Gaussian 09 GINC-KIMIK2068 CBGUSER 000228604 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.07430000000001 0 1 AuxInfo=1/0/N:8,6,7,2,3,4,5,1/CRV:1.3,6.3,7.3,8.1/rA:20O1CCC3C3CCC3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s4;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12869.inp" -scrdir="/scratch/" chk=000228604.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 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 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 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 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 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 5 3 4 9 10 5 11 12 6 8 7 13 14 15 16 17 18 19 20 1.2097 1.5327 1.5088 1.1115 1.11 1.5148 1.1104 1.1087 1.4968 1.3354 1.5046 1.0976 1.0997 1.0978 1.0983 1.0956 1.1008 1.078 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 9 2 2 2 5 5 11 2 2 6 1 1 3 4 4 4 13 13 14 5 5 5 16 16 17 4 4 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 8 8 3 7 7 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 110.8915 109.6262 109.8009 111.2406 110.637 104.4562 111.9078 110.0502 109.9527 108.8888 110.6746 105.1438 115.5211 121.8887 122.5895 123.0916 121.7768 115.1305 112.5947 110.7611 111.7255 107.0168 107.3056 107.1494 111.1383 112.7844 110.9486 107.4086 106.7146 107.5625 123.5924 123.6566 112.7502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 10 10 10 3 3 9 9 10 10 2 2 11 11 12 12 2 2 2 8 8 8 2 2 6 6 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 7 7 7 7 7 7 5 11 12 5 11 12 5 11 12 6 8 6 8 6 8 1 7 1 7 1 7 13 14 15 13 14 15 19 20 19 20 16 17 18 16 17 18 173.8525 52.64 -62.723 50.6358 -70.5768 174.0603 -63.5742 175.2132 59.8503 -94.1708 86.1275 28.1108 -151.5909 143.7425 -35.9592 -14.1523 166.2197 107.7291 -71.8989 -137.1687 43.2033 169.3 -70.9147 48.4591 -11.0006 108.7847 -131.8415 0.2698 179.9121 -179.4106 0.2316 106.3194 -132.9956 -12.2482 -74.0472 46.6378 167.3852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2536 LenP2D= 9137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.43D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00134 0.00352 0.00604 0.00711 0.01541 0.02703 0.02914 0.03119 0.03877 0.04284 0.05240 0.05456 0.07070 0.07151 0.07252 0.07402 0.09377 0.09736 0.12887 0.13271 0.14963 0.15716 0.15970 0.16002 0.16010 0.16037 0.16146 0.16424 0.21098 0.22431 0.24162 0.24851 0.24982 0.25089 0.29319 0.31109 0.31850 0.32354 0.32491 0.32583 0.32624 0.32729 0.33492 0.33753 0.33878 0.33912 0.34011 0.34127 0.34712 0.36237 0.37806 0.59224 0.86956 RFO step: Lambda=-1.61605562D-08. 1 2 3 0.00179440 0.00000255 0.00000000 0.00000147 0.00000005 0.00000005 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 A31 A32 A33 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 2.38050 2.92408 2.87909 2.09376 2.08823 2.89485 2.09938 2.09537 2.87295 2.57038 2.88378 2.08473 2.09349 2.09381 2.09362 2.08837 2.08109 2.07237 2.07198 1.97576 1.88512 1.89798 1.92522 1.92187 1.85344 1.98312 1.93217 1.93506 1.86453 1.90357 1.83852 2.03801 2.12043 2.12461 2.13010 2.12206 2.03102 1.94763 1.93265 1.94992 1.88883 1.87908 1.86224 1.90613 1.94723 1.92645 1.86833 1.89175 1.92218 2.12095 2.12535 2.03687 3.09228 0.99423 -1.03971 0.95532 -1.14273 3.10651 -1.04895 3.13619 1.10225 -1.14959 2.00885 0.96489 -2.15985 3.00494 -0.11980 -0.21579 2.91995 1.92007 -1.22737 -2.38411 0.75163 -3.06831 -0.96304 1.11015 0.05639 2.16166 -2.04834 -0.00576 3.12934 -3.12967 0.00544 1.77413 -2.44718 -0.30398 -1.36164 0.70023 2.84343 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00008 -0.00003 0.00003 -0.00013 -0.00005 0.00006 0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00003 -0.00017 0.00008 0.00010 -0.00005 0.00005 0.00017 -0.00034 0.00030 -0.00005 -0.00012 0.00010 0.00002 -0.00012 0.00006 -0.00018 0.00012 -0.00002 -0.00011 0.00028 -0.00006 -0.00010 0.00000 0.00009 0.00024 -0.00010 -0.00001 -0.00015 -0.00008 0.00004 0.00001 -0.00005 0.00043 -0.00012 0.00014 0.00030 -0.00025 0.00001 0.00043 -0.00012 0.00014 -0.00123 -0.00122 -0.00113 -0.00112 -0.00108 -0.00106 0.00208 0.00203 0.00254 0.00249 0.00253 0.00248 -0.00048 -0.00065 -0.00054 -0.00049 -0.00066 -0.00055 0.00007 0.00023 0.00008 0.00024 -0.00081 -0.00062 -0.00062 -0.00076 -0.00057 -0.00057 0.00001 0.00002 -0.00004 0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00007 0.00009 -0.00005 0.00003 -0.00006 0.00004 0.00008 0.00006 0.00010 -0.00022 -0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00007 -0.00012 -0.00001 0.00007 -0.00003 -0.00003 0.00007 -0.00002 0.00005 -0.00008 0.00002 0.00002 0.00002 -0.00003 0.00038 0.00017 0.00016 0.00044 0.00023 0.00022 0.00044 0.00022 0.00021 0.00030 0.00044 0.00030 0.00045 0.00021 0.00036 0.00168 0.00152 0.00187 0.00171 0.00175 0.00159 -0.00067 -0.00063 -0.00069 -0.00082 -0.00077 -0.00084 0.00015 -0.00020 0.00030 -0.00004 -0.00112 -0.00104 -0.00098 -0.00096 -0.00088 -0.00083 0.00002 0.00006 -0.00012 0.00002 -0.00001 -0.00015 -0.00006 0.00009 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00007 0.00010 -0.00009 0.00003 0.00013 -0.00011 0.00008 0.00025 -0.00029 0.00041 -0.00027 -0.00018 0.00006 0.00004 -0.00010 0.00005 -0.00015 0.00010 0.00000 -0.00004 0.00016 -0.00007 -0.00002 -0.00003 0.00006 0.00030 -0.00012 0.00004 -0.00023 -0.00005 0.00006 0.00003 -0.00008 0.00081 0.00005 0.00030 0.00075 -0.00002 0.00023 0.00086 0.00010 0.00035 -0.00094 -0.00077 -0.00083 -0.00067 -0.00087 -0.00070 0.00375 0.00354 0.00441 0.00420 0.00428 0.00407 -0.00115 -0.00127 -0.00123 -0.00131 -0.00143 -0.00139 0.00022 0.00003 0.00039 0.00020 -0.00193 -0.00166 -0.00161 -0.00172 -0.00145 -0.00140 2.38052 2.92414 2.87897 2.09378 2.08822 2.89471 2.09932 2.09547 2.87295 2.57042 2.88381 2.08475 2.09352 2.09380 2.09363 2.08835 2.08113 2.07239 2.07200 1.97569 1.88522 1.89790 1.92525 1.92200 1.85333 1.98321 1.93242 1.93477 1.86494 1.90330 1.83834 2.03807 2.12047 2.12451 2.13014 2.12190 2.03112 1.94763 1.93261 1.95009 1.88876 1.87905 1.86221 1.90618 1.94754 1.92633 1.86837 1.89152 1.92213 2.12101 2.12538 2.03678 3.09309 0.99428 -1.03942 0.95606 -1.14275 3.10674 -1.04808 3.13629 1.10259 -1.15053 2.00808 0.96406 -2.16052 3.00407 -0.12051 -0.21204 2.92350 1.92449 -1.22317 -2.37983 0.75570 -3.06946 -0.96431 1.10892 0.05508 2.16023 -2.04973 -0.00554 3.12938 -3.12928 0.00564 1.77220 -2.44884 -0.30559 -1.36337 0.69878 2.84203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000007 0.007996 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295728e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 5 3 4 9 10 5 11 12 6 8 7 13 14 15 16 17 18 19 20 1.2597 1.5474 1.5235 1.108 1.105 1.5319 1.1109 1.1088 1.5203 1.3602 1.526 1.1032 1.1078 1.108 1.1079 1.1051 1.1013 1.0967 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 9 2 2 2 5 5 11 2 2 6 1 1 3 4 4 4 13 13 14 5 5 5 16 16 17 4 4 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 8 8 3 7 7 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 113.2027 108.0093 108.7464 110.307 110.115 106.194 113.6247 110.705 110.8705 106.8297 109.0667 105.3394 116.7695 121.4918 121.7314 122.0455 121.5848 116.3688 111.591 110.7329 111.7224 108.2221 107.6631 106.6986 109.213 111.5683 110.3775 107.0472 108.3894 110.133 121.5218 121.7735 116.7038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4 4 4 9 9 9 10 10 10 3 3 9 9 10 10 2 2 11 11 12 12 2 2 2 8 8 8 2 2 6 6 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 7 7 7 7 7 5 11 12 5 11 12 5 11 12 6 8 6 8 6 8 1 7 1 7 1 7 13 14 15 13 14 15 19 20 19 20 16 17 18 16 17 177.1744 56.9654 -59.5711 54.7356 -65.4735 177.99 -60.1003 179.6906 63.1541 -65.8669 115.0986 55.2842 -123.7504 172.1703 -6.8642 -12.3639 167.301 110.0121 -70.323 -136.5995 43.0654 -175.801 -55.1782 63.6067 3.231 123.8539 -117.3612 -0.3302 179.2982 -179.3167 0.3116 101.6501 -140.213 -17.4167 -78.0165 40.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 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-0.39933 1.20016 -0.22667 0.38963 0.81790 -0.70977 0.32711 -1.22356 0.67008 0.62884 0.04136 -0.20354 -0.49051 -0.58332 0.35285 0.25338 0.46483 -0.61708 1.03543 0.46750 0.28296 -0.52660 -1.12697 -2.69246 -0.07601 0.30571 0.20660 0.63365 -0.24816 -0.49931 0.55008 -0.82504 0.09937 -0.11055 -0.37440 0.13509 0.05810 -0.28039 0.30701 0.79386 2.26377 -2.14277 -2.20483 1.11967 0.47175 -0.24749 -0.04448 0.06776 0.09374 0.01035 -0.05148 0.03977 0.06011 -0.01131 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13246 0.85922 0.97586 0.84148 1.34706 0.99327 1.06270 0.42372 0.30154 0.23920 1.17424 0.81420 0.72128 0.69221 0.86191 0.90411 0.91944 0.06544 0.17972 0.20433 1.17426 0.81414 0.72985 0.62600 0.86727 0.90605 0.91256 0.07839 0.19979 0.20682 1.17446 0.81403 0.76186 0.32597 0.87913 0.81285 0.86966 -0.14962 -0.01489 -0.02653 1.17461 0.81393 0.79700 0.30737 0.94231 0.71595 0.81562 0.04558 0.10063 0.05013 1.17419 0.81427 0.72633 0.72737 0.92049 0.90534 0.91600 0.22363 0.19323 0.23286 1.17418 0.81425 0.72892 0.70498 0.90958 0.92111 0.92279 0.19433 0.21031 0.21516 1.17435 0.81420 0.74729 0.59710 0.91456 0.85390 0.88863 0.27422 0.30465 0.19154 0.50796 0.25801 0.51042 0.25889 0.50637 0.25081 0.50824 0.24502 0.51307 0.25704 0.51017 0.25343 0.51288 0.26767 0.50608 0.25138 0.50976 0.25284 0.50661 0.23872 0.52225 0.25103 0.52169 0.25134 -0.3377 1.7183 -1.9657 2.6325 -50.6191 -49.4246 -51.2956 2.0810 -6.5189 2.7010 -0.1727 1.0218 -0.8492 2.0810 -6.5189 2.7010 5.4894 -18.3121 -7.7848 4.3888 6.1063 -15.3906 -4.2324 -7.8003 -3.0936 1.8062 -1411.2707 -180.7469 -259.6376 -6.1912 -0.7741 -2.5365 -6.4455 4.1880 -1.2132 -283.0758 -292.4300 -75.9172 8.7358 4.0668 6.5081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,6,7,2,3,4,5,1/CRV:1.3,6.3,7.3,8.1/rA:20O1CCC3C3CCC3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s4;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.854325 0.000000 2.445681 1.547357 0.000000 4.360484 1.523547 2.563811 0.000000 1.259708 2.576982 1.531891 3.934788 0.000000 5.093544 2.592101 3.198008 1.520299 4.587779 0.000000 2.435024 3.958355 2.598469 5.156237 1.526031 5.686725 0.000000 5.304775 2.517213 3.585251 1.360189 4.908684 2.517259 6.071057 0.000000 2.651346 1.107972 2.163798 2.172664 2.764324 2.835198 4.254937 3.259025 0.000000 2.879339 1.105044 2.171288 2.168019 2.816531 3.522669 4.169650 2.620258 1.769646 0.000000 3.067264 2.200919 1.110942 2.812083 2.136901 2.872979 2.903208 4.009192 2.547894 3.101296 0.000000 3.229688 2.201431 1.108824 2.833681 2.164703 3.580129 2.736542 3.539838 3.096238 2.543197 1.765053 0.000000 6.165459 3.537042 4.202958 2.182355 5.643683 1.103190 6.700100 2.645589 3.828988 4.337128 3.888343 4.422352 0.000000 5.010660 2.840324 3.554967 2.175102 4.718977 1.107828 5.917500 3.263881 2.633178 3.810210 3.154014 4.204952 1.791270 0.000000 5.051495 2.917453 2.947549 2.187661 4.333322 1.107997 5.194495 3.239203 3.249087 3.933031 2.317123 3.233925 1.785062 1.777734 0.000000 3.033813 4.289587 2.998676 5.419038 2.160774 6.137429 1.107895 6.125510 4.790750 4.284925 3.520507 2.755429 7.082470 6.519496 5.680268 0.000000 3.259073 4.273270 2.758394 5.244014 2.188598 5.517833 1.105116 6.225942 4.607921 4.702827 2.666759 2.796777 6.482876 5.795047 4.835950 1.779486 0.000000 2.589294 4.745210 3.516497 6.049930 2.170694 6.548787 1.101265 7.007401 4.847004 4.906499 3.765791 3.800700 7.599868 6.645178 6.081443 1.791653 1.808830 0.000000 5.248071 2.753622 3.828648 2.147671 4.950682 3.526082 6.095943 1.096650 3.552780 2.391953 4.501878 3.679899 3.740719 4.193558 4.183908 6.000169 6.411154 7.000684 0.000000 6.357187 3.528442 4.510022 2.150094 5.910776 2.760819 7.016250 1.096445 4.190999 3.714645 4.772041 4.394852 2.424492 3.563181 3.506559 7.066111 7.067203 7.984490 1.866953 0.000000 4.3061858 0.8696446 0.8382223 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2527 LenP2D= 9106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.22D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.419365369219 -348.508268302973 -0.088902933754 -348.603143754420 -0.094875451447 -348.133525700671 0.469618053749 -348.617970588199 -0.484444887527 -348.666271091522 -0.048300503323 -348.666670901025 -0.000399809503 -348.666713810094 -0.000042909069 -348.666717834528 -0.000004024434 -348.666760219230 -0.000042384702 -348.666760222125 -0.000000002896 -348.666760261943 -0.000000039818 -348.666760273411 -0.000000011469 -348.666760276881 -0.000000003470 -348.666760276952 -0.000000000071 -348.666760276964 -0.000000000011 -348.666760277 16 3.473196930515e+02 -1.530763716289e+03 4.752228827967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911783. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32849990e-01 6.76016960e-01 -7.73352254e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012827745 -0.040015016 0.063094341 0.000296500 -0.010197325 0.007082039 -0.007162737 -0.000298808 -0.002038758 0.006573271 0.001814165 0.013906140 -0.008939621 0.037117992 -0.055031823 -0.007848036 0.006260674 0.002457826 0.017573315 0.003586692 -0.002672880 -0.010046247 -0.006363417 -0.016312939 -0.000264588 0.002322057 -0.003479954 0.000803234 0.002949327 -0.002156369 0.001583284 0.000531508 0.000302971 0.001987107 0.000639212 0.000706914 -0.003797399 0.001001440 -0.002460907 0.000659262 -0.001854811 0.005340834 0.004658868 0.004250673 0.002154220 -0.002401109 -0.002858795 -0.005317820 -0.004256720 0.005436173 -0.002767467 0.000582160 -0.001344275 0.002534409 0.009474416 -0.010424997 -0.005101241 -0.012302705 0.007447530 -0.000239537 0.063094341 0.014259922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -348.674994799341 -348.675006178159 -0.000011378818 -348.675006235834 -0.000000057676 -348.675006241899 -0.000000006065 -348.675006279200 -0.000000037301 -348.675006279926 -0.000000000726 -348.675006280079 -0.000000000153 -348.675006280088 -0.000000000009 -348.675006280091 -0.000000000003 -348.675006280 9 3.468372843234e+02 -1.519569718520e+03 4.699250217406e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15910813. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.757450 -9.993757 -9.912592 -9.911646 -9.903561 -9.897620 -9.891287 -9.882640 -0.952868 -0.742176 -0.700905 -0.662949 -0.617723 -0.581611 -0.474019 -0.470741 -0.428662 -0.419879 -0.400668 -0.391236 -0.380935 -0.367004 -0.363226 -0.340922 -0.324894 -0.320339 -0.311986 -0.296331 -0.292202 -0.216234 -0.200002 -0.064603 -0.015905 0.076817 0.083079 0.109306 0.113646 0.129043 0.131552 0.135231 0.149721 0.150288 0.155996 0.168411 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.13256 0.85915 0.97820 0.86831 1.34396 1.01980 0.99933 0.43812 0.27621 0.29753 1.17426 0.81420 0.72326 0.68346 0.85286 0.89278 0.93004 0.07452 0.14703 0.23543 1.17428 0.81417 0.72778 0.63907 0.85865 0.90071 0.91551 0.07398 0.17524 0.22574 1.17451 0.81409 0.76149 0.34564 0.88150 0.84072 0.81123 -0.13320 -0.09334 0.04038 1.17472 0.81394 0.79717 0.34482 0.92776 0.76476 0.72972 0.05038 0.06191 0.09750 1.17422 0.81432 0.72399 0.73777 0.92268 0.89102 0.91106 0.24061 0.18021 0.22483 1.17421 0.81428 0.72771 0.71421 0.90417 0.91178 0.91829 0.18973 0.19579 0.21796 1.17442 0.81422 0.74816 0.62045 0.90989 0.87616 0.83412 0.24638 0.28460 0.24052 0.50780 0.26358 0.51231 0.26001 0.50694 0.25383 0.50780 0.24689 0.51039 0.25951 0.50762 0.26650 0.50929 0.27119 0.50193 0.25708 0.50647 0.26287 0.50538 0.23792 0.51380 0.26136 0.51373 0.26622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.213163 -0.527841 -0.505126 0.556976 0.237306 -0.820695 -0.768136 -0.748917 0.228621 0.227687 0.239232 0.245313 0.230103 0.225881 0.219516 0.240986 0.230654 0.256704 0.224842 0.220057 0.00000 -1.19122798e-01 1.02234102e+00 -6.36987815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3028 2.5985 -1.6191 3.0766 -50.7976 -50.5913 -50.9179 3.9071 -5.1658 3.2577 -0.0287 0.1776 -0.1490 3.9071 -5.1658 3.2577 6.4155 -9.2976 -0.7346 -0.1062 13.3532 -13.3276 1.6719 -3.8976 -4.3132 1.6788 -1456.9310 -252.0641 -188.9319 -3.5078 -4.6693 -2.6677 -0.7439 -10.9984 -2.6689 -312.9019 -293.0505 -76.9992 16.3072 0.9234 3.0079 0 -348.6750063 1.651E-9 1.298E-5 -0.0213017,0.1320587,-0.110757,2.9048259,-3.8406138,2.4219835 C01 [X(C7H12O1)] -0.1191228 1.022341 -0.6369878 @ -0.000002215 0.000005443 -0.000015965 -0.000017408 0.000021591 -0.000031797 -0.000000681 0.000011071 0.000035726 0.000030402 0.000003137 0.000011251 0.000002813 -0.000026393 0.000012900 -0.000002735 0.000000794 -0.000025647 -0.000022150 0.000024629 0.000004999 0.000004662 -0.000001698 0.000025243 -0.000003656 -0.000006843 0.000010623 0.000004279 -0.000002275 0.000013567 -0.000002934 0.000004870 -0.000018186 0.000006804 -0.000006209 -0.000007784 -0.000003970 0.000003430 -0.000008909 -0.000010403 0.000003153 0.000007922 0.000005883 -0.000001630 0.000002582 0.000012804 -0.000011198 0.000002625 0.000005674 -0.000000355 -0.000006563 0.000008243 0.000003734 0.000002708 -0.000006746 -0.000015000 -0.000005830 -0.000008666 -0.000010250 -0.000009466 100.07430000000001 AuxInfo=1/0/N:8,6,7,2,3,4,5,1/CRV:1.3,6.3,7.3,8.1/rA:20O1CCC3C3CCC3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s4;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000228604 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,6,7,2,3,4,5,1/CRV:1.3,6.3,7.3,8.1/rA:20O1CCC3C3CCC3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s4;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24528.inp" -scrdir="/scratch/" chk=000228604-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 000228604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 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 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 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 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| 0.000077 0.000027 0.049728 0.016867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 354.1324052536 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,6,7,2,3,4,5,1/CRV:1.3,6.3,7.3,8.1/rA:20O1CCC3C3CCC3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s4;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.854324 0.000000 2.445681 1.547356 0.000000 4.360483 1.523546 2.563810 0.000000 1.259708 2.576981 1.531891 3.934787 0.000000 5.093544 2.592101 3.198008 1.520300 4.587779 0.000000 2.435024 3.958354 2.598469 5.156236 1.526031 5.686725 0.000000 5.304775 2.517213 3.585250 1.360189 4.908684 2.517260 6.071056 0.000000 2.651346 1.107973 2.163798 2.172664 2.764324 2.835198 4.254937 3.259025 0.000000 2.879339 1.105044 2.171287 2.168018 2.816532 3.522669 4.169650 2.620258 1.769647 0.000000 3.067263 2.200919 1.110942 2.812082 2.136900 2.872979 2.903208 4.009192 2.547894 3.101296 0.000000 3.229687 2.201431 1.108823 2.833681 2.164702 3.580129 2.736541 3.539838 3.096239 2.543197 1.765053 0.000000 6.165459 3.537042 4.202958 2.182355 5.643683 1.103191 6.700100 2.645589 3.828988 4.337128 3.888343 4.422352 0.000000 5.010659 2.840324 3.554967 2.175102 4.718978 1.107827 5.917500 3.263881 2.633178 3.810210 3.154014 4.204952 1.791269 0.000000 5.051495 2.917453 2.947549 2.187661 4.333322 1.107997 5.194495 3.239203 3.249088 3.933031 2.317123 3.233925 1.785062 1.777733 0.000000 3.033813 4.289587 2.998677 5.419038 2.160774 6.137430 1.107895 6.125510 4.790750 4.284925 3.520507 2.755429 7.082471 6.519497 5.680268 0.000000 3.259073 4.273270 2.758395 5.244014 2.188598 5.517833 1.105116 6.225942 4.607922 4.702827 2.666759 2.796777 6.482876 5.795048 4.835951 1.779487 0.000000 2.589294 4.745210 3.516497 6.049929 2.170694 6.548787 1.101264 7.007400 4.847004 4.906500 3.765790 3.800700 7.599868 6.645178 6.081443 1.791654 1.808830 0.000000 5.248071 2.753622 3.828647 2.147671 4.950682 3.526082 6.095943 1.096650 3.552780 2.391953 4.501878 3.679899 3.740719 4.193557 4.183908 6.000169 6.411155 7.000684 0.000000 6.357187 3.528442 4.510022 2.150095 5.910777 2.760819 7.016250 1.096445 4.191000 3.714645 4.772042 4.394853 2.424492 3.563180 3.506559 7.066112 7.067203 7.984490 1.866953 0.000000 C7H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,6,7,2,3,4,5,1/CRV:1.3,6.3,7.3,8.1/rA:20O1CCC3C3CCC3HHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s4;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 4.3061852 0.8696447 0.8382224 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= 2628 NPrTT= 13084 LenC2= 2527 LenP2D= 9106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.22D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.434345501956 -348.516936136786 -0.082590634830 -348.585343610400 -0.068407473614 -348.182316972450 0.403026637950 -348.640864453518 -0.458547481068 -348.671866237979 -0.031001784461 -348.674926059062 -0.003059821084 -348.674973413215 -0.000047354153 -348.674986954614 -0.000013541399 -348.675029780154 -0.000042825541 -348.675029147634 0.000000632520 -348.675029924564 -0.000000776929 -348.675029934129 -0.000000009565 -348.675029938685 -0.000000004555 -348.675029938897 -0.000000000212 -348.675029938918 -0.000000000021 -348.675029938919 0.000000000000 -348.675029939 17 3.468371720574e+02 -1.519569583245e+03 4.699249759948e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15910989. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15908463. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 9.35D+01 4.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 2.82D+01 1.48D+00. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 3.08D-02 2.95D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 1.57D-05 6.34D-04. 25 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 4.54D-10 2.76D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 7.62D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.376 -4.419 72.031 6.687 -2.422 67.739 131.308 -8.332 127.327 23.475 -0.469 124.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT407.400S 2017-12-14T10:02:56.000+01:00 -18.75745 -9.99376 -9.91261 -9.91164 -9.90356 -9.89762 -9.89129 -9.88265 -0.95287 -0.74218 -0.70091 -0.66295 -0.61773 -0.58161 -0.47402 -0.47074 -0.42866 -0.41988 -0.40067 -0.39124 -0.38094 -0.36700 -0.36323 -0.34092 -0.32489 -0.32034 -0.31198 -0.29633 -0.29220 -0.21624 -0.20000 -0.06460 -0.01591 0.07682 0.08308 0.10930 0.11365 0.12904 0.13155 0.13522 0.14973 0.15029 0.15600 0.16842 0.17323 0.18088 0.20384 0.20780 0.22789 0.22994 0.24189 0.25068 0.25482 0.27407 0.28248 0.28798 0.31917 0.33273 0.34384 0.35716 0.37493 0.38119 0.40467 0.42450 0.43883 0.45823 0.46938 0.49933 0.51972 0.52301 0.58837 0.62145 0.65368 0.67248 0.70613 0.76585 0.83876 0.85618 0.88261 0.90736 0.92661 0.96408 0.99589 1.04288 1.05058 1.06489 1.08472 1.10928 1.12260 1.14652 1.20455 1.22824 1.24754 1.29132 1.42060 1.62384 22.37214 22.45283 22.59414 22.61052 22.62894 22.67555 22.70279 41.52042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.213153 -0.527668 -0.505077 0.556723 0.237259 -0.820762 -0.768102 -0.748780 0.228597 0.227658 0.239217 0.245306 0.230120 0.225916 0.219537 0.240983 0.230647 0.256698 0.224829 0.220053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.213153 -0.071414 -0.020555 0.556723 0.237259 -0.145189 -0.039774 -0.303898 0.00000 1.14118296e-01 9.61656469e-01 7.26211044e-01 9.43755792e+01 -4.41946313e+00 7.20309793e+01 6.68682749e+00 -2.42193738e+00 6.77387109e+01 -3.4735 0.0009 0.0010 0.0010 8.5398 12.6601 27.7644 56.4005 69.4387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3316 56.0368 69.4256 92.3760 130.4527 177.5272 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