Gaussian 09 GINC-KIMIK2022 CBGUSER 000074458 EM64L-G09RevD.01 6-Jun-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,8,6,7,3,4,5,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:20OC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s5;s9;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7616.inp" -scrdir="/scratch/" chk=000074458.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 000074458 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 12 12 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 12.0000000 12.0000000 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 0 0 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 R20 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 2 5 3 4 6 11 7 12 9 13 14 8 15 8 16 17 10 18 19 20 1.3611 1.4268 1.3948 1.3948 1.395 1.0858 1.3949 1.0866 1.4927 1.0979 1.0959 1.3948 1.0862 1.395 1.086 1.086 1.3375 1.0869 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 6 2 2 7 1 1 1 9 9 13 3 3 8 4 4 8 6 6 7 5 5 10 9 9 19 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 3 4 4 6 11 11 7 12 12 9 13 14 13 14 14 8 15 15 8 16 16 7 17 17 10 18 18 19 20 20 117.0725 119.9955 119.9993 120.0052 119.9984 122.3631 117.6156 120.0001 120.3332 119.6666 108.7464 111.6585 109.0818 109.2466 108.9443 109.1215 119.9995 120.0347 119.9646 119.9996 120.0058 119.9947 119.9972 120.0064 119.9963 123.9557 117.3867 118.6571 120.3928 121.6572 117.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 2 2 2 1 1 4 4 1 1 3 3 2 2 11 11 2 2 12 12 1 1 13 13 14 14 3 3 15 15 4 4 16 16 5 5 18 18 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 2 2 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 3 4 9 13 14 6 11 6 11 7 12 7 12 8 15 8 15 8 16 8 16 10 18 10 18 10 18 7 17 7 17 6 17 6 17 19 20 19 20 -29.9988 150.0415 -152.3416 -31.7232 88.9618 -179.9558 -1.7393 0.0039 178.2204 179.9616 -0.0325 0.0019 -179.9921 -0.0026 179.5997 -178.3025 1.2999 -0.0091 -179.9801 179.985 0.014 120.1458 -60.1161 -1.9488 177.7892 -121.0713 58.6668 -0.0045 179.9059 -179.6071 0.3033 0.0103 -179.9 179.9814 0.071 179.8779 -0.1739 0.143 -179.9088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 100 120 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= 3240 NPrTT= 16530 LenC2= 3083 LenP2D= 11039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.58D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00791 0.01785 0.02042 0.02145 0.02156 0.02156 0.02157 0.02157 0.02159 0.02174 0.02187 0.02367 0.02939 0.03158 0.06052 0.06747 0.10830 0.13934 0.15099 0.15566 0.15991 0.16000 0.16002 0.16004 0.16006 0.16135 0.19311 0.21549 0.22024 0.22211 0.22736 0.23530 0.27625 0.33056 0.34122 0.34204 0.35191 0.35207 0.35253 0.35270 0.35316 0.35406 0.35466 0.35919 0.38397 0.42254 0.43609 0.46351 0.46436 0.46773 0.49044 0.54813 0.59328 RFO step: Lambda=-3.76984472D-07. 1 2 3 0.00246420 0.00000432 0.00000000 0.00000295 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D34 D35 D36 D37 D38 D39 2.65676 2.79540 2.67909 2.67977 2.67485 2.06746 2.66117 2.06825 2.84415 2.09502 2.10133 2.66725 2.07118 2.67877 2.07075 2.06922 2.56064 2.07537 2.06962 2.07337 2.05004 2.17421 2.01023 2.09875 2.08144 2.11826 2.08347 2.09020 2.07085 2.12214 1.87229 1.92505 1.89624 1.94225 1.93012 1.89746 2.10999 2.07888 2.09432 2.10442 2.08334 2.09543 2.08157 2.10115 2.10046 2.16578 2.01233 2.10477 2.11926 2.12629 2.03763 0.03984 -3.10450 3.05962 -1.10558 0.97261 3.14145 0.00543 0.00273 -3.13329 -3.14099 0.00063 -0.00202 3.13960 -0.00119 -3.14158 3.13494 -0.00545 -0.00027 -3.14146 3.14130 0.00011 2.28983 -0.87805 0.18268 -2.98520 -1.92818 1.18713 -0.00106 -3.14148 3.13932 -0.00110 0.00180 -3.14097 -3.14020 0.00022 3.09827 -0.04576 -0.01572 3.12344 0.00017 -0.00017 -0.00001 0.00003 -0.00007 0.00000 -0.00001 -0.00001 0.00007 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00007 0.00007 -0.00005 -0.00008 0.00013 -0.00005 -0.00003 0.00008 -0.00002 0.00003 0.00002 -0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00000 0.00008 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00004 -0.00015 -0.00060 0.00013 -0.00001 -0.00012 0.00006 0.00004 0.00000 0.00003 0.00009 0.00021 0.00013 0.00004 -0.00004 0.00007 0.00001 -0.00001 0.00005 0.00006 0.00004 -0.00015 0.00007 -0.00020 0.00013 -0.00010 -0.00037 0.00047 -0.00013 0.00004 0.00009 -0.00020 0.00032 0.00027 -0.00012 0.00005 -0.00030 0.00006 -0.00008 0.00002 0.00009 -0.00016 0.00007 -0.00006 0.00003 0.00003 -0.00029 0.00012 0.00017 0.00006 -0.00006 0.00000 -0.00316 -0.00299 0.00218 0.00210 0.00208 -0.00020 -0.00055 -0.00038 -0.00073 0.00010 -0.00021 0.00026 -0.00005 0.00018 0.00006 0.00052 0.00040 0.00007 -0.00027 0.00039 0.00005 -0.00163 -0.00140 -0.00182 -0.00159 -0.00139 -0.00116 0.00015 0.00006 0.00027 0.00018 -0.00027 -0.00019 0.00007 0.00016 -0.00006 0.00019 -0.00030 -0.00005 0.00045 -0.00024 -0.00007 0.00009 -0.00014 -0.00007 -0.00003 -0.00007 0.00028 0.00004 0.00001 -0.00009 0.00003 -0.00007 0.00000 -0.00006 -0.00003 -0.00012 -0.00002 -0.00003 0.00036 -0.00003 -0.00014 0.00017 -0.00018 -0.00038 0.00056 -0.00010 -0.00028 0.00038 0.00031 0.00001 0.00020 -0.00013 0.00000 -0.00036 0.00011 -0.00001 -0.00010 -0.00005 0.00001 0.00005 0.00005 -0.00017 0.00011 -0.00022 -0.00012 0.00033 0.00041 -0.00030 -0.00011 0.00144 0.00128 -0.00033 -0.00029 -0.00061 0.00008 -0.00007 0.00024 0.00010 -0.00003 0.00014 -0.00018 -0.00002 -0.00008 0.00002 0.00006 0.00016 -0.00004 0.00037 -0.00022 0.00019 -0.00179 -0.00237 -0.00191 -0.00250 -0.00136 -0.00195 -0.00014 0.00005 -0.00024 -0.00005 0.00021 0.00001 -0.00021 -0.00040 -0.00116 0.00089 -0.00054 0.00151 0.00030 -0.00084 0.00006 0.00007 -0.00026 -0.00001 0.00001 -0.00007 0.00031 0.00014 0.00022 0.00005 0.00007 -0.00011 0.00007 -0.00005 -0.00005 -0.00006 0.00003 0.00001 0.00020 0.00004 -0.00034 0.00029 -0.00028 -0.00075 0.00103 -0.00023 -0.00023 0.00046 0.00011 0.00033 0.00048 -0.00025 0.00005 -0.00067 0.00018 -0.00009 -0.00009 0.00004 -0.00015 0.00011 0.00000 -0.00014 0.00014 -0.00051 0.00001 0.00049 0.00046 -0.00035 -0.00011 -0.00172 -0.00171 0.00185 0.00180 0.00147 -0.00012 -0.00062 -0.00013 -0.00063 0.00007 -0.00008 0.00007 -0.00007 0.00009 0.00008 0.00058 0.00056 0.00003 0.00009 0.00017 0.00024 -0.00341 -0.00377 -0.00373 -0.00409 -0.00275 -0.00311 0.00001 0.00011 0.00002 0.00013 -0.00007 -0.00017 -0.00013 -0.00024 -0.00123 0.00107 -0.00084 0.00146 2.65706 2.79456 2.67916 2.67985 2.67459 2.06745 2.66118 2.06818 2.84446 2.09516 2.10155 2.66730 2.07125 2.67866 2.07082 2.06917 2.56059 2.07531 2.06965 2.07338 2.05024 2.17425 2.00989 2.09904 2.08116 2.11751 2.08450 2.08997 2.07061 2.12260 1.87240 1.92538 1.89672 1.94200 1.93017 1.89680 2.11016 2.07879 2.09424 2.10446 2.08318 2.09554 2.08157 2.10102 2.10060 2.16527 2.01234 2.10526 2.11973 2.12593 2.03753 0.03812 -3.10621 3.06147 -1.10377 0.97408 3.14132 0.00481 0.00260 -3.13392 -3.14093 0.00055 -0.00194 3.13953 -0.00109 -3.14150 3.13552 -0.00489 -0.00024 -3.14136 3.14147 0.00035 2.28641 -0.88182 0.17895 -2.98929 -1.93093 1.18402 -0.00106 -3.14137 3.13934 -0.00097 0.00173 -3.14114 -3.14033 -0.00002 3.09705 -0.04469 -0.01656 3.12489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000042 0.007495 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.638824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 2 5 3 4 6 11 7 12 9 13 14 8 15 8 16 17 10 18 19 20 1.4059 1.4793 1.4177 1.4181 1.4155 1.0941 1.4082 1.0945 1.5051 1.1086 1.112 1.4114 1.096 1.4175 1.0958 1.095 1.355 1.0982 1.0952 1.0972 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 2 1 1 3 2 2 6 2 2 7 1 1 1 9 9 13 3 3 8 4 4 8 6 6 7 5 5 10 9 9 19 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 3 4 4 6 11 11 7 12 12 9 13 14 13 14 14 8 15 15 8 16 16 7 17 17 10 18 18 19 20 20 117.4586 124.5728 115.1777 120.2493 119.2578 121.3674 119.3741 119.7598 118.6507 121.5895 107.2742 110.2974 108.6468 111.2826 110.5878 108.7167 120.8933 119.1108 119.9958 120.5743 119.3663 120.0593 119.2653 120.3872 120.3475 124.0902 115.2981 120.5945 121.4247 121.8273 116.7478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 D33 D34 D35 D36 D37 D38 5 5 2 2 2 1 1 4 4 1 1 3 3 2 2 11 11 2 2 12 12 1 1 13 13 14 14 3 3 15 15 4 4 16 16 5 5 18 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 2 2 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 3 4 9 13 14 6 11 6 11 7 12 7 12 8 15 8 15 8 16 8 16 10 18 10 18 10 18 7 17 7 17 6 17 6 17 19 20 19 2.2827 -177.8748 175.3031 -63.3448 55.7263 179.9916 0.311 0.1566 -179.524 -179.9656 0.036 -0.1157 179.8859 -0.068 -179.9991 179.619 -0.312 -0.0153 -179.9922 179.983 0.0062 131.1974 -50.3086 10.4668 -171.0391 -110.4765 68.0175 -0.0609 -179.9936 179.8696 -0.0632 0.103 -179.9642 -179.9203 0.0125 177.5178 -2.622 -0.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,3,4,5,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:20OC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s5;s9;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.361145 0.000000 2.386754 1.394834 0.000000 2.386731 1.394756 2.415919 0.000000 1.426751 2.378240 2.783399 3.614481 0.000000 3.658650 2.416023 1.394972 2.789773 4.153202 0.000000 3.658555 2.415904 2.789729 1.394888 4.750326 2.416008 0.000000 4.150898 2.789753 2.416022 2.416098 4.965702 1.394817 1.394988 0.000000 2.373297 3.589160 4.233630 4.589090 1.492667 5.580833 5.854976 6.270909 0.000000 3.441231 4.483039 5.056543 5.373907 2.499410 6.310637 6.567567 6.971832 1.337467 0.000000 2.669590 2.178547 1.085844 3.415042 2.538276 2.128206 3.874634 3.383185 4.021597 4.842447 0.000000 2.635101 2.157937 3.402809 1.086562 3.961185 3.876321 2.150968 3.398516 4.625987 5.374840 4.321970 0.000000 2.096993 2.532957 2.598675 3.733405 1.097937 3.822915 4.668960 4.705075 2.124610 2.602904 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2.167282 3.440154 1.094469 4.035610 3.918140 2.189909 3.455192 4.768522 5.893878 4.351730 0.000000 2.134265 2.790040 2.885597 4.112340 1.108639 4.243769 5.147951 5.211951 2.169230 2.675662 2.381802 4.535175 0.000000 2.115791 2.711389 2.789685 4.029799 1.111977 4.135290 5.046849 5.099852 2.163031 3.195656 2.310232 4.471705 1.804645 0.000000 4.662320 3.434161 2.171249 3.919912 4.961770 1.096022 3.436992 2.177207 6.463109 7.368820 2.485338 5.014089 4.762225 4.656639 0.000000 4.550827 3.434897 3.927045 2.167339 5.869644 3.436234 1.095793 2.183189 6.942454 8.072598 5.020955 2.519018 6.148926 6.049350 4.346536 0.000000 5.330429 3.928163 3.451029 3.445978 6.222702 2.180539 2.185610 1.094986 7.605935 8.665816 4.343934 4.363167 6.241595 6.125387 2.513283 2.519659 0.000000 2.648639 3.985608 4.829244 4.838840 2.209980 6.184487 6.187624 6.771610 1.098240 2.134727 4.694083 4.659480 3.119047 2.625022 6.945694 6.951415 7.857352 0.000000 4.432127 5.773335 6.398849 6.764165 3.524958 7.809646 8.104462 8.572885 2.140805 1.095196 5.992302 6.616934 3.767567 4.121817 8.432732 8.915321 9.660176 2.485069 0.000000 3.931858 5.038323 5.362187 6.203752 2.795377 6.727650 7.406616 7.642861 2.146622 1.097180 4.807160 6.310741 2.485189 3.478748 7.218228 8.319118 8.688038 3.120580 1.866783 0.000000 4.4790627 0.6032172 0.5410694 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= 118 118 118 118 118 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 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= 3240 NPrTT= 16530 LenC2= 3061 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.91D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.388406792005 -423.451715719315 -0.063308927310 -423.546237383918 -0.094521664602 -423.550988681905 -0.004751297988 -423.559192816546 -0.008204134641 -423.559487585086 -0.000294768540 -423.559493431903 -0.000005846817 -423.559499635052 -0.000006203149 -423.559515872339 -0.000016237288 -423.559515914093 -0.000000041754 -423.559516017631 -0.000000103538 -423.559516036720 -0.000000019089 -423.559516040787 -0.000000004067 -423.559516040855 -0.000000000067 -423.559516040872 -0.000000000017 -423.559516040868 0.000000000003 -423.559516041 16 4.220329713640e+02 -1.938636301770e+03 6.167178304545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27400055. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33689745e-01 4.63828273e-01 2.41501800e-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 6 6 1 1 1 1 1 1 1 1 1 1 -0.011065741 -0.034172538 -0.009703532 0.009762499 0.009563184 0.001781277 0.005869270 0.018697925 0.001028344 -0.001192479 -0.018043355 -0.001995234 -0.020003939 0.013064774 0.001583010 0.003754501 0.005959770 0.000839251 0.002974891 -0.006038017 -0.000378620 0.015670303 0.004038644 0.004735854 0.001935917 -0.003075045 -0.009389013 -0.007080585 -0.000070436 0.008527172 -0.005998318 0.002569538 -0.001535886 -0.004939742 -0.004119358 -0.001050063 0.003583863 0.003278476 0.004803099 0.000838478 0.009636817 -0.005547194 0.001845993 0.006208011 0.000348238 0.003097354 -0.005499470 0.001091304 0.006244202 0.001034923 0.001946243 0.000099656 -0.003619996 -0.007790072 -0.007149869 -0.002184145 0.002627692 0.001753745 0.002770297 0.008078128 0.034172538 0.008232036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.571035815159 -423.571080644396 -0.000044829237 -423.571079607916 0.000001036480 -423.571080984896 -0.000001376980 -423.571085129138 -0.000004144241 -423.571085120304 0.000000008834 -423.571085186722 -0.000000066418 -423.571085214378 -0.000000027656 -423.571085217859 -0.000000003481 -423.571085217915 -0.000000000056 -423.571085217936 -0.000000000021 -423.571085218 11 4.213587691493e+02 -1.916812187126e+03 6.062399092126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397147. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788876 -9.962236 -9.960484 -9.916848 -9.907141 -9.906091 -9.905546 -9.905214 -9.900433 -9.899096 -0.964109 -0.771527 -0.725902 -0.676299 -0.668892 -0.622979 -0.550674 -0.533005 -0.510597 -0.481303 -0.440695 -0.430589 -0.415905 -0.400683 -0.389561 -0.373390 -0.366409 -0.333632 -0.327445 -0.318305 -0.309056 -0.279513 -0.275789 -0.241333 -0.224974 -0.191484 -0.042033 -0.035275 -0.023815 0.061570 0.090982 0.098693 0.105305 0.118496 0.127788 0.134326 0.143736 0.155265 0.161425 0.170342 0.175677 0.182133 0.215267 0.226837 0.240844 0.256114 0.261574 0.272826 0.280230 0.288273 0.301026 0.310056 0.324537 0.335518 0.339604 0.352348 0.364628 0.371492 0.376136 0.384973 0.392582 0.401525 0.405875 0.426644 0.428717 0.441699 0.452377 0.481795 0.486526 0.502284 0.536617 0.563881 0.604145 0.617519 0.636362 0.644638 0.656794 0.710042 0.781055 0.836360 0.856215 0.871200 0.908464 0.917517 0.942869 0.961079 0.995116 1.018023 1.044281 1.064183 1.112911 1.142865 1.165405 1.176398 1.212353 1.285008 1.303167 1.346368 1.487484 1.793670 22.276028 22.391872 22.530837 22.554159 22.563070 22.631924 22.669250 22.677169 22.771023 41.565044 29.116107 15.957239 15.958537 15.956267 15.956135 15.956996 15.956275 15.955207 15.954838 15.956286 2.522164 1.533995 1.578857 1.603019 1.717643 1.653187 1.449450 1.616043 1.292809 1.323462 1.185782 1.275524 1.346625 1.216601 1.278067 1.197420 1.413433 1.104258 1.454680 1.323743 1.433118 1.937483 1.549854 1.141107 1.133066 1.674107 1.397719 1.397169 1.581571 1.860579 1.277635 1.214433 1.746221 1.150862 1.205907 1.164123 1.170298 1.417511 1.296856 1.499382 1.763546 1.731455 0.894085 1.046310 1.245178 1.305567 1.226111 1.290096 1.414858 1.336700 1.377530 1.347946 1.502254 1.379477 1.370880 1.638578 1.801991 1.702682 1.466461 1.593189 1.562140 2.014262 1.544851 1.712074 2.035282 2.362595 1.558649 1.859318 1.682098 2.219489 1.780009 3.122972 2.185591 3.032231 2.302563 1.975539 1.922729 3.036031 2.639467 2.792617 2.899395 2.832828 2.900781 2.969037 2.890979 2.919532 3.009938 2.684154 3.004100 2.538490 2.774142 2.785502 2.627864 2.524058 2.621879 2.695911 2.682731 2.816317 2.922699 5.392559 57.408954 57.399188 57.404985 57.404509 57.396067 57.392396 57.395502 57.394851 57.381122 105.841801 4.213587691493D+02 PT588.200S Tue Jun 6 16:20:22 2017 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 C C H H H H H H H H H H -0.244232 0.357214 -0.368850 -0.376968 -0.362610 -0.235697 -0.197072 -0.256464 -0.065205 -0.564278 0.250836 0.252864 0.216213 0.211422 0.229290 0.233233 0.231822 0.236054 0.226177 0.226250 0.00000 -9.90609 -9.90555 -9.90521 -9.90043 -9.89910 -0.96411 -0.77153 -0.72590 -0.67630 -0.66889 -0.62298 -0.55067 -0.53301 -0.51060 -0.48130 -0.44069 -0.43059 -0.41591 -0.40068 -0.38956 -0.37339 -0.36641 -0.33363 -0.32745 -0.31831 -0.30906 -0.27951 -0.27579 -0.24133 -0.22497 -0.19148 -0.04203 -0.03528 -0.02381 0.06157 0.09098 0.09869 0.10530 0.11850 0.12779 0.13433 0.14374 0.15526 0.16142 0.17034 0.17568 0.18213 0.21527 0.22684 0.24084 0.25611 0.26157 0.27283 0.28023 0.28827 0.30103 0.31006 0.32454 0.33552 0.33960 0.35235 0.36463 0.37149 0.37614 0.38497 0.39258 0.40153 0.40588 0.42664 0.42872 0.44170 0.45238 0.48179 0.48653 0.50228 0.53662 0.56388 0.60415 0.61752 0.63636 0.64464 0.65679 0.71004 0.78106 0.83636 0.85621 0.87120 0.90846 0.91752 0.94287 0.96108 0.99512 1.01802 1.04428 1.06418 1.11291 1.14287 1.16540 1.17640 1.21235 1.28501 1.30317 1.34637 1.48748 1.79367 22.27603 22.39187 22.53084 22.55416 22.56307 22.63192 22.66925 22.67717 22.77102 41.56504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78888 -9.96224 -9.96048 -9.91685 -9.90714 -9.90609 -9.90555 -9.90521 -9.90043 -9.89910 -0.96411 -0.77153 -0.72590 -0.67630 -0.66889 -0.62298 -0.55067 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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|19 H 1S|2S|20 H 1S|2S 1.13235 0.85932 0.94625 0.91047 0.96985 1.14168 1.31174 0.18241 0.34736 0.46978 1.17448 0.81406 0.77880 0.29341 0.77004 0.95090 0.80623 -0.05717 -0.08830 0.19867 1.17432 0.81419 0.74748 0.51826 0.92598 0.90751 0.80318 0.05435 0.11913 0.28871 1.17435 0.81414 0.75051 0.54431 0.91312 0.92843 0.78424 0.04327 0.17057 0.24904 1.17440 0.81416 0.74784 0.65333 0.81336 0.81621 0.96764 0.06469 0.10373 0.19143 1.17443 0.81413 0.75499 0.53235 0.90959 0.93778 0.75202 -0.00600 0.10886 0.24476 1.17443 0.81417 0.75746 0.51288 0.92043 0.92878 0.75030 0.03491 0.05470 0.24832 1.17439 0.81421 0.75246 0.52610 0.93372 0.90334 0.77475 0.14696 -0.02247 0.25403 1.17448 0.81412 0.76444 0.44430 0.88634 0.82401 0.86562 -0.00613 0.15379 0.14315 1.17447 0.81429 0.75877 0.57341 0.92749 0.82261 0.85394 0.16968 0.25855 0.20070 0.51699 0.23873 0.51180 0.23872 0.51295 0.27085 0.51069 0.27658 0.51626 0.26133 0.51604 0.25720 0.51580 0.25688 0.51267 0.24999 0.51243 0.26437 0.51241 0.26833 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 C C H H H H H H H H H H -0.271198 0.358891 -0.353118 -0.371984 -0.346775 -0.222899 -0.196382 -0.257503 -0.064117 -0.553908 0.244279 0.249483 0.216208 0.212731 0.222408 0.226761 0.227320 0.237344 0.223200 0.219258 0.00000 -2.80905501e-01 5.43482344e-01 -3.80702433e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7140 1.3814 -0.0968 1.5580 -50.6685 -55.3355 -62.7468 -1.9418 -0.2132 2.0840 5.5818 0.9148 -6.4965 -1.9418 -0.2132 2.0840 3.3543 -0.9036 -16.5853 13.4106 -4.7800 -0.7917 -8.5935 1.1802 -5.4056 -5.6895 -2093.6952 -324.0307 -102.3946 43.7787 10.5087 7.5470 -6.9974 33.0097 -8.6408 -435.0516 -429.1866 -82.0090 23.3035 13.6582 -2.6073 0 -423.5710852 9.076E-9 7.86E-5 4.1499095,0.6800968,-4.8300063,-1.4437087,-0.1585202,1.5494087 C01 [X(C9H10O1)] -0.2809055 0.5434823 -0.0380702 @ -0.000287174 0.000024090 0.000003921 0.000196785 0.000145814 0.000010024 0.000119232 0.000165529 0.000026812 0.000039223 -0.000144773 -0.000013796 0.000181551 -0.000168260 0.000012316 -0.000077733 -0.000112060 -0.000005828 -0.000008814 0.000091603 0.000018457 0.000018864 -0.000029179 -0.000006761 -0.000114124 -0.000088112 -0.000005216 0.000067974 -0.000116406 0.000044600 -0.000081826 -0.000063533 -0.000016820 -0.000039465 0.000033172 0.000006519 -0.000017648 0.000066448 -0.000006532 0.000019097 0.000045761 -0.000017105 0.000003087 0.000022896 0.000007982 0.000003276 -0.000016301 -0.000005178 -0.000016827 0.000022038 0.000008742 0.000026113 0.000049232 -0.000029576 -0.000031404 0.000042245 -0.000003980 -0.000000187 0.000029796 -0.000028580 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,3,4,5,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:20OC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s5;s9;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074458 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,8,6,7,3,4,5,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:20OC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s5;s9;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19676.inp" -scrdir="/scratch/" chk=000074458-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074458 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 12 12 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 12.0000000 12.0000000 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 0 0 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| 0.000321 0.000082 0.018693 0.006790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.6424614856 120 280 120 36 36 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,3,4,5,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:20OC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s5;s9;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.405898 0.000000 2.499704 1.417714 0.000000 2.384074 1.418076 2.458945 0.000000 1.479263 2.466312 2.896551 3.738948 0.000000 3.765172 2.444384 1.415470 2.823905 4.310992 0.000000 3.687329 2.444692 2.831267 1.408232 4.909429 2.440862 0.000000 4.235783 2.833177 2.459128 2.454249 5.149861 1.411448 1.417544 0.000000 2.403257 3.717972 4.374215 4.776449 1.505059 5.781139 6.084724 6.517298 0.000000 3.557140 4.831000 5.364013 5.914342 2.527346 6.771999 7.207935 7.587199 1.355033 0.000000 2.793933 2.195810 1.094053 3.458368 2.592124 2.172490 3.925165 3.442489 4.084428 4.928581 0.000000 2.560014 2.167282 3.440154 1.094469 4.035609 3.918139 2.189909 3.455192 4.768521 5.893877 4.351731 0.000000 2.134265 2.790039 2.885596 4.112340 1.108639 4.243769 5.147951 5.211950 2.169230 2.675661 2.381802 4.535174 0.000000 2.115791 2.711388 2.789685 4.029798 1.111977 4.135289 5.046849 5.099851 2.163032 3.195656 2.310232 4.471705 1.804645 0.000000 4.662319 3.434160 2.171249 3.919911 4.961770 1.096021 3.436991 2.177207 6.463109 7.368820 2.485338 5.014089 4.762225 4.656639 0.000000 4.550827 3.434898 3.927045 2.167339 5.869644 3.436234 1.095793 2.183189 6.942454 8.072598 5.020955 2.519018 6.148926 6.049349 4.346536 0.000000 5.330429 3.928163 3.451029 3.445978 6.222702 2.180540 2.185610 1.094986 7.605935 8.665815 4.343934 4.363167 6.241595 6.125387 2.513283 2.519659 0.000000 2.648639 3.985608 4.829244 4.838839 2.209980 6.184486 6.187624 6.771609 1.098241 2.134727 4.694084 4.659479 3.119048 2.625022 6.945694 6.951415 7.857352 0.000000 4.432127 5.773335 6.398849 6.764164 3.524958 7.809646 8.104462 8.572884 2.140805 1.095196 5.992303 6.616934 3.767567 4.121817 8.432732 8.915321 9.660176 2.485070 0.000000 3.931858 5.038322 5.362187 6.203751 2.795377 6.727649 7.406615 7.642860 2.146622 1.097180 4.807159 6.310740 2.485189 3.478748 7.218227 8.319117 8.688038 3.120580 1.866783 0.000000 C9H10O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,3,4,5,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:20OC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s1;s3;s4;s6s7;s5;s9;s3;s4;s5;s5;s6;s7;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 4.4790639 0.6032173 0.5410695 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= 3240 NPrTT= 16530 LenC2= 3061 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.91D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.412853137031 -423.466891674165 -0.054038537134 -423.552301345449 -0.085409671284 -423.558652804342 -0.006351458893 -423.570511339985 -0.011858535643 -423.571040476563 -0.000529136577 -423.571053177981 -0.000012701418 -423.571063082394 -0.000009904413 -423.571103540837 -0.000040458443 -423.571103486155 0.000000054682 -423.571103638115 -0.000000151961 -423.571103648125 -0.000000010010 -423.571103652043 -0.000000003918 -423.571103652129 -0.000000000085 -423.571103652144 -0.000000000016 -423.571103652153 -0.000000000009 -423.571103652 16 4.213586739402e+02 -1.916812043475e+03 6.062398043969e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27397347. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27391637. 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= 7260 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= 4.80D-15 1.59D-09 XBig12= 2.62D+02 1.02D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 6.81D+01 1.78D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 3.55D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 7.09D-05 8.92D-04. 35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 1.09D-08 1.47D-05. 3 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 8.27D-13 1.12D-07. 2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 3.17D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.730 1.126 92.701 -5.364 -2.865 51.541 253.499 0.743 187.278 -13.592 -6.084 81.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.700S Tue Jun 6 16:22:54 2017 -18.78889 -9.96224 -9.96048 -9.91684 -9.90715 -9.90609 -9.90555 -9.90522 -9.90044 -9.89910 -0.96411 -0.77153 -0.72590 -0.67630 -0.66889 -0.62298 -0.55068 -0.53301 -0.51060 -0.48131 -0.44069 -0.43059 -0.41591 -0.40068 -0.38956 -0.37339 -0.36641 -0.33364 -0.32745 -0.31831 -0.30906 -0.27952 -0.27579 -0.24133 -0.22498 -0.19149 -0.04203 -0.03528 -0.02382 0.06157 0.09098 0.09869 0.10530 0.11850 0.12779 0.13432 0.14373 0.15527 0.16142 0.17035 0.17568 0.18213 0.21527 0.22684 0.24084 0.25611 0.26157 0.27282 0.28023 0.28827 0.30102 0.31005 0.32453 0.33551 0.33962 0.35235 0.36462 0.37149 0.37613 0.38496 0.39258 0.40153 0.40588 0.42662 0.42871 0.44169 0.45238 0.48179 0.48652 0.50227 0.53662 0.56388 0.60414 0.61752 0.63637 0.64465 0.65679 0.71004 0.78105 0.83636 0.85622 0.87120 0.90846 0.91752 0.94287 0.96108 0.99512 1.01802 1.04428 1.06418 1.11290 1.14287 1.16541 1.17640 1.21235 1.28501 1.30317 1.34636 1.48748 1.79367 22.27602 22.39188 22.53083 22.55416 22.56307 22.63192 22.66925 22.67717 22.77102 41.56503 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 C C H H H H H H H H H H -0.271187 0.358778 -0.353078 -0.371991 -0.346723 -0.222891 -0.196388 -0.257482 -0.064095 -0.553915 0.244289 0.249484 0.216208 0.212715 0.222415 0.226764 0.227314 0.237328 0.223204 0.219250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.271187 0.358778 -0.108788 -0.122506 0.082200 -0.000476 0.030376 -0.030169 0.173234 -0.111462 0.00000 2.84307354e-01 5.34867356e-01 9.33435903e-02 1.50729995e+02 1.12573778e+00 9.27011630e+01 -5.36388887e+00 -2.86535016e+00 5.15414543e+01 -8.5442 -0.0005 -0.0002 0.0002 2.6216 9.9945 49.9625 72.2126 127.2118 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 49.9046 72.1164 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0.8584 0.7352 0.7420 1.7189 0.8133 1.1329 1.6236 0.7776 1.2727 1.0524 1.3041 0.8708 0.9761 2.7406 1.0817 1.2031 1.3574 1.4100 7.4919 1.4680 2.8076 1.5974 2.3388 9.5361 9.5752 7.8703 5.3850 5.8903 5.9787 6.2913 6.2513 6.3120 6.4060 6.4587 6.5268 6.7367 0.7915 0.2866 4.2025 0.2028 0.5934 3.7029 0.2987 0.0191 1.4913 11.8159 7.7190 0.6243 10.9414 33.3136 89.7040 16.5541 0.6443 7.7056 6.3354 111.6184 2.0789 54.1716 10.9535 19.3002 1.6866 12.7736 16.7561 13.3011 5.9747 10.1366 48.5747 217.6460 0.4894 0.7500 1.3647 11.3390 12.7153 34.0000 5.8840 51.3654 52.8401 26.9804 73.6541 4.6442 35.9273 32.8913 9.7032 7.9390 2.7931 12.1228 34.5496 23.1745 5.4782 25.5229 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.26 0.01 0.00 0.14 0.01 0.00 0.12 0.01 0.00 0.01 0.00 0.00 0.15 0.01 0.00 -0.04 0.02 0.01 -0.15 0.02 0.01 -0.19 0.03 0.02 -0.05 -0.11 -0.01 -0.28 0.00 -0.01 0.24 0.01 0.00 0.03 -0.12 0.01 0.16 0.11 -0.01 0.19 0.01 0.00 -0.06 0.02 0.01 -0.26 0.02 0.01 -0.32 0.18 0.06 -0.02 -0.08 0.00 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