Gaussian 09 GINC-KIMIK2019 CBGUSER 000140692 EM64L-G09RevD.01 13-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 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28318.inp" -scrdir="/scratch/" chk=000140692.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 000140692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 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 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 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 (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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 2 3 5 4 6 4 11 12 7 13 8 14 9 15 10 16 10 17 18 1.3303 1.4234 1.4561 1.4236 1.4561 1.3533 1.0838 1.0838 1.3388 1.0871 1.3388 1.0871 1.4468 1.0904 1.4468 1.0904 1.3415 1.093 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 1 1 4 2 2 3 1 1 7 2 2 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 5 4 6 6 4 11 11 3 12 12 7 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 90.4631 138.4631 130.577 90.4626 138.4758 130.5646 89.5425 134.8098 135.6431 89.5317 134.8109 135.6525 125.5737 116.1904 118.2077 125.5662 116.1913 118.2149 130.5332 116.2184 112.7947 130.5339 116.2171 112.7966 135.0081 110.4437 114.5092 135.0171 110.4408 114.5037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 11 11 1 1 13 13 2 2 14 14 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 6 4 6 4 11 4 11 7 13 7 13 3 12 3 12 8 14 8 14 2 12 2 12 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 -0.0073 171.9229 -171.9406 -0.0104 0.0077 -179.2663 172.9707 -6.3033 -26.8395 151.186 163.8069 -18.1677 0.0077 179.2663 -172.9558 6.3029 26.8557 -151.1891 -163.7928 18.1624 -0.0072 -179.2548 179.2561 0.0085 -9.3867 178.9977 172.6239 1.0083 9.3707 -179.0015 -172.6204 -0.9925 39.6225 -142.8563 -148.5349 28.9862 -39.5995 142.8598 148.5462 -28.9945 -0.0118 177.4555 -177.4591 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2837 LenP2D= 10641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.62D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01335 0.01737 0.01823 0.01965 0.02002 0.02130 0.02131 0.02143 0.02166 0.02171 0.02311 0.02326 0.02400 0.02428 0.02781 0.15138 0.15888 0.16000 0.16000 0.16000 0.16000 0.16054 0.16120 0.21746 0.22000 0.22000 0.22337 0.23305 0.24810 0.30328 0.32777 0.34460 0.34483 0.34765 0.34815 0.35144 0.35148 0.35543 0.35549 0.36783 0.37147 0.38379 0.41345 0.44766 0.46294 0.54560 0.55756 0.56820 RFO step: Lambda=-5.58088742D-06. 1 2 3 0.00165335 0.00000231 0.00000000 0.00000230 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.97286 2.72952 2.59994 2.72952 2.59993 2.71109 2.06178 2.06178 2.72045 2.07908 2.72045 2.07908 2.64674 2.07944 2.64674 2.07944 2.72743 2.08068 2.08068 1.52283 2.40764 2.35272 1.52283 2.40764 2.35272 1.61877 2.32603 2.33839 1.61877 2.32603 2.33839 2.26611 2.01212 2.00496 2.26611 2.01212 2.00496 2.35300 1.96324 1.96694 2.35300 1.96324 1.96694 2.39802 1.94986 1.93530 2.39803 1.94986 1.93530 0.00011 -3.14084 3.14090 -0.00006 -0.00012 3.14062 -3.14095 -0.00021 0.00061 -3.14070 3.14108 -0.00024 -0.00012 -3.14070 3.14088 0.00029 -0.00058 3.14080 -3.14128 0.00010 0.00013 3.14070 -3.14060 -0.00003 0.00328 -3.14071 -3.13859 0.00060 -0.00323 3.14077 3.13858 -0.00061 -0.00540 3.13744 3.13860 -0.00176 0.00538 -3.13746 -3.13862 0.00173 -0.00002 -3.14037 3.14034 -0.00001 -0.00129 0.00033 0.00005 0.00033 0.00006 -0.00001 0.00000 0.00000 0.00048 0.00003 0.00048 0.00003 -0.00019 -0.00002 -0.00019 -0.00002 0.00025 0.00001 0.00001 0.00024 0.00005 -0.00029 0.00024 0.00005 -0.00029 -0.00024 0.00000 0.00024 -0.00024 0.00000 0.00024 0.00009 0.00000 -0.00009 0.00009 0.00000 -0.00009 -0.00007 -0.00001 0.00007 -0.00007 -0.00001 0.00007 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00005 0.00007 0.00002 0.00003 -0.00005 -0.00006 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00129 0.00039 -0.00069 0.00039 -0.00069 -0.00078 0.00000 0.00000 0.00032 0.00000 0.00032 0.00000 -0.00012 0.00004 -0.00012 0.00004 0.00008 0.00005 0.00005 0.00010 0.00022 -0.00031 0.00010 0.00022 -0.00031 -0.00010 -0.00035 0.00045 -0.00010 -0.00035 0.00045 0.00002 -0.00013 0.00011 0.00002 -0.00013 0.00011 -0.00019 0.00038 -0.00019 -0.00019 0.00038 -0.00019 -0.00005 -0.00013 0.00018 -0.00005 -0.00013 0.00018 0.00005 0.00173 -0.00170 -0.00001 -0.00005 -0.00015 0.00160 0.00150 -0.00107 -0.00081 -0.00353 -0.00326 -0.00005 0.00012 -0.00164 -0.00148 0.00109 0.00085 0.00346 0.00322 0.00005 -0.00011 0.00015 -0.00001 0.00106 0.00144 0.00080 0.00118 -0.00106 -0.00143 -0.00082 -0.00119 -0.00050 -0.00003 -0.00088 -0.00042 0.00049 0.00003 0.00086 0.00040 0.00000 0.00046 -0.00046 0.00000 -0.00344 0.00075 0.00048 0.00075 0.00049 0.00030 -0.00002 -0.00002 0.00065 0.00006 0.00065 0.00006 -0.00017 -0.00008 -0.00017 -0.00008 0.00026 0.00002 0.00002 0.00070 0.00021 -0.00091 0.00070 0.00021 -0.00091 -0.00070 -0.00043 0.00113 -0.00070 -0.00043 0.00113 0.00013 0.00019 -0.00032 0.00013 0.00019 -0.00032 -0.00028 -0.00009 0.00038 -0.00028 -0.00009 0.00038 -0.00005 0.00016 -0.00011 -0.00005 0.00016 -0.00011 -0.00032 -0.00128 0.00106 0.00010 0.00032 0.00084 -0.00099 -0.00047 0.00030 -0.00050 0.00224 0.00144 0.00032 -0.00063 0.00123 0.00028 -0.00040 0.00026 -0.00175 -0.00110 -0.00035 0.00061 -0.00087 0.00009 -0.00241 -0.00060 -0.00161 0.00020 0.00237 0.00052 0.00172 -0.00013 0.00321 0.00453 0.00139 0.00272 -0.00316 -0.00449 -0.00131 -0.00264 0.00000 0.00132 -0.00132 0.00000 -0.00473 0.00114 -0.00021 0.00114 -0.00020 -0.00049 -0.00002 -0.00002 0.00097 0.00006 0.00097 0.00006 -0.00029 -0.00005 -0.00029 -0.00005 0.00034 0.00007 0.00007 0.00080 0.00043 -0.00123 0.00080 0.00043 -0.00123 -0.00080 -0.00078 0.00158 -0.00080 -0.00078 0.00158 0.00015 0.00007 -0.00022 0.00015 0.00007 -0.00022 -0.00047 0.00029 0.00019 -0.00048 0.00029 0.00019 -0.00010 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00027 0.00045 -0.00063 0.00009 0.00027 0.00069 0.00061 0.00103 -0.00077 -0.00131 -0.00128 -0.00183 0.00027 -0.00052 -0.00041 -0.00120 0.00069 0.00110 0.00171 0.00212 -0.00030 0.00050 -0.00072 0.00008 -0.00135 0.00084 -0.00081 0.00138 0.00131 -0.00091 0.00090 -0.00132 0.00271 0.00450 0.00051 0.00230 -0.00267 -0.00446 -0.00044 -0.00223 0.00000 0.00178 -0.00178 0.00000 2.96814 2.73066 2.59973 2.73066 2.59973 2.71060 2.06176 2.06176 2.72141 2.07914 2.72141 2.07914 2.64645 2.07940 2.64645 2.07940 2.72777 2.08075 2.08075 1.52362 2.40807 2.35149 1.52362 2.40807 2.35149 1.61797 2.32525 2.33997 1.61797 2.32525 2.33997 2.26626 2.01219 2.00474 2.26626 2.01219 2.00474 2.35252 1.96353 1.96713 2.35252 1.96353 1.96713 2.39792 1.94989 1.93537 2.39792 1.94989 1.93537 -0.00016 -3.14039 3.14027 0.00003 0.00016 3.14132 -3.14034 0.00083 -0.00016 3.14117 3.13979 -0.00207 0.00016 -3.14122 3.14047 -0.00090 0.00011 -3.14128 -3.13957 0.00222 -0.00017 3.14120 -3.14133 0.00005 0.00192 -3.13987 -3.13940 0.00199 -0.00192 3.13986 3.13948 -0.00193 -0.00269 -3.14125 3.13911 0.00054 0.00271 3.14127 -3.13906 -0.00051 -0.00002 -3.13859 3.13856 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001286 0.000182 0.006880 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.787101e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 2 3 5 4 6 4 11 12 7 13 8 14 9 15 10 16 10 17 18 1.5732 1.4444 1.3758 1.4444 1.3758 1.4346 1.091 1.091 1.4396 1.1002 1.4396 1.1002 1.4006 1.1004 1.4006 1.1004 1.4433 1.101 1.101 -DE/DX = -0.0013|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 1 1 4 1 1 4 2 2 3 1 1 7 2 2 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 5 4 6 6 4 11 11 3 12 12 7 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 87.2515 137.9477 134.8008 87.2515 137.9477 134.8008 92.7485 133.2716 133.9798 92.7484 133.2717 133.9799 129.8384 115.2861 114.8755 129.8383 115.2861 114.8756 134.8168 112.4855 112.6976 134.8169 112.4855 112.6975 137.3967 111.7187 110.8846 137.3968 111.7186 110.8846 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 11 11 1 1 13 13 2 2 14 14 5 5 15 15 6 6 16 16 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 6 4 6 4 11 4 11 7 13 7 13 3 12 3 12 8 14 8 14 2 12 2 12 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 0.0066 -179.9571 179.9605 -0.0032 -0.0066 179.9445 -179.9631 -0.012 0.0352 180.0511 179.9704 -0.0137 -0.0066 -179.9489 179.9591 0.0168 -0.0332 -180.0452 -179.982 0.0059 0.0072 179.9488 -179.9434 -0.0018 0.1877 -179.9496 -179.8282 0.0346 -0.1849 179.953 179.8271 -0.035 -0.3092 -180.2382 179.8283 -0.1007 0.3084 180.237 -179.8297 0.0989 -0.0012 -179.9302 179.9282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.330300 0.000000 1.423430 1.956135 0.000000 1.956224 1.423563 1.353300 0.000000 1.456097 2.605722 2.615869 3.404958 0.000000 2.605861 1.456129 3.404871 2.615887 3.510400 0.000000 2.486094 3.269119 3.821858 4.380854 1.338778 3.699403 0.000000 3.269260 2.486045 4.380781 3.821853 3.699400 1.338786 3.388000 0.000000 3.132817 3.405659 4.517715 4.714384 2.530410 3.333565 1.446761 2.576520 0.000000 3.405740 3.132706 4.714330 4.517707 3.333453 2.530453 2.576407 1.446793 1.341500 0.000000 2.318418 3.039280 1.083755 2.259036 3.154063 4.487642 4.447846 5.442307 5.322411 5.676469 0.000000 3.039381 2.318564 2.259123 1.083768 4.487745 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0.71981 0.01972 -0.00157 -0.00363 -0.00119 -0.00498 -0.00361 -0.00408 -0.00380 -0.00830 -0.00509 0.00101 -0.00062 0.00072 0.00022 -0.00019 -0.00017 0.00243 0.00015 0.00189 -0.00019 0.00106 0.00261 0.00426 0.00696 0.01013 -0.01139 -0.00364 0.00620 -0.00425 0.03000 0.06284 0.04638 -0.08647 0.02793 0.05050 0.06395 0.04180 0.02327 0.12669 -0.13393 -0.06573 -0.04979 0.01548 0.00369 0.04272 0.01098 0.11728 -0.06665 0.49802 -0.14120 -0.09513 -0.83238 -0.24890 -0.22053 -0.19055 0.61337 0.20142 -0.35003 -0.44364 -0.13361 -0.36141 0.73711 -0.18761 -0.06158 -0.00272 1.21665 0.10477 1.13182 0.52793 0.36725 -0.11220 -0.21428 -0.32925 0.55510 -0.33837 1.55694 -1.04193 -0.66018 -0.15615 -0.03927 0.96189 -0.16254 0.32347 1.02095 -0.31437 0.61053 -0.49515 -0.77438 2.31889 1.08256 -0.88251 0.83554 -0.24492 -1.54216 -1.09804 0.75470 0.79223 0.66206 -0.13844 -0.78391 -0.89629 0.28774 0.34767 0.28690 -0.07678 0.75225 1.89572 -1.22344 -0.43876 0.47910 -0.75509 -1.36401 -2.45109 0.89752 0.64191 -2.47154 -0.08018 0.02100 0.04775 0.06073 0.04290 0.01186 0.05883 0.03086 0.06588 0.01916 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17433 0.81372 0.76733 0.41248 0.91473 0.93666 0.77456 -0.04480 -0.19388 0.19171 1.17433 0.81372 0.76734 0.41263 0.91469 0.93668 0.77445 -0.04469 -0.19389 0.19169 1.17438 0.81394 0.76416 0.54518 0.92921 0.93862 0.74788 0.13794 0.12949 0.23641 1.17438 0.81394 0.76415 0.54519 0.92916 0.93861 0.74791 0.13796 0.12947 0.23646 1.17437 0.81401 0.75506 0.48732 0.93231 0.91314 0.78334 0.06533 0.17564 0.23280 1.17437 0.81401 0.75507 0.48734 0.93231 0.91314 0.78335 0.06536 0.17563 0.23283 1.17437 0.81406 0.75616 0.49884 0.93723 0.91088 0.77734 -0.01537 0.14089 0.21140 1.17437 0.81406 0.75616 0.49887 0.93722 0.91088 0.77731 -0.01538 0.14089 0.21141 1.17437 0.81408 0.75492 0.48011 0.89403 0.92871 0.80448 0.16503 0.00129 0.18528 1.17437 0.81408 0.75492 0.48011 0.89401 0.92870 0.80449 0.16504 0.00119 0.18525 0.51413 0.21295 0.51411 0.21297 0.51868 0.24325 0.51868 0.24320 0.52021 0.27942 0.52021 0.27942 0.51942 0.28645 0.51940 0.28651 0.5569 0.0002 -0.0426 0.5585 -50.6385 -51.2368 -61.9807 0.0005 -1.2920 0.0003 3.9802 3.3819 -7.3620 0.0005 -1.2920 0.0003 14.4374 0.0051 0.3326 0.8820 -0.0008 10.5233 -0.1937 -0.0003 -9.0923 0.0012 -958.3601 -597.5257 -104.3463 -0.0012 -9.8106 -0.0014 0.0025 0.8842 0.0005 -244.0413 -198.6979 -131.4922 0.0018 4.2612 -0.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.573171 0.000000 1.444400 2.084044 0.000000 2.084045 1.444402 1.434648 0.000000 1.375827 2.753555 2.603804 3.459482 0.000000 2.753554 1.375826 3.459480 2.603804 3.616366 0.000000 2.550105 3.466586 3.941199 4.534501 1.439599 3.840353 0.000000 3.466584 2.550103 4.534498 3.941199 3.840351 1.439598 3.505137 0.000000 3.308786 3.635742 4.750890 4.964029 2.622300 3.477924 1.400597 2.649646 0.000000 3.635740 3.308785 4.964027 4.750890 3.477921 2.622301 2.649645 1.400597 1.443295 0.000000 2.331762 3.174558 1.091047 2.328617 3.166960 4.549458 4.596295 5.609433 5.587005 5.955854 0.000000 3.174559 2.331764 2.328618 1.091047 4.549460 3.166960 5.609436 4.596296 5.955857 5.587006 2.949905 0.000000 2.096771 3.644169 2.863712 4.037592 1.100200 4.650984 2.148341 4.940494 3.509482 4.524001 3.040840 5.089646 0.000000 3.644168 2.096770 4.037590 2.863711 4.650984 1.100200 4.940495 2.148342 4.524003 3.509483 5.089644 3.040840 5.646887 0.000000 3.437396 4.524968 4.723448 5.496191 2.120144 4.939797 1.100395 4.528264 2.088526 3.508087 5.206822 6.583996 2.323316 6.039996 0.000000 4.524967 3.437394 5.496188 4.723448 4.939795 2.120143 4.528264 1.100395 3.508087 2.088526 6.583993 5.206823 6.039994 2.323316 5.504579 0.000000 4.349211 4.735099 5.793204 6.062843 3.485121 4.494939 2.077331 3.482219 1.101048 2.104382 6.574603 7.056823 4.202524 5.499478 2.232658 4.153395 0.000000 4.735097 4.349210 6.062841 5.793204 4.494937 3.485121 3.482218 2.077331 2.104381 1.101048 7.056820 6.574604 5.499476 4.202524 4.153395 2.232658 2.228314 0.000000 2.1962864 1.2961106 0.8150940 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2819 LenP2D= 10486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.18D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.934113964951 -384.979053782778 -0.044939817827 -384.688838246915 0.290215535863 -384.977931308892 -0.289093061977 -385.056070441871 -0.078139132979 -385.032389554557 0.023680887314 -385.033581287878 -0.001191733321 -385.092763081054 -0.059181793176 -385.096457834297 -0.003694753243 -385.096686414340 -0.000228580043 -385.093946530954 0.002739883386 -385.097539492461 -0.003592961507 -385.097544092428 -0.000004599967 -385.097627846855 -0.000083754427 -385.096276332386 0.001351514469 -385.097400267648 -0.001123935263 -385.097603985562 -0.000203717914 -385.097627964000 -0.000023978438 -385.097628211126 -0.000000247125 -385.097628308441 -0.000000097316 -385.097628303250 0.000000005192 -385.097628311161 -0.000000007912 -385.097628311070 0.000000000091 -385.097628311195 -0.000000000124 -385.097628311199 -0.000000000004 -385.097628311213 -0.000000000014 -385.097628311 26 3.842553216898e+02 -1.798577210546e+03 5.770554584106e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24062174. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19086289e-01 7.79758455e-05 -1.67440348e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018443696 -0.256800978 -0.007502660 -0.018368250 0.256863450 -0.007470263 0.000273458 -0.124452156 -0.004006486 0.000164042 0.124437970 -0.004022074 0.096334177 0.044351614 -0.001939723 0.096313796 -0.044405006 -0.001902167 -0.082073651 0.014059527 0.012212709 -0.082078707 -0.014079961 0.012194134 0.008777263 -0.076531680 -0.004116829 0.008753020 0.076570854 -0.004078482 0.001547134 -0.003744443 -0.000033490 0.001541327 0.003729423 -0.000031858 0.006052225 -0.006794619 0.004968316 0.006052426 0.006802780 0.004958292 -0.003671511 -0.007228823 0.003809202 -0.003677546 0.007227101 0.003814432 -0.008757757 -0.001585150 -0.003417033 -0.008737747 0.001580096 -0.003436020 0.256863450 0.062788230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -385.204966354891 -385.205048805736 -0.000082450845 -385.205039298027 0.000009507709 -385.205049907661 -0.000010609634 -385.205050803408 -0.000000895747 -385.205110432965 -0.000059629557 -385.205110726206 -0.000000293242 -385.205110647923 0.000000078283 -385.205110761684 -0.000000113761 -385.205110765395 -0.000000003710 -385.205110767322 -0.000000001927 -385.205110767409 -0.000000000087 -385.205110767420 -0.000000000011 -385.205110767 13 3.831453185442e+02 -1.770255268098e+03 5.635502036281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24059489. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -9.925186 -9.925129 -9.923900 -9.923661 -9.909789 -9.909765 -9.909409 -9.909402 -9.907355 -9.907123 -0.814650 -0.733777 -0.713994 -0.666975 -0.638381 -0.575767 -0.553430 -0.523250 -0.481904 -0.453538 -0.434067 -0.408223 -0.390331 -0.376964 -0.351958 -0.348372 -0.325533 -0.305288 -0.301368 -0.290286 -0.288613 -0.272868 -0.203802 -0.174826 -0.100205 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0.03966 1.91568 -0.97774 0.93082 0.87666 2.24106 -0.63562 -1.31343 -1.44413 1.27408 -1.19040 0.02896 0.54824 0.56907 0.44151 0.35866 -0.80515 -1.07131 0.93350 -1.57109 1.03395 -0.69173 -0.52813 0.27710 -0.55863 -1.43819 -2.37244 1.11462 0.52678 2.81310 -0.07631 0.02374 -0.01720 0.07340 0.06581 0.05582 -0.02772 -0.05905 0.02648 -0.04462 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17450 0.81383 0.76410 0.45125 0.90781 0.88040 0.76140 -0.08005 -0.21331 0.20668 1.17450 0.81383 0.76410 0.45125 0.90781 0.88040 0.76140 -0.08005 -0.21331 0.20668 1.17450 0.81402 0.76497 0.56237 0.92030 0.91213 0.73081 0.11960 0.14740 0.24736 1.17450 0.81402 0.76497 0.56237 0.92029 0.91213 0.73082 0.11959 0.14740 0.24736 1.17437 0.81404 0.75008 0.53872 0.91497 0.93098 0.77457 0.14732 0.12541 0.25846 1.17437 0.81404 0.75008 0.53872 0.91497 0.93098 0.77457 0.14731 0.12541 0.25846 1.17443 0.81409 0.75623 0.50454 0.90711 0.93093 0.75279 -0.02888 0.08608 0.25674 1.17443 0.81409 0.75623 0.50454 0.90711 0.93093 0.75279 -0.02888 0.08607 0.25674 1.17443 0.81409 0.75455 0.50747 0.92721 0.90500 0.75934 0.09767 0.01291 0.25163 1.17443 0.81409 0.75455 0.50747 0.92721 0.90500 0.75934 0.09767 0.01291 0.25163 0.51169 0.22640 0.51169 0.22640 0.51413 0.26353 0.51413 0.26353 0.51784 0.29906 0.51784 0.29906 0.51843 0.30159 0.51843 0.30159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C H H H H H H H H 0.333395 0.333395 -0.393467 -0.393467 -0.428911 -0.428912 -0.154070 -0.154071 -0.204294 -0.204293 0.261915 0.261915 0.222346 0.222347 0.183100 0.183100 0.179987 0.179986 0.00000 2.74983576e-01 7.82019165e-07 -1.01391731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6989 0.0000 -0.0258 0.6994 -48.7219 -49.5347 -64.8185 0.0000 -0.6003 -0.0001 5.6365 4.8236 -10.4601 0.0000 -0.6003 -0.0001 5.9309 -0.0001 0.2693 2.5045 -0.0001 0.0514 2.3383 0.0000 0.0795 -0.0006 -1011.2776 -628.7263 -76.0951 -0.0028 12.3994 -0.0021 -0.0055 23.1486 -0.0074 -265.5909 -229.1226 -147.8087 -0.0042 4.4166 -0.0009 0 -385.2051108 8.376E-9 3.878E-4 4.1905752,3.5862544,-7.7768297,0.0000132,-0.4463011,-0.0000615 C01 [X(C10H8)] 0.2749836 0.0000008 -0.0101392 @ -0.000375897 0.001655439 0.000035189 -0.000375569 -0.001656039 0.000003288 0.000420252 -0.000172630 -0.000014132 0.000420279 0.000172426 0.000012357 0.000544342 0.000019256 0.000063473 0.000543621 -0.000018830 0.000060008 -0.000659626 0.000063882 -0.000129145 -0.000659859 -0.000063798 -0.000126937 0.000150724 -0.000412027 0.000016483 0.000150389 0.000412148 0.000015831 -0.000078094 -0.000081687 -0.000016959 -0.000078072 0.000081658 -0.000015670 -0.000028064 -0.000049414 0.000012783 -0.000028061 0.000049577 0.000014411 0.000042770 0.000004342 -0.000022082 0.000042769 -0.000004336 -0.000020905 -0.000015983 0.000021971 0.000056383 -0.000015918 -0.000021938 0.000055623 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000140692 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28764.inp" -scrdir="/scratch/" chk=000140692-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 000140692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 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 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 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 (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| 0.001662 0.000389 0.006332 0.002551 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.082162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 438.3546302410 116 272 116 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.573172 0.000000 1.444400 2.084045 0.000000 2.084045 1.444402 1.434648 0.000000 1.375827 2.753555 2.603804 3.459482 0.000000 2.753554 1.375825 3.459479 2.603804 3.616366 0.000000 2.550104 3.466586 3.941199 4.534502 1.439598 3.840354 0.000000 3.466584 2.550102 4.534498 3.941199 3.840351 1.439599 3.505138 0.000000 3.308786 3.635742 4.750889 4.964029 2.622300 3.477924 1.400596 2.649646 0.000000 3.635741 3.308785 4.964027 4.750890 3.477921 2.622301 2.649645 1.400597 1.443296 0.000000 2.331762 3.174559 1.091047 2.328617 3.166960 4.549457 4.596296 5.609433 5.587005 5.955854 0.000000 3.174559 2.331763 2.328618 1.091047 4.549459 3.166960 5.609436 4.596295 5.955856 5.587005 2.949905 0.000000 2.096770 3.644169 2.863711 4.037591 1.100200 4.650984 2.148341 4.940493 3.509481 4.524001 3.040840 5.089646 0.000000 3.644169 2.096769 4.037590 2.863712 4.650984 1.100200 4.940496 2.148342 4.524003 3.509483 5.089644 3.040840 5.646887 0.000000 3.437396 4.524969 4.723448 5.496191 2.120143 4.939797 1.100394 4.528265 2.088526 3.508088 5.206822 6.583996 2.323315 6.039996 0.000000 4.524967 3.437394 5.496188 4.723448 4.939795 2.120144 4.528264 1.100395 3.508088 2.088526 6.583993 5.206822 6.039994 2.323316 5.504580 0.000000 4.349211 4.735099 5.793203 6.062844 3.485121 4.494940 2.077331 3.482220 1.101049 2.104383 6.574604 7.056822 4.202523 5.499478 2.232659 4.153396 0.000000 4.735096 4.349209 6.062840 5.793203 4.494936 3.485121 3.482218 2.077330 2.104381 1.101047 7.056819 6.574603 5.499475 4.202524 4.153395 2.232658 2.228314 0.000000 C10H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s2s3;s1;s2;s5;s6;s7;s8s9;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.1962859 1.2961107 0.8150940 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= 2926 NPrTT= 15112 LenC2= 2819 LenP2D= 10486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.18D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -385.065986861457 -385.108162409773 -0.042175548316 -385.010362222749 0.097800187024 -385.049129565596 -0.038767342847 -385.197859025057 -0.148729459461 -385.203894361341 -0.006035336284 -385.205037035155 -0.001142673814 -385.205039373071 -0.000002337915 -385.205045354814 -0.000005981744 -385.205110542954 -0.000065188140 -385.205110496854 0.000000046100 -385.205110678916 -0.000000182062 -385.205110761586 -0.000000082671 -385.205110942205 -0.000000180619 -385.205110943937 -0.000000001732 -385.205110944071 -0.000000000134 -385.205110944081 -0.000000000010 -385.205110944079 0.000000000002 -385.205110944 18 3.831453184095e+02 -1.770255280667e+03 5.635502210724e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24059681. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24054948. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.89D-15 1.75D-09 XBig12= 1.22D+03 2.47D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.89D-15 1.75D-09 XBig12= 3.10D+02 3.78D+00. 54 vectors produced by pass 2 Test12= 4.89D-15 1.75D-09 XBig12= 2.52D+00 2.17D-01. 54 vectors produced by pass 3 Test12= 4.89D-15 1.75D-09 XBig12= 1.10D-03 4.81D-03. 38 vectors produced by pass 4 Test12= 4.89D-15 1.75D-09 XBig12= 7.19D-08 4.11D-05. 7 vectors produced by pass 5 Test12= 4.89D-15 1.75D-09 XBig12= 3.04D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 4.89D-15 1.75D-09 XBig12= 1.41D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.385 0.000 132.225 -0.002 -0.001 43.087 579.664 0.000 321.433 -0.044 -0.002 62.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.400S 2017-07-13T12:50:43.000+02:00 -9.92519 -9.92513 -9.92390 -9.92366 -9.90979 -9.90976 -9.90941 -9.90940 -9.90736 -9.90712 -0.81465 -0.73378 -0.71399 -0.66697 -0.63838 -0.57577 -0.55343 -0.52325 -0.48190 -0.45354 -0.43407 -0.40822 -0.39033 -0.37696 -0.35196 -0.34837 -0.32553 -0.30529 -0.30137 -0.29029 -0.28861 -0.27287 -0.20380 -0.17483 -0.10020 -0.07400 0.02506 0.04681 0.07489 0.09063 0.09709 0.11301 0.12428 0.14141 0.14429 0.15797 0.16062 0.17349 0.18078 0.19635 0.22501 0.22890 0.24404 0.25436 0.28179 0.29103 0.29389 0.29769 0.30826 0.31058 0.31285 0.34160 0.34894 0.34979 0.36195 0.36221 0.38571 0.38578 0.40095 0.40530 0.41257 0.41946 0.44819 0.46493 0.47890 0.50048 0.51253 0.54439 0.54461 0.57648 0.59130 0.62395 0.65140 0.68424 0.73040 0.73195 0.78633 0.80367 0.85534 0.90679 0.93546 0.93649 0.96021 0.98731 0.99869 1.00048 1.00511 1.04465 1.08879 1.15898 1.15930 1.22028 1.28456 1.36143 1.36338 1.51148 22.25486 22.47941 22.51517 22.54850 22.56359 22.65161 22.65788 22.73155 22.73181 22.77251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C H H H H H H H H 0.333391 0.333390 -0.393476 -0.393476 -0.428899 -0.428901 -0.154067 -0.154066 -0.204301 -0.204302 0.261917 0.261917 0.222347 0.222348 0.183100 0.183099 0.179990 0.179991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.333391 0.333390 -0.131560 -0.131560 -0.206552 -0.206553 0.029033 0.029033 -0.024311 -0.024312 0.00000 2.75165706e-01 2.03452261e-07 2.57451855e-04 1.80384963e+02 2.35585881e-05 1.32224977e+02 -1.73813254e-03 -6.56085251e-04 4.30868791e+01 -7.8420 -0.0010 -0.0009 -0.0007 7.3290 13.1347 114.8302 165.7998 276.4237 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 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 114.8048 165.7994 276.4237 278.6060 306.3345 329.2023 467.8748 477.0957 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