Gaussian 09 GINC-KIMIK2028 CBGUSER 000142883 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.06360000000001 0 1 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17126.inp" -scrdir="/scratch/" chk=000142883.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 000142883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 5 7 3 4 5 8 9 10 11 12 13 14 6 15 16 17 18 19 1.3827 1.4134 1.5304 1.5301 1.5112 1.0982 1.0958 1.0956 1.0954 1.0955 1.0957 1.0956 1.3405 1.0843 1.0851 1.0947 1.0963 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 12 12 13 1 1 2 5 5 15 1 1 1 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 4 5 8 5 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 6 6 15 16 16 17 18 19 18 19 19 110.6763 110.6461 111.1315 107.2796 111.1614 107.2794 109.1775 111.7286 110.9728 110.576 107.9626 107.7273 107.7131 110.5286 111.801 111.0095 107.648 107.6572 108.0305 115.225 121.6875 123.0874 121.9504 121.0441 116.9965 107.7978 112.2422 111.4915 107.448 107.2192 110.3932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 4 4 8 8 1 1 2 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2 6 17 18 19 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 1 6 1 6 1 6 15 16 15 16 -120.0248 59.9894 166.3834 48.251 -76.1948 -60.3013 179.148 59.68 63.7002 -56.8505 -176.3185 -177.0213 62.428 -57.04 -59.9428 59.9542 -179.3337 176.0728 -64.0302 56.682 56.7773 176.6743 -62.6136 -61.8423 118.1432 61.8658 -118.1487 -179.9794 0.0061 1.2132 -179.9075 -178.7714 0.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2184 LenP2D= 8130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.00D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00364 0.00526 0.00660 0.02006 0.02212 0.03018 0.03372 0.03946 0.04811 0.05543 0.05563 0.05636 0.05641 0.05847 0.10108 0.10826 0.13867 0.15977 0.15999 0.16000 0.16003 0.16014 0.16025 0.16095 0.16147 0.16241 0.16803 0.16957 0.18197 0.23115 0.24964 0.29273 0.29473 0.31390 0.32717 0.34017 0.34162 0.34167 0.34173 0.34182 0.34187 0.34192 0.34229 0.34296 0.35228 0.35733 0.36953 0.45459 0.55056 0.59205 RFO step: Lambda=-2.46481048D-07. 1 2 3 0.00187769 0.00000536 0.00000000 0.00000267 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.65907 2.76444 2.93281 2.93260 2.87753 2.09192 2.08629 2.08832 2.08965 2.08960 2.08623 2.08833 2.57496 2.06664 2.06462 2.07936 2.09348 2.09347 2.04873 1.93619 1.93957 1.89392 1.93976 1.89404 1.85753 1.92499 1.94125 1.92556 1.88829 1.89210 1.89037 1.92588 1.92555 1.94093 1.89213 1.88989 1.88814 1.92537 2.17550 2.18231 2.15529 2.08516 2.04274 1.84102 1.93783 1.93824 1.92048 1.91989 1.90577 3.13611 -0.00664 -3.13320 1.07012 -1.05384 -1.08395 3.10405 1.00588 1.08343 -1.01175 -3.10993 3.12006 1.02487 -1.07330 -1.00724 1.08319 -3.10483 3.10867 -1.08408 1.01108 1.07186 -3.12089 -1.02573 -1.08423 2.05852 1.08112 -2.05931 3.14016 -0.00027 -0.00083 -3.14032 3.13944 -0.00005 0.00013 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00007 -0.00003 -0.00003 -0.00004 -0.00006 0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00005 0.00004 -0.00003 -0.00001 0.00006 0.00007 -0.00005 -0.00009 0.00001 0.00000 0.00004 0.00007 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00006 0.00000 0.00049 0.00009 0.00002 0.00007 -0.00016 0.00003 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00004 -0.00001 -0.00009 -0.00001 -0.00006 0.00006 0.00007 0.00000 -0.00012 -0.00008 0.00006 0.00002 0.00018 -0.00005 -0.00008 -0.00001 -0.00012 -0.00001 0.00015 0.00008 0.00001 -0.00013 0.00001 0.00001 0.00005 0.00005 -0.00022 -0.00015 0.00037 -0.00032 0.00019 0.00013 -0.00037 -0.00004 -0.00025 0.00026 0.00035 0.00005 0.00219 0.00299 -0.00414 -0.00421 -0.00407 -0.00076 -0.00069 -0.00070 -0.00088 -0.00081 -0.00082 -0.00095 -0.00088 -0.00089 0.00028 0.00023 0.00021 0.00046 0.00040 0.00038 0.00040 0.00034 0.00033 0.00107 0.00027 0.00088 0.00008 0.00107 0.00027 0.00008 -0.00079 0.00099 0.00012 -0.00018 -0.00013 0.00004 -0.00010 0.00011 -0.00006 -0.00008 -0.00003 -0.00005 -0.00009 -0.00007 -0.00002 -0.00010 -0.00002 -0.00007 0.00000 -0.00013 -0.00016 0.00018 0.00011 0.00021 -0.00026 0.00007 -0.00030 0.00014 0.00019 0.00003 0.00008 -0.00002 -0.00015 -0.00014 -0.00004 0.00016 0.00001 -0.00003 -0.00003 -0.00006 0.00024 0.00007 -0.00031 0.00033 -0.00024 -0.00009 0.00060 0.00043 0.00013 -0.00079 -0.00032 -0.00005 0.00113 0.00156 -0.00181 -0.00145 -0.00177 -0.00100 -0.00112 -0.00102 -0.00068 -0.00080 -0.00069 -0.00054 -0.00067 -0.00056 0.00101 0.00105 0.00108 0.00061 0.00064 0.00068 0.00058 0.00061 0.00064 -0.00011 -0.00054 0.00024 -0.00019 0.00001 -0.00042 0.00062 -0.00008 0.00111 0.00041 0.00032 -0.00004 0.00006 -0.00003 -0.00005 -0.00004 -0.00009 -0.00005 -0.00009 -0.00010 -0.00007 -0.00006 -0.00010 -0.00011 -0.00008 -0.00006 -0.00007 -0.00009 0.00018 -0.00001 0.00013 -0.00020 0.00009 -0.00012 0.00009 0.00011 0.00003 -0.00005 -0.00003 0.00001 -0.00007 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00001 -0.00004 0.00004 0.00023 0.00039 -0.00012 -0.00053 0.00003 0.00000 0.00332 0.00454 -0.00595 -0.00566 -0.00584 -0.00177 -0.00181 -0.00172 -0.00156 -0.00161 -0.00151 -0.00150 -0.00154 -0.00145 0.00130 0.00127 0.00129 0.00107 0.00104 0.00106 0.00098 0.00095 0.00097 0.00096 -0.00027 0.00112 -0.00011 0.00108 -0.00015 0.00070 -0.00087 0.00210 0.00053 2.65938 2.76440 2.93287 2.93257 2.87748 2.09189 2.08620 2.08827 2.08956 2.08950 2.08616 2.08827 2.57485 2.06653 2.06454 2.07930 2.09341 2.09338 2.04891 1.93618 1.93970 1.89372 1.93986 1.89392 1.85762 1.92510 1.94127 1.92551 1.88825 1.89210 1.89030 1.92585 1.92557 1.94096 1.89211 1.88990 1.88812 1.92539 2.17543 2.18237 2.15530 2.08511 2.04278 1.84124 1.93822 1.93811 1.91995 1.91992 1.90577 3.13943 -0.00209 -3.13915 1.06446 -1.05968 -1.08572 3.10224 1.00416 1.08187 -1.01336 -3.11144 3.11856 1.02333 -1.07475 -1.00595 1.08446 -3.10354 3.10974 -1.08304 1.01214 1.07284 -3.11994 -1.02476 -1.08326 2.05825 1.08224 -2.05942 3.14125 -0.00042 -0.00014 -3.14119 3.14154 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000035 0.007189 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.545095e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 5 7 3 4 5 8 9 10 11 12 13 14 6 15 16 17 18 19 1.4071 1.4629 1.552 1.5519 1.5227 1.107 1.104 1.1051 1.1058 1.1058 1.104 1.1051 1.3626 1.0936 1.0925 1.1003 1.1078 1.1078 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 3 3 3 4 4 5 2 2 2 9 9 10 2 2 2 12 12 13 1 1 2 5 5 15 1 1 1 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 4 5 8 5 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 6 6 15 16 16 17 18 19 18 19 19 117.3836 110.9354 111.1291 108.5136 111.1403 108.5205 106.4289 110.2937 111.2252 110.3262 108.1908 108.4091 108.3101 110.3448 110.3257 111.2073 108.411 108.2829 108.1822 110.3156 124.6473 125.0371 123.489 119.4706 117.0402 105.4824 111.0296 111.0529 110.0355 110.0014 109.1925 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 7 7 5 5 5 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 4 4 8 8 1 1 2 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 2 6 17 18 19 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 1 6 1 6 1 6 15 16 15 179.6856 -0.3803 -179.5193 61.3133 -60.3804 -62.1059 177.849 57.6324 62.076 -57.9692 -178.1858 178.766 58.7209 -61.4957 -57.7108 62.0622 -177.8938 178.1138 -62.1132 57.9307 61.4132 -178.8138 -58.7699 -62.1218 117.9445 61.9438 -117.99 179.9182 -0.0155 -0.0478 -179.9273 179.8766 -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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.444726 0.000000 2.991863 1.530361 0.000000 2.992514 1.530112 2.516851 0.000000 1.382699 1.511222 2.508647 2.508890 0.000000 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13222 0.85949 0.93714 0.89879 1.13143 1.18435 1.15716 0.25430 0.33820 0.37965 1.17428 0.81414 0.72919 0.56783 0.86284 0.89455 0.88602 0.07258 0.08634 0.08454 1.17423 0.81433 0.72725 0.67910 0.90485 0.93321 0.88333 0.19515 0.24965 0.14404 1.17423 0.81432 0.72669 0.68471 0.92399 0.88267 0.91509 0.23701 0.14983 0.21467 1.17450 0.81397 0.77753 0.26991 0.90015 0.84958 0.76760 -0.12054 0.00511 0.07526 1.17431 0.81426 0.74285 0.59540 0.92972 0.88165 0.85564 0.23521 0.19176 0.31412 1.17429 0.81431 0.74941 0.66784 0.82503 0.92457 0.91798 0.10918 0.18353 0.18268 0.51969 0.26665 0.51223 0.25491 0.51460 0.25942 0.51531 0.27153 0.51493 0.26378 0.51309 0.25884 0.51563 0.26682 0.51553 0.26655 0.51548 0.24894 0.51867 0.24826 0.51767 0.26512 0.51978 0.26639 0.2861 -0.4737 1.3343 1.4445 -40.0778 -43.7400 -47.1546 -1.6784 0.3204 0.4844 3.5797 -0.0825 -3.4971 -1.6784 0.3204 0.4844 13.4548 2.4727 -3.3163 5.0738 -0.9506 -0.8535 -1.2276 1.5307 0.0378 -0.1941 -604.5649 -310.0733 -213.1690 -0.7143 -15.3493 -8.5643 13.8745 -7.4924 2.1217 -150.8367 -148.0867 -82.8649 2.5451 -2.9985 -3.9913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.405512 0.000000 2.942618 1.551975 0.000000 2.940989 1.551863 2.556963 0.000000 1.407118 1.522724 2.535954 2.536031 0.000000 2.452915 2.560819 3.613747 3.614136 1.362608 0.000000 1.462881 3.773760 4.298392 4.301436 2.452253 2.860192 0.000000 3.327702 1.106997 2.173734 2.173727 2.120759 2.618648 4.562863 0.000000 2.647877 2.194540 1.104016 2.822370 2.807363 4.046899 3.941390 3.094366 0.000000 3.314506 2.207190 1.105091 3.525460 2.789498 3.565448 4.462186 2.519239 1.789365 0.000000 3.951612 2.196288 1.105796 2.787452 3.494561 4.526423 5.352976 2.524145 1.792402 1.792156 0.000000 3.950833 2.196408 2.788323 1.105770 3.494715 4.526534 5.355765 2.523870 3.158500 3.800061 2.561462 0.000000 2.646922 2.194827 2.822455 1.103984 2.808245 4.048074 3.945772 3.094609 2.638754 3.843063 3.157107 1.792376 0.000000 3.311303 2.206869 3.525359 1.105097 2.789041 3.565594 4.466406 2.519291 3.842610 4.383045 3.799477 1.791832 1.789247 0.000000 2.776895 3.567578 4.518529 4.517782 2.167299 1.093617 2.586560 3.711390 4.794353 4.393723 5.501367 5.500581 4.794534 4.391777 0.000000 3.425993 2.790027 3.885538 3.886134 2.124898 1.092548 3.952427 2.386437 4.560377 3.754935 4.627745 4.627829 4.561580 3.755667 1.864414 0.000000 2.051870 4.453274 4.770061 4.776028 3.333719 3.931638 1.100348 5.368652 4.172281 5.015672 5.776350 5.781801 4.180194 5.024589 3.681183 5.019666 0.000000 2.128474 4.160237 4.997377 4.514542 2.770950 2.851149 1.107822 4.819299 4.770904 5.222210 6.011686 5.616247 4.246242 4.403547 2.378057 3.888756 1.809224 0.000000 2.128757 4.153459 4.505848 4.994523 2.764665 2.843485 1.107815 4.811126 4.238511 4.393100 5.607695 6.008296 4.771239 5.220139 2.373734 3.879992 1.808841 1.805943 0.000000 3.6982662 1.7335279 1.6123136 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2182 LenP2D= 8057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.23D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.393743445090 -310.461786974916 -0.068043529826 -310.587594134407 -0.125807159491 -310.587762422923 -0.000168288516 -310.592001116974 -0.004238694051 -310.592246769667 -0.000245652693 -310.592255158320 -0.000008388653 -310.592256272282 -0.000001113962 -310.592251678486 0.000004593795 -310.592251785306 -0.000000106819 -310.592251784184 0.000000001121 -310.592251788011 -0.000000003827 -310.592251788152 -0.000000000141 -310.592251788171 -0.000000000019 -310.592251788169 0.000000000002 -310.592251788 15 3.094555707845e+02 -1.367428534079e+03 4.253095067693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10951201. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12573048e-01 -1.86382332e-01 5.24938290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017132844 -0.008863258 -0.019063592 -0.002174482 -0.002540110 -0.003761427 -0.003180142 0.001232904 -0.006427960 0.000270220 -0.005468126 0.004178671 -0.023716151 0.018060144 0.008219987 0.005996818 0.013357612 0.006434531 0.029257054 -0.021681620 0.000065801 0.002585296 0.006526478 0.003334464 0.003306938 -0.003988417 -0.003017065 0.000663583 0.005257794 -0.003384265 -0.006849455 -0.001364117 0.001528104 -0.006521314 -0.001152524 0.000910266 0.002378267 -0.003830300 -0.004569655 0.002970467 -0.000733385 0.006324357 0.007594601 0.002165698 -0.000690419 -0.002763363 0.003042235 0.002991725 0.001410068 -0.004507939 -0.005314858 -0.001046799 0.000261847 0.007591055 0.006951239 0.004225083 0.004650278 0.029257054 0.008384779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -310.609550693683 -310.609579191043 -0.000028497360 -310.609603873201 -0.000024682158 -310.609603801300 0.000000071901 -310.609603938255 -0.000000136955 -310.609603947020 -0.000000008765 -310.609603950685 -0.000000003664 -310.609603950853 -0.000000000169 -310.609603950868 -0.000000000015 -310.609603951 9 3.089701354501e+02 -1.354395885757e+03 4.191333148271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10949480. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -18.784146 -9.951374 -9.943728 -9.904546 -9.875273 -9.874836 -9.874810 -0.958839 -0.728594 -0.660976 -0.632613 -0.604985 -0.536742 -0.487695 -0.424896 -0.422901 -0.405140 -0.378084 -0.370949 -0.355902 -0.350541 -0.328115 -0.297889 -0.293470 -0.285538 -0.270301 -0.269915 -0.188043 0.000965 0.049033 0.096416 0.116468 0.120117 0.123551 0.138234 0.143230 0.149343 0.169562 0.173053 0.174010 0.192248 0.193667 0.200087 0.214081 0.226255 0.229068 0.242715 0.244543 0.275716 0.301020 0.307571 0.315652 0.319883 0.338315 0.344240 0.373046 0.401205 0.405296 0.465215 0.472823 0.482208 0.488998 0.499336 0.565449 0.621958 0.706875 0.755315 0.790003 0.853419 0.878605 0.945326 0.955579 0.999091 1.045355 1.049463 1.058003 1.070517 1.088814 1.102994 1.123774 1.145461 1.196275 1.227577 1.235895 1.293917 1.404799 1.774042 22.387682 22.517180 22.581155 22.629991 22.678577 22.695008 41.561538 29.116554 15.958207 15.958396 15.958751 15.955768 15.957011 15.957536 2.536501 1.483357 1.567707 1.592865 1.349449 1.414511 1.587765 1.140619 1.312633 1.161499 1.118717 1.174938 1.046520 1.046192 1.011791 1.209187 1.492386 1.264410 1.878341 1.648984 1.584475 1.617905 1.788490 1.179577 1.002908 1.179386 0.972798 1.383545 1.325943 1.186155 1.020515 1.089471 1.138650 1.092170 1.266872 0.968687 1.480444 1.310112 1.070926 1.232674 1.253291 1.239125 1.532594 1.568301 2.019702 1.411202 2.047340 0.897391 1.695046 2.046131 2.507953 2.357474 1.495346 1.765615 2.007531 1.650650 2.380984 2.549336 2.198843 2.624721 2.765788 2.978408 3.018066 3.095257 3.154500 2.705628 2.512404 2.917778 2.687070 2.606766 2.685309 2.589932 2.619983 2.568560 2.682083 2.806455 2.540734 2.676455 3.093108 5.404808 57.401086 57.390778 57.403937 57.397159 57.392199 57.386788 105.842454 3.089701354501D+02 PT519.900S 2017-07-17T16:47:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.272733 -0.172318 -0.705125 -0.723204 0.486932 -0.734917 -0.548830 0.213667 0.232863 0.225977 0.213153 0.221295 0.228070 0.217546 0.217927 0.235574 0.233077 0.217215 0.213832 0.00000 -9.87484 -9.87481 -0.95884 -0.72859 -0.66098 -0.63261 -0.60499 -0.53674 -0.48769 -0.42490 -0.42290 -0.40514 -0.37808 -0.37095 -0.35590 -0.35054 -0.32812 -0.29789 -0.29347 -0.28554 -0.27030 -0.26992 -0.18804 0.00096 0.04903 0.09642 0.11647 0.12012 0.12355 0.13823 0.14323 0.14934 0.16956 0.17305 0.17401 0.19225 0.19367 0.20009 0.21408 0.22626 0.22907 0.24272 0.24454 0.27572 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13233 0.85937 0.94418 0.90567 1.01736 1.15583 1.25649 0.19976 0.36830 0.44543 1.17433 0.81411 0.72712 0.59388 0.84689 0.90042 0.87293 0.07378 0.11251 0.06433 1.17427 0.81435 0.72633 0.68958 0.90937 0.92793 0.86279 0.21033 0.24359 0.13729 1.17427 0.81435 0.72635 0.68952 0.91229 0.88165 0.90623 0.21405 0.16447 0.21248 1.17459 0.81401 0.78213 0.27640 0.90053 0.79851 0.78427 -0.15002 -0.00925 0.14069 1.17429 0.81437 0.73584 0.59760 0.92383 0.89185 0.84701 0.21455 0.22747 0.32452 1.17435 0.81432 0.74795 0.68669 0.69659 0.97204 0.96551 0.06036 0.22161 0.19905 0.51609 0.27584 0.50880 0.25898 0.51106 0.26986 0.51125 0.27850 0.51126 0.27856 0.50881 0.25894 0.51105 0.26988 0.51221 0.26488 0.51055 0.26585 0.51377 0.24786 0.51103 0.26789 0.51100 0.26790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.284726 -0.180306 -0.695813 -0.695651 0.488135 -0.751331 -0.538473 0.208063 0.232219 0.219081 0.210247 0.210179 0.232248 0.219070 0.222909 0.223604 0.238376 0.221073 0.221095 0.00000 3.74259347e-01 1.99657299e-02 -7.76221193e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9513 0.0507 -0.0197 0.9528 -38.0711 -45.3507 -46.1728 -1.9550 -1.2561 0.8168 5.1271 -2.1525 -2.9746 -1.9550 -1.2561 0.8168 22.2080 12.2102 -18.8962 4.4274 0.2287 -7.1348 3.1630 4.1471 -4.8664 0.5698 -676.8384 -268.6379 -253.0366 -13.9835 4.1860 -15.4269 1.9866 3.6246 -11.7733 -161.5012 -163.6849 -82.4109 1.0085 1.0126 -5.5498 0 -310.609604 9.577E-9 4.441E-5 3.8118755,-1.6003216,-2.2115539,-1.4534665,-0.9338862,0.6072612 C01 [X(C6H12O1)] 0.3742593 0.0199657 -0.0077622 @ 0.000005492 0.000032554 -0.000179926 0.000022869 0.000022741 -0.000000542 -0.000023478 -0.000002904 -0.000012778 -0.000025804 -0.000002539 0.000009400 -0.000016786 0.000033966 0.000187615 0.000028613 -0.000032325 0.000013699 0.000026001 -0.000016662 0.000020653 -0.000005620 -0.000016500 -0.000010669 -0.000015354 0.000034981 0.000003700 -0.000023895 -0.000016308 0.000016916 0.000042398 -0.000001029 0.000001221 0.000047121 0.000000146 -0.000006191 -0.000010028 0.000024007 0.000029276 -0.000013919 -0.000000975 -0.000028343 -0.000071664 0.000039854 -0.000030558 0.000008666 -0.000018224 -0.000031770 0.000043354 0.000002718 0.000067825 0.000030705 -0.000043264 -0.000064713 -0.000048671 -0.000040237 0.000015185 88.06360000000001 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000142883 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18615.inp" -scrdir="/scratch/" chk=000142883-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 000142883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000247 0.000067 0.008513 0.003713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.849038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 315.6828416224 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.405511 0.000000 2.942618 1.551975 0.000000 2.940989 1.551863 2.556962 0.000000 1.407118 1.522724 2.535954 2.536031 0.000000 2.452915 2.560818 3.613747 3.614135 1.362608 0.000000 1.462880 3.773760 4.298392 4.301435 2.452254 2.860192 0.000000 3.327702 1.106998 2.173734 2.173727 2.120759 2.618648 4.562863 0.000000 2.647877 2.194540 1.104016 2.822370 2.807363 4.046899 3.941390 3.094366 0.000000 3.314506 2.207190 1.105091 3.525460 2.789499 3.565449 4.462187 2.519239 1.789365 0.000000 3.951611 2.196287 1.105795 2.787451 3.494560 4.526422 5.352976 2.524144 1.792402 1.792155 0.000000 3.950834 2.196409 2.788324 1.105770 3.494715 4.526534 5.355765 2.523870 3.158501 3.800061 2.561462 0.000000 2.646923 2.194827 2.822455 1.103983 2.808246 4.048074 3.945772 3.094610 2.638755 3.843064 3.157107 1.792376 0.000000 3.311303 2.206868 3.525359 1.105097 2.789040 3.565592 4.466406 2.519291 3.842610 4.383045 3.799476 1.791832 1.789247 0.000000 2.776894 3.567577 4.518529 4.517781 2.167299 1.093617 2.586560 3.711390 4.794353 4.393724 5.501366 5.500581 4.794535 4.391776 0.000000 3.425993 2.790027 3.885538 3.886134 2.124898 1.092548 3.952427 2.386437 4.560377 3.754935 4.627744 4.627829 4.561580 3.755666 1.864414 0.000000 2.051870 4.453274 4.770062 4.776027 3.333719 3.931638 1.100348 5.368652 4.172281 5.015673 5.776349 5.781802 4.180195 5.024589 3.681183 5.019666 0.000000 2.128474 4.160237 4.997377 4.514541 2.770950 2.851149 1.107822 4.819299 4.770903 5.222211 6.011686 5.616247 4.246243 4.403547 2.378058 3.888756 1.809224 0.000000 2.128756 4.153458 4.505848 4.994522 2.764665 2.843486 1.107815 4.811126 4.238511 4.393100 5.607695 6.008296 4.771239 5.220138 2.373735 3.879992 1.808840 1.805942 0.000000 C6H12O 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 88.06360000000001 AuxInfo=1/0/N:3,4,6,7,2,5,1/E:(1,2)/CRV:3.3,6.3/rA:19OCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s1;s2;s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 3.6982662 1.7335280 1.6123136 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= 2211 NPrTT= 10914 LenC2= 2182 LenP2D= 8057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.23D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.420660142061 -310.482943582325 -0.062283440264 -310.600782825560 -0.117839243234 -310.602050228101 -0.001267402541 -310.609290775062 -0.007240546961 -310.609653732531 -0.000362957469 -310.609665619866 -0.000011887335 -310.609667008568 -0.000001388702 -310.609604513437 0.000062495131 -310.609604664971 -0.000000151535 -310.609604646798 0.000000018174 -310.609604671013 -0.000000024215 -310.609604671802 -0.000000000789 -310.609604671883 -0.000000000081 -310.609604671890 -0.000000000007 -310.609604671889 0.000000000001 -310.609604672 16 3.089700528800e+02 -1.354395645707e+03 4.191331465329e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10949640. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10947973. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 1.01D+02 7.05D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 1.22D+01 8.63D-01. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 2.63D-02 2.54D-02. 56 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 3.76D-06 3.43D-04. 21 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 1.47D-10 1.83D-06. 2 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 5.53D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 250 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.151 -3.511 74.263 0.001 0.033 56.028 110.105 -12.344 137.582 -0.017 0.150 80.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT349.200S 2017-07-17T16:49:19.000+02:00 -18.78415 -9.95138 -9.94373 -9.90455 -9.87529 -9.87484 -9.87482 -0.95884 -0.72860 -0.66098 -0.63262 -0.60499 -0.53675 -0.48770 -0.42490 -0.42290 -0.40514 -0.37809 -0.37095 -0.35590 -0.35054 -0.32812 -0.29789 -0.29347 -0.28554 -0.27030 -0.26991 -0.18805 0.00096 0.04903 0.09641 0.11646 0.12011 0.12355 0.13824 0.14323 0.14934 0.16955 0.17304 0.17400 0.19224 0.19366 0.20009 0.21408 0.22625 0.22906 0.24269 0.24453 0.27569 0.30099 0.30757 0.31564 0.31985 0.33831 0.34424 0.37303 0.40118 0.40529 0.46520 0.47293 0.48217 0.48900 0.49935 0.56546 0.62197 0.70688 0.75532 0.78999 0.85343 0.87859 0.94531 0.95558 0.99910 1.04536 1.04946 1.05799 1.07051 1.08881 1.10299 1.12377 1.14547 1.19626 1.22757 1.23589 1.29390 1.40480 1.77407 22.38768 22.51717 22.58115 22.62999 22.67857 22.69500 41.56153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.284781 -0.180356 -0.695779 -0.695800 0.488280 -0.751452 -0.538467 0.208071 0.232203 0.219079 0.210246 0.210224 0.232294 0.219099 0.222958 0.223619 0.238375 0.221074 0.221111 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.284781 0.027715 -0.034251 -0.034183 0.488280 -0.304874 0.142094 0.00000 -3.74105282e-01 2.30821512e-02 2.56404729e-03 7.61512217e+01 -3.51131078e+00 7.42629419e+01 9.03636760e-04 3.30857026e-02 5.60275087e+01 -15.6339 -13.5883 -0.0007 -0.0004 0.0001 13.5320 65.4322 113.3615 197.6784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2859 113.3449 197.6775 206.6888 236.8384 249.8613 252.9533 319.5792 332.2767 468.3335 570.9149 643.1520 699.9358 735.8166 845.0098 853.5195 918.7383 926.4184 955.9113 1010.9116 1084.1376 1113.9299 1115.7904 1157.4313 1169.6168 1284.2935 1296.4906 1303.1713 1370.7795 1388.6174 1410.4167 1443.1044 1460.5954 1462.8584 1473.2075 1475.9271 1477.7499 1492.8049 1641.2417 2956.7001 2979.8822 2982.2448 3005.5229 3042.7068 3074.3953 3078.5788 3087.8080 3094.6314 3119.9210 3125.1743 3226.9263 2.8229 2.9556 2.2999 1.0403 1.1059 1.1731 2.6974 2.4105 2.6604 2.4790 2.5973 2.8311 1.2146 3.2373 1.3765 2.4991 1.1644 1.9604 1.4751 2.4396 1.9467 1.5372 1.8338 1.4725 1.9122 3.5613 1.3533 1.3286 1.1960 1.2025 1.2274 1.1518 1.0501 1.0450 1.0502 1.0498 1.0491 1.0624 5.4752 1.0324 1.0347 1.0355 1.0842 1.1034 1.1005 1.0997 1.1006 1.0996 1.0998 1.0620 1.1139 0.0071 0.0224 0.0530 0.0262 0.0365 0.0431 0.1017 0.1450 0.1731 0.3204 0.4988 0.6900 0.3506 1.0327 0.5791 1.0727 0.5791 0.9913 0.7942 1.4689 1.3481 1.1238 1.3452 1.1623 1.5412 3.4609 1.3403 1.3294 1.3241 1.3662 1.4385 1.4133 1.3199 1.3176 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