Gaussian 09 GINC-KIMIK2035 CBGUSER 000140946 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31315.inp" -scrdir="/scratch/" chk=000140946.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 2 3 4 5 6 8 9 7 10 11 7 12 6 13 14 15 1.5137 1.5138 1.4826 1.4827 1.5263 1.0962 1.0959 1.5263 1.0962 1.0959 1.35 1.0843 1.3498 1.0843 1.0848 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 8 1 1 1 7 7 10 1 1 7 1 1 6 2 2 5 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 5 14 14 4 15 15 118.6651 119.9046 89.0117 89.0151 119.91 123.6858 84.7792 115.7876 115.8585 115.5285 115.5748 108.1265 84.7818 115.7752 115.8589 115.5354 115.5635 108.1372 92.5807 133.5118 133.9067 92.5802 133.5047 133.9141 93.6259 132.7635 133.6102 93.6201 132.7699 133.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 9 9 1 1 10 10 11 11 1 1 12 12 1 1 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 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 7 7 7 7 6 6 6 6 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 7 12 7 12 7 12 6 13 6 13 6 13 5 14 5 14 5 14 4 15 4 15 4 15 3 15 3 15 2 14 2 14 -123.6024 120.5186 -7.6621 129.4305 13.5516 -114.6292 0.3804 -115.4986 116.3207 -123.646 120.4677 -7.7171 0.3325 -115.5538 116.2614 129.3875 13.5012 -114.6835 122.5516 -57.1625 -0.3748 179.9111 -126.3822 53.9037 -0.4288 179.8936 122.4972 -57.1804 -126.4264 53.896 -0.4186 179.8229 115.7154 -64.043 -116.6381 63.6035 -0.3658 179.8541 115.7566 -64.0235 -116.5854 63.6345 0.3724 -179.8506 -179.9154 -0.1384 0.426 -179.8189 -179.8986 -0.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1694 LenP2D= 6664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.84D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.00821 0.01186 0.01197 0.01824 0.01831 0.04260 0.04269 0.05079 0.05194 0.05266 0.05583 0.06886 0.07009 0.07240 0.08226 0.09504 0.11203 0.15331 0.15997 0.16000 0.16005 0.22990 0.24625 0.26572 0.28709 0.29087 0.32110 0.32726 0.34103 0.34141 0.34258 0.34336 0.35408 0.35425 0.35477 0.36420 0.49603 0.52857 RFO step: Lambda=-2.35668524D-06. 1 2 0.00094733 0.00000075 0.00000173 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.01588 3.01589 2.90275 2.90277 2.90755 2.08861 2.08814 2.90754 2.08861 2.08814 2.58485 2.06691 2.58485 2.06691 2.06608 2.06608 2.12485 2.13413 1.49744 1.49744 2.13402 2.15574 1.49564 1.99437 2.00061 2.01908 2.02655 1.90324 1.49564 1.99440 2.00057 2.01913 2.02651 1.90325 1.64585 2.29507 2.34221 1.64584 2.29508 2.34221 1.64425 2.30393 2.33500 1.64426 2.30393 2.33500 -2.19460 2.05903 -0.15588 2.22478 0.19522 -2.01969 -0.00007 -2.02963 2.03865 -2.19473 2.05885 -0.15606 -0.00006 -2.02967 2.03860 2.22474 0.19513 -2.01978 2.18660 -0.96535 0.00007 3.13131 -2.20605 0.92519 0.00008 3.13127 2.18657 -0.96542 -2.20618 0.92501 0.00008 3.14137 2.00561 -1.13630 -2.01352 1.12776 0.00007 3.14142 2.00564 -1.13620 -2.01348 1.12787 -0.00007 -3.14142 -3.13085 0.01099 -0.00009 -3.14136 -3.13081 0.01110 -0.00030 -0.00030 -0.00018 -0.00018 0.00019 0.00005 -0.00001 0.00019 0.00005 -0.00001 0.00017 0.00003 0.00017 0.00003 -0.00005 -0.00005 0.00002 -0.00010 0.00015 0.00015 -0.00010 -0.00019 0.00001 0.00012 -0.00005 0.00008 -0.00009 -0.00004 0.00001 0.00012 -0.00005 0.00008 -0.00009 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00014 0.00008 0.00006 -0.00014 0.00008 0.00006 0.00012 0.00001 0.00001 -0.00004 -0.00015 -0.00015 0.00012 0.00001 0.00001 0.00012 0.00001 0.00001 0.00011 0.00001 0.00001 -0.00004 -0.00015 -0.00015 -0.00003 0.00006 -0.00013 -0.00004 -0.00005 0.00003 -0.00013 -0.00004 -0.00003 0.00006 -0.00005 0.00004 -0.00013 -0.00006 0.00002 0.00010 -0.00006 0.00002 -0.00013 -0.00005 0.00002 0.00010 -0.00006 0.00001 0.00013 0.00006 0.00004 -0.00003 0.00014 0.00006 0.00004 -0.00003 -0.00070 -0.00070 0.00009 0.00009 0.00067 0.00026 0.00020 0.00067 0.00026 0.00020 0.00019 0.00023 0.00019 0.00023 -0.00007 -0.00007 -0.00032 -0.00042 0.00030 0.00030 -0.00043 0.00043 0.00001 0.00040 0.00020 0.00014 -0.00012 -0.00047 0.00001 0.00041 0.00019 0.00014 -0.00012 -0.00047 -0.00012 0.00043 -0.00030 -0.00012 0.00042 -0.00029 -0.00022 0.00038 -0.00016 -0.00022 0.00038 -0.00016 0.00275 0.00254 0.00266 0.00293 0.00272 0.00284 0.00233 0.00212 0.00224 0.00269 0.00248 0.00259 0.00228 0.00207 0.00218 0.00288 0.00266 0.00278 -0.00289 -0.00068 -0.00256 -0.00036 -0.00244 -0.00023 -0.00262 -0.00039 -0.00295 -0.00071 -0.00250 -0.00026 -0.00262 -0.00141 -0.00215 -0.00093 -0.00283 -0.00162 -0.00256 -0.00138 -0.00208 -0.00090 -0.00277 -0.00159 0.00266 0.00145 0.00035 -0.00086 0.00272 0.00147 0.00038 -0.00087 -0.00069 -0.00070 -0.00075 -0.00075 -0.00003 -0.00023 -0.00021 -0.00003 -0.00023 -0.00022 0.00014 -0.00021 0.00014 -0.00021 -0.00006 -0.00006 0.00095 0.00016 0.00025 0.00025 0.00020 -0.00186 0.00002 0.00079 -0.00027 0.00055 -0.00093 -0.00011 0.00002 0.00077 -0.00025 0.00053 -0.00091 -0.00011 0.00001 -0.00014 0.00013 0.00001 -0.00014 0.00013 -0.00028 -0.00006 0.00034 -0.00028 -0.00006 0.00034 -0.00120 -0.00193 -0.00226 -0.00250 -0.00323 -0.00356 -0.00044 -0.00117 -0.00149 -0.00114 -0.00185 -0.00218 -0.00043 -0.00114 -0.00146 -0.00248 -0.00319 -0.00351 0.00189 0.00145 0.00048 0.00004 0.00077 0.00032 0.00049 0.00006 0.00192 0.00149 0.00083 0.00040 0.00049 0.00103 0.00147 0.00200 0.00092 0.00145 0.00048 0.00101 0.00143 0.00196 0.00089 0.00142 -0.00050 -0.00105 -0.00003 -0.00058 -0.00051 -0.00106 -0.00006 -0.00061 -0.00139 -0.00139 -0.00066 -0.00066 0.00063 0.00003 -0.00002 0.00063 0.00003 -0.00002 0.00033 0.00002 0.00033 0.00002 -0.00013 -0.00013 0.00063 -0.00026 0.00055 0.00056 -0.00022 -0.00143 0.00004 0.00119 -0.00007 0.00069 -0.00104 -0.00057 0.00004 0.00118 -0.00006 0.00067 -0.00103 -0.00057 -0.00010 0.00029 -0.00017 -0.00010 0.00028 -0.00017 -0.00049 0.00032 0.00018 -0.00049 0.00032 0.00018 0.00155 0.00061 0.00040 0.00043 -0.00051 -0.00072 0.00190 0.00095 0.00075 0.00155 0.00063 0.00042 0.00185 0.00093 0.00072 0.00040 -0.00052 -0.00073 -0.00100 0.00076 -0.00208 -0.00033 -0.00166 0.00010 -0.00213 -0.00033 -0.00103 0.00077 -0.00167 0.00014 -0.00213 -0.00038 -0.00068 0.00107 -0.00191 -0.00017 -0.00208 -0.00037 -0.00065 0.00106 -0.00188 -0.00017 0.00216 0.00040 0.00032 -0.00144 0.00221 0.00041 0.00032 -0.00148 3.01449 3.01450 2.90210 2.90211 2.90818 2.08864 2.08812 2.90818 2.08863 2.08812 2.58518 2.06692 2.58518 2.06693 2.06595 2.06595 2.12548 2.13387 1.49800 1.49800 2.13379 2.15431 1.49568 1.99556 2.00054 2.01977 2.02551 1.90267 1.49568 1.99558 2.00051 2.01980 2.02548 1.90268 1.64574 2.29536 2.34204 1.64574 2.29536 2.34204 1.64376 2.30425 2.33518 1.64376 2.30425 2.33517 -2.19304 2.05964 -0.15547 2.22521 0.19471 -2.02041 0.00182 -2.02867 2.03939 -2.19318 2.05947 -0.15564 0.00179 -2.02875 2.03932 2.22514 0.19461 -2.02051 2.18560 -0.96458 -0.00201 3.13099 -2.20772 0.92528 -0.00205 3.13095 2.18554 -0.96465 -2.20785 0.92515 -0.00205 3.14098 2.00493 -1.13523 -2.01544 1.12759 -0.00201 3.14105 2.00499 -1.13514 -2.01536 1.12770 0.00209 -3.14101 -3.13053 0.00956 0.00213 -3.14095 -3.13049 0.00962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000099 0.002890 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.317056e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 2 3 4 5 6 8 9 7 10 11 7 12 6 13 14 15 1.5959 1.5959 1.5361 1.5361 1.5386 1.1052 1.105 1.5386 1.1052 1.105 1.3678 1.0938 1.3678 1.0938 1.0933 1.0933 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 2 2 2 3 3 4 1 1 1 6 6 8 1 1 1 7 7 10 1 1 7 1 1 6 2 2 5 3 3 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 5 14 14 4 15 15 121.7447 122.2767 85.7972 85.7973 122.2702 123.5146 85.6941 114.2689 114.6267 115.6848 116.1128 109.0478 85.6938 114.2708 114.6243 115.6877 116.1104 109.048 94.3 131.498 134.1988 94.2998 131.4982 134.1988 94.2088 132.0056 133.7856 94.2089 132.0056 133.7856 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 9 9 1 1 10 10 11 11 1 1 12 12 1 1 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 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 7 7 7 7 6 6 6 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 7 12 7 12 7 12 6 13 6 13 6 13 5 14 5 14 5 14 4 15 4 15 4 15 3 15 3 15 2 14 2 -125.7412 117.974 -8.931 127.4703 11.1855 -115.7195 -0.0042 -116.2891 116.8059 -125.7486 117.9633 -8.9416 -0.0036 -116.2918 116.8034 127.4684 11.1803 -115.7246 125.283 -55.3102 0.0041 179.4109 -126.3975 53.0093 0.0047 179.4088 125.2813 -55.3146 -126.405 52.9991 0.0047 179.987 114.9128 -65.1049 -115.3663 64.6159 0.004 179.9901 114.9145 -65.0994 -115.3639 64.6222 -0.0042 -179.9898 -179.3845 0.6299 -0.0049 -179.9867 -179.3823 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.513737 0.000000 1.513785 2.604100 0.000000 1.482617 2.593717 2.100605 0.000000 1.482688 2.100557 2.593891 2.614381 0.000000 2.049541 1.526333 3.274679 3.303453 1.349835 0.000000 2.049633 3.275116 1.526347 1.350035 3.303293 4.098922 0.000000 2.221928 1.096242 3.383946 2.758876 2.879823 2.230164 3.654910 0.000000 2.222481 1.095888 2.743567 3.337421 2.886582 2.230432 3.670897 1.774892 0.000000 2.221794 3.383493 1.096202 2.880193 2.758749 3.653782 2.230227 4.287229 3.501469 0.000000 2.222524 2.743652 1.095884 2.886159 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-0.08560 -0.08061 0.33240 0.17690 0.03144 -0.61198 0.27563 -0.74131 -0.40636 -0.04541 0.41976 0.99775 1.21461 -1.33585 0.24893 0.30903 0.49412 -0.66888 -0.30748 -1.82447 1.70969 -0.14133 0.13022 -0.70985 -0.74049 0.77296 0.56977 0.48622 0.49773 -1.02531 -0.04111 -0.97393 -1.08676 -1.65327 1.18778 -0.37311 -0.87762 0.29031 -0.04749 -0.14168 -0.41350 -0.49619 -1.47495 2.38389 -2.22241 1.44042 0.02380 -1.92199 1.26748 -0.01539 0.03407 0.03542 0.02197 -0.00267 -0.03027 0.00161 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.17425 0.81394 0.74744 0.43561 0.89716 0.87347 0.87325 -0.14831 -0.02554 -0.01523 1.17425 0.81419 0.73263 0.64417 0.85489 0.91810 0.91630 0.09703 0.21351 0.21359 1.17425 0.81419 0.73264 0.64417 0.85484 0.91824 0.91619 0.09701 0.21392 0.21316 1.17445 0.81405 0.76297 0.48591 0.89996 0.84958 0.84936 0.03879 0.23055 0.22423 1.17445 0.81405 0.76297 0.48587 0.89996 0.84988 0.84914 0.03877 0.23055 0.22418 1.17451 0.81412 0.76459 0.49023 0.93563 0.81596 0.81574 0.18424 0.12546 0.13141 1.17451 0.81412 0.76459 0.49030 0.93559 0.81574 0.81589 0.18424 0.12584 0.13114 0.51524 0.25029 0.51577 0.25753 0.51526 0.25026 0.51576 0.25751 0.51782 0.21923 0.51782 0.21923 0.51900 0.23172 0.51900 0.23172 -0.0003 -0.0002 -0.2391 0.2391 -40.6810 -41.1927 -41.3453 0.4565 0.0000 -0.0001 0.3920 -0.1197 -0.2723 0.4565 0.0000 -0.0001 0.0006 0.0111 1.0257 -0.0092 0.0066 0.9653 0.0079 -0.0080 5.0182 -3.8869 -504.2226 -158.3788 -155.1354 -3.6094 0.0216 0.4089 0.0018 0.0097 0.0030 -127.6516 -127.2528 -50.4685 -0.0014 -0.0083 -5.5015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.595935 0.000000 1.595941 2.788223 0.000000 1.536071 2.743125 2.132422 0.000000 1.536078 2.132422 2.743050 2.706413 0.000000 2.132040 1.538607 3.465747 3.429019 1.367843 0.000000 2.132038 3.465803 1.538606 1.367843 3.428970 4.262255 0.000000 2.284417 1.105243 3.534333 2.893816 2.912691 2.250103 3.822531 0.000000 2.288610 1.104994 2.923129 3.478953 2.919282 2.254979 3.866211 1.799924 0.000000 2.284446 3.534288 1.105242 2.912727 2.893717 3.822416 2.250136 4.416416 3.647030 0.000000 2.288587 2.923102 1.104995 2.919245 3.478893 3.866156 2.254951 3.647051 2.645090 1.799926 0.000000 2.404634 3.305230 3.226156 1.093760 3.273261 3.889445 2.270089 3.130601 4.179321 3.965144 3.976239 0.000000 2.404642 3.226155 3.305146 3.273219 1.093760 2.270090 3.889353 3.965098 3.976287 3.130505 4.179267 3.752318 0.000000 3.225356 2.411252 4.515538 4.483756 2.266276 1.093325 5.355110 2.920527 2.924435 4.789814 4.843669 4.842191 2.886914 0.000000 3.225354 4.515615 2.411251 2.266276 4.483688 5.355110 1.093325 4.789975 4.843746 2.920544 2.924426 2.886914 4.842058 6.447728 0.000000 6.3624206 2.1001966 2.0970722 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1690 LenP2D= 6585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.93D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -270.881784700580 -270.926213161876 -0.044428461296 -271.013322476636 -0.087109314760 -271.015459837447 -0.002137360811 -271.021052545169 -0.005592707721 -271.021319080289 -0.000266535120 -271.021321829425 -0.000002749136 -271.021341014437 -0.000019185012 -271.021341045070 -0.000000030633 -271.021341053137 -0.000000008067 -271.021341059883 -0.000000006745 -271.021341062324 -0.000000002442 -271.021341062330 -0.000000000005 -271.021341062331 -0.000000000002 -271.021341062 14 2.702812053332e+02 -1.185331495201e+03 3.659419119845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7952086. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04250916e-04 -6.57759111e-05 -9.40627733e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000010896 -0.000069392 0.005266220 -0.028344678 -0.015782130 -0.013999211 0.028301828 0.015785175 -0.013943186 0.013416131 -0.013696208 0.016673856 -0.013200530 0.013877332 0.016695642 -0.025611752 -0.005814628 -0.004677096 0.025430513 0.005667538 -0.004601876 0.000247193 -0.005362269 0.001583786 0.000405567 0.000858029 -0.005478753 -0.000235254 0.005398578 0.001553411 -0.000415378 -0.000866216 -0.005472531 -0.001589965 -0.003683249 0.003935991 0.001583769 0.003687832 0.003924664 -0.006402590 -0.000177931 -0.000725727 0.006404248 0.000177537 -0.000735191 0.028344678 0.011049970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -271.033936150004 -271.034036027573 -0.000099877569 -271.034036104762 -0.000000077189 -271.034043583100 -0.000007478338 -271.034043531828 0.000000051272 -271.034043642531 -0.000000110703 -271.034043654085 -0.000000011555 -271.034043659756 -0.000000005671 -271.034043659773 -0.000000000017 -271.034043659782 -0.000000000008 -271.034043659778 0.000000000003 -271.034043660 11 2.696206777053e+02 -1.168567176198e+03 3.579894976587e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7950924. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -9.917279 -9.902199 -9.902189 -9.897769 -9.897752 -9.896349 -9.896334 -0.797011 -0.742992 -0.585597 -0.584122 -0.557436 -0.483041 -0.452577 -0.448804 -0.390480 -0.386107 -0.378641 -0.322137 -0.319028 -0.285101 -0.280185 -0.258048 -0.220772 -0.208552 -0.029308 -0.019853 0.081205 0.082581 0.107001 0.109636 0.134148 0.135095 0.148149 0.152777 0.165321 0.173573 0.193912 0.214962 0.233519 0.243452 0.259479 0.265643 0.271670 0.301156 0.311482 0.317217 0.326824 0.341859 0.353328 0.354200 0.394317 0.399919 0.417904 0.434979 0.440104 0.448629 0.524416 0.526348 0.569780 0.595456 0.623873 0.672220 0.680788 0.703121 0.845200 0.854640 0.920949 0.932722 0.993203 0.996749 1.124287 1.132262 1.146480 1.157769 1.190868 1.219340 1.342885 1.427497 22.343324 22.456971 22.540723 22.586724 22.594818 22.727549 22.737712 15.959486 15.956578 15.957647 15.955145 15.957071 15.956897 15.958505 1.425929 1.487582 1.458036 1.435759 1.501990 1.315650 1.164279 1.087021 0.986707 0.975756 1.292145 1.285496 1.230499 1.276881 1.303888 1.505503 1.174093 1.201797 1.333111 1.378561 1.015233 1.147946 1.205340 1.197393 1.318580 1.152249 1.098040 1.207772 1.226620 1.138573 1.201429 1.082254 1.177240 1.142240 1.323794 1.098264 1.311890 1.586031 1.415030 2.010156 1.196963 1.453944 1.506810 1.169363 1.864750 1.700975 1.976415 1.400811 2.130453 1.704155 2.235607 2.036664 1.862972 1.936738 2.122836 2.173732 3.230640 3.530679 2.948859 2.612839 2.887819 2.819472 2.927674 3.136069 2.604898 2.660206 2.701588 2.578424 2.637610 2.606128 2.773459 2.959732 57.414298 57.396140 57.403323 57.404826 57.406537 57.386453 57.366539 2.696206777053D+02 PT212.200S 2017-07-15T00:38:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H 0.373961 -0.578664 -0.578620 -0.329841 -0.329808 -0.251901 -0.251963 0.234468 0.226705 0.234475 0.226726 0.262945 0.262952 0.249281 0.249281 0.00000 -9.89635 -9.89633 -0.79701 -0.74299 -0.58560 -0.58412 -0.55744 -0.48304 -0.45258 -0.44880 -0.39048 -0.38611 -0.37864 -0.32214 -0.31903 -0.28510 -0.28019 -0.25805 -0.22077 -0.20855 -0.02931 -0.01985 0.08120 0.08258 0.10700 0.10964 0.13415 0.13510 0.14815 0.15278 0.16532 0.17357 0.19391 0.21496 0.23352 0.24345 0.25948 0.26564 0.27167 0.30116 0.31148 0.31722 0.32682 0.34186 0.35333 0.35420 0.39432 0.39992 0.41790 0.43498 0.44010 0.44863 0.52442 0.52635 0.56978 0.59546 0.62387 0.67222 0.68079 0.70312 0.84520 0.85464 0.92095 0.93272 0.99320 0.99675 1.12429 1.13226 1.14648 1.15777 1.19087 1.21934 1.34288 1.42750 22.34332 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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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.17447 0.81402 0.73933 0.52950 0.86626 0.83867 0.83914 -0.11136 0.00981 0.01619 1.17435 0.81423 0.73176 0.66566 0.82750 0.90879 0.90751 0.10566 0.20543 0.20523 1.17435 0.81423 0.73176 0.66566 0.82750 0.90888 0.90742 0.10566 0.20570 0.20495 1.17454 0.81409 0.76472 0.50060 0.87690 0.84016 0.84246 0.03951 0.22757 0.22561 1.17454 0.81409 0.76472 0.50059 0.87690 0.84050 0.84211 0.03951 0.22745 0.22573 1.17454 0.81417 0.76498 0.49463 0.93149 0.80960 0.80929 0.17461 0.13155 0.13369 1.17454 0.81417 0.76498 0.49463 0.93149 0.80935 0.80955 0.17461 0.13194 0.13329 0.51148 0.26110 0.51175 0.26523 0.51148 0.26109 0.51175 0.26523 0.51438 0.23185 0.51438 0.23185 0.51391 0.24150 0.51391 0.24150 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H 0.283989 -0.546114 -0.546105 -0.306148 -0.306139 -0.238550 -0.238547 0.227428 0.223019 0.227432 0.223016 0.253772 0.253771 0.244588 0.244589 0.00000 7.88210138e-06 -8.21251483e-05 -8.94366700e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0002 -0.2273 0.2273 -39.9870 -41.5486 -41.5475 0.6493 -0.0005 0.0000 1.0407 -0.5209 -0.5198 0.6493 -0.0005 0.0000 0.0020 0.0165 1.0839 -0.0073 0.0022 1.2902 0.0086 -0.0083 5.0767 -4.0736 -544.3186 -161.6647 -160.4950 -6.9515 0.0094 -3.6862 0.0041 0.0258 -0.0029 -138.0832 -137.3143 -52.2101 0.0006 -0.0096 -7.4700 0 -271.0340437 4.749E-9 2.992E-4 0.7737234,-0.3872684,-0.386455,0.4827419,-0.0003557,-0.000001 C01 [X(C7H8)] 0.0000079 -0.0000821 -0.0894367 @ 0.000000286 0.000012174 -0.001082474 0.000541768 -0.000226444 0.000566736 -0.000540507 0.000215903 0.000557962 -0.000494715 0.000200363 0.000350030 0.000493163 -0.000209451 0.000356165 -0.000422854 0.000259393 -0.000257801 0.000423082 -0.000252979 -0.000251819 -0.000025107 -0.000082022 -0.000169985 -0.000073318 0.000059389 0.000025944 0.000025518 0.000080653 -0.000167193 0.000072966 -0.000056996 0.000025384 0.000018948 -0.000038991 0.000004755 -0.000019171 0.000039756 0.000003909 0.000047196 -0.000004912 0.000019405 -0.000047254 0.000004163 0.000018982 84.0749 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000140946 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21858.inp" -scrdir="/scratch/" chk=000140946-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 000140946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.001046 0.000294 0.010714 0.004330 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.371144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 269.9229551302 86 200 86 25 25 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 0.000000 1.595935 0.000000 1.595942 2.788224 0.000000 1.536071 2.743125 2.132422 0.000000 1.536077 2.132423 2.743050 2.706413 0.000000 2.132040 1.538607 3.465748 3.429019 1.367844 0.000000 2.132038 3.465803 1.538606 1.367843 3.428969 4.262255 0.000000 2.284417 1.105243 3.534333 2.893816 2.912691 2.250103 3.822531 0.000000 2.288610 1.104994 2.923130 3.478953 2.919282 2.254980 3.866210 1.799924 0.000000 2.284445 3.534288 1.105242 2.912726 2.893716 3.822416 2.250136 4.416415 3.647030 0.000000 2.288587 2.923101 1.104995 2.919244 3.478893 3.866157 2.254950 3.647051 2.645089 1.799926 0.000000 2.404634 3.305230 3.226156 1.093760 3.273261 3.889445 2.270090 3.130601 4.179320 3.965144 3.976239 0.000000 2.404642 3.226155 3.305146 3.273220 1.093760 2.270089 3.889353 3.965097 3.976287 3.130505 4.179268 3.752319 0.000000 3.225356 2.411252 4.515539 4.483756 2.266277 1.093325 5.355110 2.920527 2.924435 4.789813 4.843669 4.842191 2.886914 0.000000 3.225354 4.515616 2.411251 2.266276 4.483688 5.355110 1.093325 4.789975 4.843746 2.920544 2.924427 2.886914 4.842058 6.447728 0.000000 C7H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:6,7,5,2,4,3,1/E:(1,2)(3,5)(4,6)/CRV:1.3,2.3,3.3,5.3/rA:15CCCC3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;s2s5;s3s4;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;; 6.3624199 2.1001966 2.0970722 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= 1711 NPrTT= 8686 LenC2= 1690 LenP2D= 6585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.93D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -270.913967878721 -270.956203803069 -0.042235924348 -271.029434268110 -0.073230465041 -271.028516188974 0.000918079136 -271.033726850933 -0.005210661959 -271.034023177413 -0.000296326480 -271.034025561584 -0.000002384171 -271.034048075163 -0.000022513579 -271.034048097959 -0.000000022796 -271.034048110140 -0.000000012180 -271.034048116529 -0.000000006389 -271.034048119513 -0.000000002984 -271.034048119548 -0.000000000035 -271.034048119550 -0.000000000003 -271.034048120 14 2.696206735932e+02 -1.168567166912e+03 3.579894900695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7951068. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7946323. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.18D-15 2.08D-09 XBig12= 1.35D+02 7.28D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.18D-15 2.08D-09 XBig12= 3.00D+01 1.80D+00. 45 vectors produced by pass 2 Test12= 3.18D-15 2.08D-09 XBig12= 1.54D-01 7.00D-02. 45 vectors produced by pass 3 Test12= 3.18D-15 2.08D-09 XBig12= 4.48D-05 1.43D-03. 25 vectors produced by pass 4 Test12= 3.18D-15 2.08D-09 XBig12= 3.16D-09 9.49D-06. 4 vectors produced by pass 5 Test12= 3.18D-15 2.08D-09 XBig12= 1.75D-13 7.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.790 -4.393 58.282 0.000 0.000 58.109 154.598 -22.610 103.054 -0.003 0.001 102.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.100S 2017-07-15T00:39:09.000+02:00 -9.91728 -9.90220 -9.90219 -9.89777 -9.89775 -9.89635 -9.89634 -0.79701 -0.74299 -0.58560 -0.58412 -0.55744 -0.48304 -0.45258 -0.44880 -0.39048 -0.38611 -0.37864 -0.32214 -0.31903 -0.28510 -0.28018 -0.25805 -0.22077 -0.20855 -0.02931 -0.01985 0.08120 0.08258 0.10700 0.10964 0.13415 0.13510 0.14815 0.15278 0.16532 0.17357 0.19391 0.21496 0.23352 0.24345 0.25948 0.26564 0.27167 0.30115 0.31148 0.31722 0.32683 0.34187 0.35332 0.35420 0.39432 0.39992 0.41790 0.43499 0.44010 0.44862 0.52443 0.52635 0.56979 0.59545 0.62387 0.67222 0.68079 0.70312 0.84520 0.85464 0.92094 0.93272 0.99321 0.99674 1.12429 1.13226 1.14648 1.15777 1.19087 1.21934 1.34288 1.42750 22.34333 22.45697 22.54072 22.58672 22.59482 22.72755 22.73771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C H H H H H H H H 0.284023 -0.546144 -0.546135 -0.306155 -0.306144 -0.238544 -0.238540 0.227432 0.223029 0.227436 0.223025 0.253770 0.253770 0.244588 0.244588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.284023 -0.095683 -0.095674 -0.052384 -0.052375 0.006044 0.006048 0.00000 -9.97690451e-06 -6.43337778e-06 8.94401197e-02 8.77903434e+01 -4.39259437e+00 5.82816150e+01 -2.91230947e-04 2.17225380e-04 5.81092133e+01 -3.2807 -0.0003 0.0002 0.0008 9.6754 14.4820 160.6689 168.4220 275.4398 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 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 160.6689 168.4193 275.4392 439.1270 450.2619 496.0005 707.7977 715.1460 843.9308 848.9918 864.3370 885.7374 911.8912 926.5897 941.5515 961.3000 1015.7929 1034.8157 1036.6962 1074.2703 1113.1415 1121.0413 1179.3900 1193.6830 1221.6445 1267.1847 1298.0870 1444.1465 1445.2417 1560.6777 1571.0771 2998.8652 3001.4135 3062.6521 3068.1800 3143.1568 3143.1882 3183.6039 3184.8992 2.6292 2.8059 2.3953 1.8303 1.9045 4.5239 1.3817 1.4362 3.1183 2.6555 1.6830 1.4930 1.3197 1.4716 2.4093 1.8337 1.4454 1.7340 1.4159 1.4907 1.8256 1.6415 1.5976 1.3798 2.1211 1.8195 2.9456 1.1259 1.1092 5.3004 5.4304 1.0578 1.0579 1.1057 1.1060 1.0865 1.0859 1.1187 1.1171 0.0400 0.0469 0.1071 0.2080 0.2275 0.6557 0.4078 0.4328 1.3085 1.1277 0.7408 0.6901 0.6466 0.7444 1.2584 0.9984 0.8787 1.0940 0.8966 1.0136 1.3328 1.2155 1.3093 1.1584 1.8651 1.7214 2.9244 1.3835 1.3651 7.6066 7.8973 5.6051 5.6152 6.1105 6.1345 6.3243 6.3210 6.6804 6.6763 0.1547 0.4100 0.0319 8.5284 9.0934 0.9657 57.5903 52.4439 2.2777 5.8584 19.5436 22.1516 1.8368 8.2343 12.8900 3.6390 2.9228 0.1388 1.3706 0.4661 4.9430 2.4642 12.0564 0.0000 1.3347 2.1536 15.6515 4.5814 4.7842 4.4091 1.5335 42.2205 38.0069 27.7780 30.0320 12.9008 7.0620 56.1354 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