0.716615 0.759657 0.770365 0.802417 0.833308 0.854518 0.866601 0.905728 0.910648 0.940154 0.960310 0.960751 0.966601 0.996955 1.026056 1.035772 1.059341 1.074675 1.093382 1.107140 1.129946 1.148497 1.187513 1.192641 1.256526 1.285784 1.339805 1.400426 1.457402 1.621322 1.796947 1.844677 2.172324 22.230154 22.403393 22.506511 22.540793 22.598168 22.619193 22.664268 22.697012 22.760539 31.469708 41.435444 52.908174 52.929304 53.057860 37.166696 37.166822 37.167204 29.118196 22.047641 15.964873 15.954608 15.953051 15.954413 15.953010 15.954667 15.955334 15.954345 15.955118 3.298860 3.871372 3.882939 2.492658 1.830560 1.806123 1.840247 1.677165 1.498919 2.359681 1.605827 2.003895 1.700583 2.548366 2.656473 1.932619 1.352326 1.593657 1.637177 1.727168 1.355565 1.030083 2.962885 2.994667 1.871626 2.373342 2.179721 3.221375 1.761936 1.723046 3.409488 1.815797 1.569454 1.872872 1.460044 1.260937 2.113203 1.861895 1.689351 1.674408 1.753798 2.619242 3.158610 3.913211 2.495688 2.027210 1.442543 1.172159 2.234125 1.198277 1.189258 1.391664 1.416079 1.175257 1.378752 1.476336 1.602618 1.527614 1.390430 1.255563 1.632094 1.248476 1.368869 1.800747 1.767477 1.496785 1.824975 1.441563 1.949462 1.519454 1.677988 1.570737 2.114761 1.741911 1.996127 2.413190 1.606117 1.902649 2.145144 2.065532 2.208686 1.730972 2.224922 1.755782 2.072755 2.609327 2.112965 2.328896 2.761467 2.632605 2.428282 2.528721 2.607696 2.091787 2.760548 2.534555 2.900367 3.322155 2.980072 3.155880 2.767521 3.218902 2.825081 3.099676 3.089799 2.847482 2.955280 2.944440 3.153764 3.014375 3.019920 2.653478 3.126752 3.341803 3.086353 3.306285 2.971465 3.025337 2.708203 2.876839 2.812929 3.446428 3.531089 2.947911 4.603358 6.314920 6.351777 6.453356 57.407323 57.396503 57.416162 57.405275 57.406229 57.391146 57.389511 57.397904 57.382487 80.065091 105.851862 135.441314 135.438387 135.432509 7.728410560304D+02 PT2590.100S 2018-03-24T10:15:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F O N C C C C C C C C C H H H H H H H H -0.140738 -0.142362 -0.140659 -0.408947 -0.049693 0.402237 0.268575 -0.473435 -0.383932 -0.391434 0.025846 -0.194099 0.235669 -0.778885 0.260974 0.263686 0.267144 0.240932 0.266290 0.244530 0.245814 0.382487 0.00000 -10.15365 -9.96446 -9.95275 -9.94644 -9.93802 -9.93738 -9.93141 -9.92912 -9.90818 -1.18765 -1.11457 -1.10611 -0.99612 -0.82912 -0.80291 -0.73103 -0.71160 -0.66983 -0.64136 -0.59489 -0.57114 -0.53961 -0.51493 -0.51402 -0.49384 -0.46660 -0.44906 -0.43078 -0.41921 -0.41073 -0.40514 -0.38983 -0.38869 -0.38539 -0.36659 -0.36209 -0.35885 -0.34967 -0.34826 -0.34322 -0.34123 -0.33175 -0.32697 -0.27448 -0.25639 -0.24308 -0.21790 -0.09669 -0.07543 -0.02351 0.00832 0.03171 0.04159 0.05368 0.06144 0.08207 0.09969 0.10861 0.12089 0.13106 0.13898 0.14730 0.16747 0.17137 0.17410 0.20792 0.21476 0.22328 0.24123 0.24992 0.25762 0.25850 0.27464 0.28260 0.28419 0.30330 0.31565 0.32211 0.34080 0.34804 0.35991 0.37211 0.38034 0.38511 0.39195 0.40316 0.40425 0.42665 0.44035 0.45981 0.47671 0.47870 0.48101 0.48958 0.54677 0.56930 0.57175 0.59830 0.60900 0.62953 0.66130 0.66260 0.67405 0.68982 0.71661 0.75966 0.77036 0.80242 0.83331 0.85452 0.86660 0.90573 0.91065 0.94015 0.96031 0.96075 0.96660 0.99696 1.02606 1.03577 1.05934 1.07468 1.09338 1.10714 1.12995 1.14850 1.18751 1.19264 1.25653 1.28578 1.33981 1.40043 1.45740 1.62132 1.79695 1.84468 2.17232 22.23015 22.40339 22.50651 22.54079 22.59817 22.61919 22.66427 22.69701 22.76054 31.46971 41.43544 52.90817 52.92930 53.05786 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 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86124 1.03051 0.91144 1.21460 1.34004 1.35596 0.38290 0.46361 0.47330 1.13104 0.86124 1.03120 0.91358 1.38841 1.39087 1.12496 0.48765 0.49230 0.34485 1.13103 0.86124 1.03000 0.91425 1.41451 1.15782 1.33708 0.50252 0.35633 0.46394 1.13252 0.85924 0.96442 0.93456 0.92063 1.12465 1.33320 0.22426 0.38788 0.54475 1.16022 0.82977 0.92615 0.83106 0.79745 1.07627 0.88232 0.03816 0.26656 0.29842 1.17438 0.81388 0.75606 0.45925 0.90126 0.91983 0.77622 -0.15885 -0.22236 0.21688 1.17427 0.81402 0.75418 0.39705 0.88255 0.91988 0.83205 -0.13217 -0.17077 0.23246 1.17434 0.81387 0.74727 0.62402 0.91080 0.95656 0.75356 0.05173 0.20224 0.23848 1.17440 0.81401 0.75642 0.56673 0.95693 0.91802 0.72932 0.14267 0.07969 0.21367 1.17439 0.81404 0.75462 0.56612 0.95450 0.91045 0.74382 0.15138 0.06327 0.22532 1.17443 0.81396 0.77212 0.36807 0.87971 0.90406 0.76488 -0.04124 0.03393 0.21471 1.17440 0.81413 0.75516 0.52558 0.91246 0.94709 0.75055 -0.06349 0.14891 0.24291 1.17490 0.81367 0.81307 0.38121 0.84671 0.74383 0.68861 0.10660 0.10784 0.08212 1.17414 0.81432 0.72200 0.72742 0.96635 0.85634 0.92560 0.27054 0.14462 0.19953 0.51348 0.21564 0.51112 0.20942 0.51160 0.22163 0.51460 0.24654 0.50451 0.20762 0.50526 0.25091 0.50534 0.25092 0.48330 0.14172 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 F F F O N C C C C C C C C C H H H H H H H H -0.164632 -0.166096 -0.168719 -0.426116 -0.106381 0.363459 0.296471 -0.472882 -0.351848 -0.357906 0.115377 -0.207696 0.241444 -0.800877 0.270882 0.279462 0.266768 0.238866 0.287872 0.243832 0.243742 0.374979 0.00000 -1.33518180e+00 6.51360029e-01 -7.14776225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3937 1.6556 -0.1817 3.7804 -79.9989 -72.3940 -83.9115 2.7706 -0.8956 -0.2491 -1.2307 6.3741 -5.1434 2.7706 -0.8956 -0.2491 -84.6770 16.9661 -26.1031 4.2244 34.7851 -9.1238 5.0912 -4.0335 -7.3303 0.7717 -2675.3559 -784.1615 -169.8032 -131.9533 -3.5631 4.4841 11.5656 0.7155 18.2689 -657.5544 -574.9433 -179.9910 12.5333 2.8441 -3.5349 0 -776.3503947 3.533E-9 3.98E-5 -0.9150032,4.7389953,-3.8239922,2.0598749,-0.6658819,-0.1852051 C01 [X(C9H8F3N1O1)] -1.3351818 0.65136 -0.0714776 @ -0.000000170 0.000026934 -0.000010448 -0.000017933 0.000017296 -0.000078810 -0.000007208 0.000102946 0.000046717 0.000037343 -0.000004316 -0.000013508 0.000008260 0.000047132 0.000051750 -0.000043322 -0.000017116 -0.000046148 0.000033969 0.000103796 -0.000050660 -0.000033013 -0.000027923 0.000074274 -0.000011628 -0.000011662 0.000025841 -0.000006570 -0.000022059 -0.000049144 -0.000009174 -0.000018934 -0.000050720 0.000001373 -0.000007405 0.000004809 0.000034032 -0.000175467 0.000093783 0.000009759 0.000026789 0.000025578 -0.000017527 -0.000014516 -0.000011667 -0.000005807 0.000003338 -0.000006271 0.000005383 -0.000001077 0.000002806 -0.000002394 0.000002836 -0.000006745 -0.000005837 -0.000000336 0.000007883 0.000007361 0.000000119 -0.000006295 0.000008733 -0.000019564 0.000011190 0.000014372 -0.000010810 -0.000014213 195.09760959999994 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000280810 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.09760959999994 0 1 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3559.inp" -scrdir="/scratch/" chk=000280810-Freq.chk nprocshared=4 mem=3GB #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 000280810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 0 0 0 0 0 0 0 0 0 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| 0.000164 0.000042 0.092952 0.022655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.912271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.5323049755 156 368 156 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 195.09760959999994 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264486 0.000000 2.272676 2.263218 0.000000 8.483671 7.852445 7.410749 0.000000 7.232768 6.743421 6.418231 1.458981 0.000000 4.863469 4.490100 4.239325 3.682624 2.377514 0.000000 2.431895 2.438934 2.433193 6.104833 4.833103 2.455631 0.000000 3.699951 3.230968 2.848702 4.830060 3.679338 1.417643 1.413557 0.000000 5.050153 5.013544 5.044855 4.249145 2.791345 1.426348 2.811118 2.443817 0.000000 2.813396 3.321885 3.671396 6.464064 5.055482 2.855620 1.412002 2.458945 2.449255 0.000000 6.190931 5.602204 5.172740 2.305906 1.324316 1.491734 3.822179 2.524154 2.542315 4.347345 0.000000 4.212607 4.542827 4.818826 5.655068 4.197690 2.462965 2.433070 2.822369 1.406450 1.413524 3.832893 0.000000 1.414679 1.427639 1.418652 7.343067 6.171757 3.822173 1.501237 2.514672 4.311786 2.520393 5.037563 3.810488 0.000000 6.548974 5.714077 5.039689 2.726635 2.513297 2.607065 4.387149 2.973940 3.917977 5.273510 1.512992 5.069957 5.265020 0.000000 4.026719 3.264103 2.532251 4.949348 4.051391 2.186349 2.168105 1.093501 3.443835 3.440259 2.748333 3.915644 2.703335 2.591969 0.000000 6.117325 6.072152 6.106450 3.841766 2.438464 2.172463 3.904670 3.429000 1.093602 3.443406 2.739033 2.178219 5.405264 4.243849 4.343027 0.000000 2.481357 3.440071 4.000800 7.545443 6.125608 3.949505 2.178875 3.448552 3.443605 1.093937 5.441209 2.186456 2.732845 6.336983 4.338373 4.352921 0.000000 4.861025 5.376586 5.777671 6.292035 4.844315 3.452393 3.425961 3.917056 2.169919 2.173536 4.710476 1.094693 4.690870 6.042723 5.010323 2.509479 2.514962 0.000000 7.645220 6.776364 6.090949 2.241545 2.651446 3.521916 5.470199 4.057011 4.701207 6.293300 2.160009 5.958588 6.361950 1.098835 3.679288 4.818020 7.370666 6.866974 0.000000 6.212673 5.617581 4.520819 3.493924 3.232399 2.906054 4.281558 2.941257 4.254077 5.290328 2.166446 5.264787 4.993829 1.105598 2.372311 4.709197 6.304369 6.275583 1.790484 0.000000 6.349665 5.163203 4.778635 3.494286 3.232412 2.904015 4.281930 2.940902 4.251082 5.289477 2.165698 5.263226 4.977741 1.105572 2.380081 4.705944 6.306358 6.274566 1.790787 1.783909 0.000000 9.155234 8.602828 8.237128 0.991472 1.928616 4.304260 6.759610 5.568700 4.590876 6.947968 3.081705 5.979948 8.076664 3.702310 5.807124 3.960368 8.001508 6.469295 3.220240 4.445900 4.445761 0.000000 C9H8F3NO 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 0 195.09760959999994 AuxInfo=1/0/N:14,12,9,10,8,11,6,7,13,1,2,3,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2/rA:22FFFON2C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;;;s6s7;s6;s7;s5s6;s9s10;s1s2s3s7;s11;s8;s9;s10;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3986880 0.3393077 0.2887274 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= 5050 NPrTT= 26424 LenC2= 4568 LenP2D= 15764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -776.118424082729 -776.131778350936 -0.013354268207 -776.323113590661 -0.191335239725 -776.333745991202 -0.010632400541 -776.347197167151 -0.013451175949 -776.350123072030 -0.002925904879 -776.350406784130 -0.000283712099 -776.350424693020 -0.000017908891 -776.350425609271 -0.000000916250 -776.350382735902 0.000042873369 -776.350382928683 -0.000000192781 -776.350382849852 0.000000078831 -776.350383000054 -0.000000150202 -776.350383004909 -0.000000004855 -776.350383005531 -0.000000000623 -776.350383005557 -0.000000000026 -776.350383005586 -0.000000000029 -776.350383006 17 7.728410974855e+02 -3.566224942238e+03 1.146501156772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 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= 7.84D-15 1.45D-09 XBig12= 4.77D+02 1.55D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.35D+02 2.37D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 4.22D-01 1.62D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 2.29D-04 2.67D-03. 54 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 5.44D-08 2.77D-05. 10 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 4.74D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.27D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.005 6.329 115.384 -0.255 0.107 54.615 350.756 1.946 225.885 -1.349 0.593 87.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT778.700S 2018-03-24T10:18:52.000+01:00 -24.30666 -24.30513 -24.29845 -18.81530 -14.06194 -10.15364 -9.96446 -9.95275 -9.94644 -9.93801 -9.93738 -9.93141 -9.92912 -9.90818 -1.18765 -1.11456 -1.10610 -0.99612 -0.82912 -0.80291 -0.73103 -0.71160 -0.66983 -0.64136 -0.59489 -0.57114 -0.53961 -0.51493 -0.51402 -0.49384 -0.46660 -0.44906 -0.43078 -0.41921 -0.41073 -0.40514 -0.38983 -0.38868 -0.38539 -0.36659 -0.36209 -0.35885 -0.34967 -0.34826 -0.34321 -0.34122 -0.33175 -0.32697 -0.27448 -0.25639 -0.24308 -0.21790 -0.09669 -0.07543 -0.02351 0.00832 0.03171 0.04159 0.05368 0.06144 0.08207 0.09969 0.10862 0.12089 0.13106 0.13898 0.14730 0.16747 0.17138 0.17410 0.20792 0.21476 0.22328 0.24124 0.24992 0.25763 0.25851 0.27464 0.28261 0.28420 0.30330 0.31565 0.32212 0.34081 0.34805 0.35991 0.37212 0.38034 0.38512 0.39195 0.40316 0.40426 0.42665 0.44036 0.45981 0.47670 0.47870 0.48102 0.48958 0.54677 0.56930 0.57175 0.59831 0.60900 0.62953 0.66129 0.66260 0.67404 0.68983 0.71662 0.75966 0.77037 0.80242 0.83331 0.85452 0.86661 0.90573 0.91064 0.94016 0.96032 0.96076 0.96661 0.99696 1.02606 1.03577 1.05934 1.07468 1.09339 1.10714 1.12996 1.14850 1.18751 1.19264 1.25653 1.28578 1.33980 1.40042 1.45740 1.62132 1.79694 1.84467 2.17232 22.23016 22.40339 22.50651 22.54079 22.59817 22.61919 22.66427 22.69701 22.76054 31.46971 41.43544 52.90818 52.92931 53.05786 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 F F F O N C C C C C C C C C H H H H H H H H -0.164634 -0.166109 -0.168718 -0.426114 -0.106381 0.363521 0.296440 -0.472872 -0.351851 -0.357961 0.115361 -0.207706 0.241458 -0.800867 0.270893 0.279463 0.266792 0.238868 0.287870 0.243834 0.243734 0.374979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O N C C C C C C C C C -0.164634 -0.166109 -0.168718 -0.051135 -0.106381 0.363521 0.296440 -0.201979 -0.072388 -0.091169 0.115361 0.031162 0.241458 -0.025429 0.00000 -1.34001169e+00 6.43935559e-01 -4.24781041e-02 1.73004782e+02 6.32854021e+00 1.15383765e+02 -2.55081615e-01 1.06915965e-01 5.46150933e+01 -9.5448 -4.8855 -0.0003 0.0005 0.0007 3.7001 17.9184 33.8920 106.8891 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 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