Gaussian 09 GINC-KIMIK2070 CBGUSER 000014516 EM64L-G09RevD.01 20-Apr-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 132.1393 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9111.inp" -scrdir="/scratch/" chk=000014516.chk nprocshared=4 mem=3GB #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 000014516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 3 3 4 4 5 5 6 6 7 7 8 9 9 9 2 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 17 1.5034 1.7931 1.8126 1.3949 1.3949 1.3948 1.0866 1.395 1.087 1.3948 1.0861 1.3949 1.0861 1.0861 1.0927 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 3 9 9 4 5 5 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 106.6987 107.0516 97.5242 120.0081 119.9979 119.994 120.0119 121.4222 118.565 119.9952 120.8648 119.14 119.9919 120.0239 119.9842 119.9993 120.0076 119.9931 120.0077 119.9951 119.9972 109.5897 110.1235 108.4178 110.1578 109.223 109.2978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 9 2 2 2 3 3 3 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 13 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 10 6 10 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 -20.3901 159.6018 90.0009 -90.0072 173.7928 52.4633 -67.0734 63.6921 -57.6375 -177.1742 -179.999 -0.3403 0.0091 179.6678 179.9999 0.0234 -0.0082 -179.9847 -0.0041 179.9068 -179.6725 0.2385 0.0022 -179.9832 179.9791 -0.0063 -0.0018 179.9791 -179.9128 0.0682 0.0028 -179.9782 179.9882 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2665 LenP2D= 9422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00620 0.01765 0.02109 0.02156 0.02157 0.02157 0.02157 0.02158 0.02226 0.02575 0.07413 0.07868 0.08575 0.11587 0.13755 0.14985 0.15999 0.16000 0.16002 0.16011 0.16113 0.16471 0.17592 0.21060 0.22008 0.22115 0.24090 0.25271 0.26552 0.34492 0.34517 0.34612 0.35171 0.35228 0.35269 0.35271 0.35360 0.42205 0.42344 0.45912 0.46335 0.46552 0.48002 0.53008 RFO step: Lambda=-1.02781180D-06. 1 2 3 0.00137975 0.00000146 0.00000000 0.00000115 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.16380 3.62401 3.65408 2.65136 2.65856 2.67340 2.07575 2.67596 2.07204 2.67441 2.07009 2.67508 2.07014 2.07047 2.07938 2.07695 2.07788 1.80829 1.80481 1.67419 2.01467 2.11929 2.14816 2.06344 2.06940 2.15032 2.06151 2.12004 2.10161 2.09637 2.09121 2.09559 2.09558 2.09043 2.09716 2.10112 2.09199 2.09004 1.90657 1.84980 1.84483 1.95713 1.95251 1.94617 -0.01997 3.07372 1.81901 -1.37049 2.95149 0.83956 -1.22810 1.10949 -1.00244 -3.07010 3.11309 -0.02081 0.02028 -3.11362 -3.11105 0.02305 -0.02109 3.11301 -0.00708 3.14028 3.12644 -0.00939 0.00871 -3.13963 -3.12547 0.00937 -0.00438 -3.13715 3.13144 -0.00134 0.00352 3.13631 -3.13130 0.00149 0.00032 -0.00015 -0.00039 0.00016 0.00005 -0.00004 0.00004 0.00004 0.00006 0.00011 0.00003 0.00003 0.00003 0.00003 0.00009 0.00003 0.00009 0.00006 -0.00003 0.00011 0.00004 0.00006 -0.00010 0.00005 -0.00007 0.00002 0.00006 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00012 0.00002 0.00008 -0.00006 -0.00008 -0.00006 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00004 0.00006 -0.00004 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00079 -0.00102 0.00017 -0.00010 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00004 -0.00024 -0.00017 0.00018 -0.00037 0.00057 -0.00023 0.00018 -0.00007 -0.00010 0.00011 0.00022 -0.00033 -0.00006 0.00009 -0.00003 0.00005 0.00000 -0.00005 -0.00005 0.00006 -0.00001 0.00008 0.00027 0.00006 0.00005 -0.00026 -0.00016 -0.00070 -0.00141 -0.00087 -0.00157 -0.00077 -0.00103 -0.00101 -0.00054 -0.00080 -0.00077 -0.00062 -0.00127 0.00008 -0.00057 0.00049 0.00009 -0.00028 -0.00067 0.00018 0.00021 0.00086 0.00089 0.00023 0.00010 0.00062 0.00049 -0.00023 0.00004 -0.00026 0.00001 0.00002 -0.00025 0.00014 -0.00013 0.00034 -0.00088 -0.00211 0.00036 0.00008 -0.00017 0.00009 0.00007 0.00017 0.00023 0.00006 0.00000 0.00008 0.00009 0.00027 0.00007 0.00028 0.00095 0.00006 0.00081 0.00020 0.00030 -0.00052 0.00027 -0.00041 0.00014 0.00034 0.00003 -0.00037 0.00007 -0.00015 0.00008 -0.00001 -0.00015 0.00016 -0.00016 0.00015 0.00001 0.00091 0.00008 0.00068 -0.00038 -0.00060 -0.00053 0.00192 0.00150 0.00238 0.00196 0.00324 0.00316 0.00341 0.00202 0.00194 0.00218 0.00016 0.00087 0.00056 0.00127 0.00008 0.00026 -0.00035 -0.00017 -0.00069 0.00018 -0.00143 -0.00056 0.00025 0.00062 0.00008 0.00044 0.00061 0.00004 -0.00025 -0.00082 -0.00039 0.00018 -0.00075 -0.00018 0.00038 -0.00168 -0.00313 0.00052 -0.00002 -0.00018 0.00010 0.00011 0.00017 0.00023 0.00006 -0.00002 0.00008 0.00010 0.00024 0.00010 0.00024 0.00071 -0.00010 0.00099 -0.00017 0.00087 -0.00075 0.00045 -0.00049 0.00004 0.00045 0.00025 -0.00070 0.00000 -0.00006 0.00005 0.00004 -0.00015 0.00011 -0.00020 0.00021 0.00000 0.00099 0.00035 0.00074 -0.00034 -0.00086 -0.00069 0.00122 0.00009 0.00151 0.00039 0.00247 0.00213 0.00240 0.00147 0.00114 0.00141 -0.00046 -0.00040 0.00064 0.00070 0.00057 0.00035 -0.00063 -0.00084 -0.00051 0.00038 -0.00057 0.00032 0.00049 0.00072 0.00070 0.00093 0.00039 0.00009 -0.00051 -0.00081 -0.00038 -0.00007 -0.00061 -0.00031 3.16418 3.62234 3.65095 2.65188 2.65855 2.67323 2.07585 2.67607 2.07221 2.67464 2.07014 2.67505 2.07021 2.07057 2.07962 2.07705 2.07812 1.80899 1.80470 1.67519 2.01451 2.12016 2.14741 2.06388 2.06892 2.15036 2.06196 2.12029 2.10091 2.09638 2.09114 2.09565 2.09563 2.09028 2.09726 2.10092 2.09220 2.09003 1.90756 1.85014 1.84557 1.95679 1.95166 1.94548 -0.01875 3.07381 1.82052 -1.37010 2.95396 0.84169 -1.22570 1.11097 -1.00130 -3.06870 3.11263 -0.02122 0.02092 -3.11293 -3.11048 0.02340 -0.02171 3.11217 -0.00759 3.14066 3.12587 -0.00907 0.00919 -3.13891 -3.12478 0.01031 -0.00399 -3.13707 3.13093 -0.00215 0.00315 3.13624 -3.13191 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000075 0.006061 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411643e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 7 7 8 9 9 9 2 3 9 4 5 6 10 7 11 8 12 8 13 14 15 16 17 1.6742 1.9177 1.9337 1.403 1.4069 1.4147 1.0984 1.4161 1.0965 1.4152 1.0954 1.4156 1.0955 1.0956 1.1004 1.0991 1.0996 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 2 2 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 3 9 9 4 5 5 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 15 16 17 16 17 17 103.6072 103.4078 95.9243 115.4323 121.4265 123.0807 118.2261 118.568 123.2042 118.1158 121.4694 120.4135 120.1133 119.8172 120.0687 120.068 119.7727 120.1582 120.3854 119.8623 119.7503 109.2383 105.9855 105.7009 112.1353 111.8708 111.5073 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 9 9 2 2 2 3 3 3 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 10 6 10 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 -1.1441 176.1114 104.2215 -78.5231 169.1081 48.1035 -70.365 63.5694 -57.4353 -175.9038 178.3668 -1.1926 1.1618 -178.3975 -178.25 1.3206 -1.2083 178.3624 -0.4055 179.9246 179.132 -0.5379 0.4988 -179.8876 -179.0765 0.537 -0.2508 -179.7457 179.4183 -0.0766 0.2019 179.6974 -179.4101 -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 = 0.0|-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 0 132.1393 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.503356 0.000000 1.793100 2.650363 0.000000 2.768194 2.968842 1.394931 0.000000 2.768030 3.915946 1.394901 2.415993 0.000000 4.068983 4.348854 2.416110 1.394784 2.789899 0.000000 4.068934 5.043201 2.416050 2.789630 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 0.74107 1.22729 0.97832 1.00500 1.13176 0.72460 1.79506 1.80121 1.80009 0.21002 0.20853 0.20953 0.67593 0.75595 0.73866 0.35638 0.28928 0.53756 1.13260 0.85914 0.95528 1.05038 1.17345 0.94548 1.25567 0.47393 0.30726 0.53711 1.17433 0.81389 0.74478 0.57651 0.87562 0.93453 0.82202 -0.06514 0.08188 0.22943 1.17435 0.81406 0.75509 0.51269 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AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.674211 0.000000 1.917745 2.826916 0.000000 2.820858 2.936462 1.403038 0.000000 2.910405 4.154505 1.406852 2.470324 0.000000 4.153796 4.336469 2.418143 1.414704 2.840927 0.000000 4.215877 5.234823 2.421177 2.841043 1.416057 2.456316 0.000000 4.704037 5.305298 2.788355 2.452200 2.453116 1.415239 1.415589 0.000000 1.933655 2.836082 2.860465 3.728225 3.514107 4.894703 4.735224 5.308155 0.000000 2.856948 2.330093 2.156166 1.098441 3.444307 2.215839 3.938284 3.467877 3.822535 0.000000 3.060726 4.575771 2.189082 3.462662 1.096477 3.937302 2.186211 3.449065 3.495568 4.340668 0.000000 4.997695 4.872871 3.414861 2.177737 3.936342 1.095442 3.447932 2.180923 5.727170 2.561137 5.032684 0.000000 5.088118 6.242609 3.418152 3.936490 2.178496 3.448514 1.095470 2.182223 5.483657 5.033643 2.515121 4.352135 0.000000 5.799404 6.349852 3.883999 3.443520 3.443891 2.178871 2.177978 1.095644 6.347545 4.379487 4.352393 2.509639 2.509628 0.000000 2.520312 3.776343 3.028952 4.113674 3.215160 5.092894 4.403930 5.209649 1.100361 4.467001 2.946503 6.026191 4.971338 6.201513 0.000000 2.473367 2.891150 2.917361 3.408951 3.717122 4.483605 4.721205 5.038793 1.099076 3.409288 3.970081 5.186568 5.546920 6.023344 1.824867 0.000000 2.469578 3.078252 3.832474 4.651718 4.530883 5.895851 5.802283 6.381405 1.099565 4.571499 4.402602 6.680261 6.532594 7.430398 1.822433 1.817453 0.000000 2.8683523 0.9092824 0.7711670 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 13742 LenC2= 2652 LenP2D= 9307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -743.847420072963 -743.503585518119 0.343834554844 -743.964296736889 -0.460711218770 -744.085676735141 -0.121379998252 -744.171427974691 -0.085751239550 -744.172868123421 -0.001440148730 -744.174688990246 -0.001820866826 -744.174790834835 -0.000101844588 -744.174797053038 -0.000006218204 -744.174797721662 -0.000000668623 -744.174883792118 -0.000086070456 -744.174883718417 0.000000073701 -744.174883818793 -0.000000100376 -744.174883864311 -0.000000045518 -744.174883873118 -0.000000008807 -744.174883873408 -0.000000000290 -744.174883873422 -0.000000000014 -744.174883873429 -0.000000000007 -744.174883873 18 7.423883135635e+02 -2.765688332171e+03 7.723553068159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22503507. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10239499e+00 -1.19497761e+00 8.53030653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023182141 -0.122989939 -0.029022118 0.056728381 0.134083211 -0.014489352 -0.031030782 0.000141216 0.010343097 0.008424815 0.011831843 0.002517622 0.005347346 -0.010275782 -0.004090767 -0.003990210 0.007156357 0.002138427 -0.007392564 -0.008162603 -0.001512518 -0.012674651 0.001273386 0.001756844 0.006920852 -0.011496100 0.032337034 0.008503573 0.003135049 -0.002030896 0.003909108 -0.005762048 -0.002781143 -0.001754672 0.005704026 0.001916408 -0.003512908 -0.005152686 -0.001310822 -0.006616202 0.000624725 0.000680734 -0.002855354 -0.004869189 0.002107949 -0.002547892 0.004832739 0.003064663 0.005723300 -0.000074203 -0.001625163 0.134083211 0.028462235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.207530138167 -744.207568913677 -0.000038775510 -744.207550968553 0.000017945124 -744.207570543546 -0.000019574993 -744.207571437275 -0.000000893729 -744.207571459963 -0.000000022688 -744.207571461449 -0.000000001486 -744.207571461585 -0.000000000136 -744.207571461608 -0.000000000023 -744.207571462 9 7.413647097975e+02 -2.731892880523e+03 7.562429376146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22502243. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 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 -88.190588 -18.724428 -9.943866 -9.931319 -9.928911 -9.925870 -9.922891 -9.922486 -9.919092 -7.787185 -5.807564 -5.806188 -5.799774 -0.877829 -0.794333 -0.715600 -0.692663 -0.678860 -0.600567 -0.563913 -0.538298 -0.478664 -0.423061 -0.420883 -0.406012 -0.400221 -0.390873 -0.384158 -0.365114 -0.340142 -0.325882 -0.317767 -0.306479 -0.244015 -0.242333 -0.201608 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1.211143 1.562518 1.532559 1.924654 1.174969 1.183628 2.171979 2.270458 1.494242 1.395994 2.484916 2.142901 2.593111 1.511236 1.320816 1.312573 1.161756 1.139794 1.199190 1.083824 1.199764 1.336586 0.950162 1.184664 1.327896 1.235397 1.370961 1.376987 1.287823 1.288984 1.657765 1.563703 1.566011 1.802078 1.567792 1.367429 1.610897 1.808684 1.920023 1.814411 2.306977 1.914380 2.424520 1.670264 2.168728 2.534991 2.337164 2.100435 2.853579 2.988657 1.930045 2.333164 2.850763 2.740861 2.617628 2.784345 2.845980 2.975163 2.967475 2.846229 3.006263 3.108030 3.005013 2.882152 2.574380 2.696005 2.723174 2.601889 2.744049 2.706092 3.350142 4.254920 13.856063 13.844687 13.869206 29.764170 57.407554 57.403716 57.399957 57.403876 57.394478 57.394410 57.382508 105.856624 495.343889 7.413647097975D+02 PT369.600S 2017-04-20T05:31:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C C C H H H H H H H H 0.813763 -0.690293 -0.187860 -0.232188 -0.264158 -0.207175 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22.75881 41.45124 191.68572 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 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|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 -88.19059 -18.72443 -9.94387 -9.93132 -9.92891 -9.92587 -9.92289 -9.92249 -9.91909 -7.78719 -5.80756 -5.80619 -5.79977 -0.87783 -0.79433 -0.71560 -0.69266 -0.67886 -0.60057 -0.56391 -0.53830 -0.47866 -0.42306 -0.42088 -0.40601 -0.40022 -0.39087 -0.38416 -0.36511 -0.34014 -0.32588 -0.31777 -0.30648 -0.24401 -0.24233 -0.20161 -0.18223 -0.06162 -0.05461 -0.02049 -0.01501 -0.00792 0.08091 0.09086 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 0.74117 1.22713 0.98055 1.00405 1.12966 0.81358 1.79442 1.79592 1.80008 0.21073 0.20958 0.21028 0.65580 0.68250 0.72369 0.43334 0.31810 0.62028 1.13286 0.85899 0.97453 1.02760 1.17931 0.81097 1.26256 0.51245 0.30466 0.55817 1.17449 0.81393 0.74621 0.59233 0.81519 0.93294 0.80578 -0.00051 0.02170 0.24332 1.17439 0.81408 0.75505 0.54476 0.92854 0.93542 0.74753 0.01157 0.12769 0.20621 1.17439 0.81412 0.75281 0.52659 0.90887 0.92625 0.77813 -0.02438 0.16149 0.23621 1.17443 0.81415 0.75770 0.52306 0.90824 0.93155 0.75755 -0.01196 0.11709 0.23858 1.17443 0.81417 0.75814 0.51558 0.91063 0.92540 0.76270 0.03461 0.08418 0.22920 1.17443 0.81418 0.75795 0.52680 0.94003 0.90151 0.75705 0.14360 -0.02121 0.23099 1.17434 0.81427 0.73015 0.79623 0.94733 0.92465 0.80370 0.24377 0.20186 0.16440 0.50098 0.18876 0.51395 0.24293 0.51464 0.24804 0.51493 0.25117 0.51505 0.25176 0.50486 0.24887 0.50209 0.20907 0.50509 0.22429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C C C H H H H H H H H 0.649126 -0.622104 -0.145378 -0.245248 -0.254479 -0.210388 -0.209024 -0.225341 -0.800694 0.310264 0.243113 0.237319 0.233899 0.233194 0.246273 0.288842 0.270627 0.00000 -1.04818546e+00 -1.42506084e+00 5.34559933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6642 -3.6221 1.3587 4.6972 -60.5041 -58.1846 -62.8613 -10.2112 2.9860 1.9755 0.0125 2.3321 -2.3446 -10.2112 2.9860 1.9755 -82.0520 -6.3047 -1.5069 -32.9673 -27.6102 12.0235 -9.6412 -0.0028 1.5370 -2.4006 -1377.5298 -404.4533 -181.4016 -66.1434 10.2060 -8.6923 19.1847 -7.4725 6.1821 -323.5349 -280.2304 -107.8254 9.5852 1.3942 1.8246 0 -744.2075715 9.606E-9 1.544E-4 0.0093207,1.7338647,-1.7431854,-7.5917771,2.2200024,1.468736 C01 [X(C7H8O1S1)] -1.0481855 -1.4250608 0.5345599 @ -0.000253170 -0.000375764 0.000404251 0.000160162 0.000286784 0.000032203 0.000385818 -0.000171486 -0.000060827 -0.000236127 0.000111693 0.000063480 -0.000053330 0.000108560 0.000003761 0.000126713 0.000028381 0.000045123 -0.000033882 -0.000009045 -0.000014248 -0.000066060 -0.000037746 -0.000052029 -0.000141609 0.000260102 -0.000556025 0.000050839 0.000009360 -0.000040628 -0.000000248 -0.000059738 -0.000029288 0.000004501 0.000032778 0.000003902 -0.000001414 -0.000038253 0.000004267 -0.000034651 -0.000004595 0.000008221 0.000007677 -0.000100138 0.000073909 0.000001667 -0.000003897 0.000045373 0.000083114 -0.000036996 0.000068554 132.1393 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000014516 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.1393 0 1 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9505.inp" -scrdir="/scratch/" chk=000014516-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 000014516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000567 0.000162 0.012492 0.004035 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.526243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.0776596734 114 260 114 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.674211 0.000000 1.917744 2.826916 0.000000 2.820858 2.936462 1.403038 0.000000 2.910404 4.154505 1.406851 2.470323 0.000000 4.153795 4.336469 2.418142 1.414704 2.840926 0.000000 4.215877 5.234824 2.421177 2.841043 1.416057 2.456315 0.000000 4.704037 5.305299 2.788355 2.452200 2.453116 1.415239 1.415589 0.000000 1.933656 2.836082 2.860465 3.728224 3.514106 4.894703 4.735224 5.308155 0.000000 2.856948 2.330093 2.156167 1.098441 3.444308 2.215840 3.938285 3.467878 3.822534 0.000000 3.060726 4.575772 2.189082 3.462663 1.096478 3.937302 2.186212 3.449065 3.495567 4.340668 0.000000 4.997694 4.872871 3.414860 2.177736 3.936342 1.095442 3.447932 2.180923 5.727169 2.561137 5.032684 0.000000 5.088118 6.242610 3.418152 3.936490 2.178497 3.448513 1.095470 2.182222 5.483656 5.033644 2.515122 4.352135 0.000000 5.799403 6.349852 3.883998 3.443520 3.443890 2.178870 2.177977 1.095643 6.347544 4.379487 4.352393 2.509638 2.509627 0.000000 2.520312 3.776343 3.028952 4.113674 3.215160 5.092893 4.403930 5.209649 1.100360 4.467001 2.946503 6.026191 4.971338 6.201512 0.000000 2.473368 2.891150 2.917361 3.408951 3.717122 4.483605 4.721205 5.038793 1.099076 3.409288 3.970081 5.186568 5.546919 6.023343 1.824867 0.000000 2.469578 3.078252 3.832474 4.651718 4.530882 5.895851 5.802282 6.381405 1.099565 4.571499 4.402601 6.680261 6.532593 7.430397 1.822432 1.817453 0.000000 C7H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:9,8,6,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.3/rA:17S3O1C3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s1;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 2.8683526 0.9092824 0.7711670 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= 2775 NPrTT= 13742 LenC2= 2652 LenP2D= 9307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -743.846511092235 -742.918529970947 0.927981121288 -743.761917021173 -0.843387050226 -743.866627485374 -0.104710464201 -744.182586401858 -0.315958916485 -744.204606402739 -0.022020000881 -744.207312062563 -0.002705659823 -744.207567647116 -0.000255584554 -744.207581825165 -0.000014178049 -744.207584190083 -0.000002364918 -744.207572215164 0.000011974919 -744.207572102332 0.000000112832 -744.207572231110 -0.000000128778 -744.207572285335 -0.000000054226 -744.207572298988 -0.000000013653 -744.207572299130 -0.000000000141 -744.207572299171 -0.000000000041 -744.207572299171 0.000000000000 -744.207572299 18 7.413647434676e+02 -2.731892928311e+03 7.562429528708e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22502431. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22494133. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 2.40D+02 6.98D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 9.13D+01 2.17D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 4.90D-01 1.79D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 2.00D-04 1.77D-03. 36 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.20D-08 2.40D-05. 5 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 3.11D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 7.23D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 247 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.511 0.942 100.502 0.198 2.917 55.211 233.031 20.652 238.902 -7.925 8.989 93.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT353.600S 2017-04-20T05:33:21.000+02:00 -88.19058 -18.72443 -9.94387 -9.93132 -9.92891 -9.92587 -9.92289 -9.92249 -9.91909 -7.78718 -5.80756 -5.80618 -5.79977 -0.87783 -0.79433 -0.71560 -0.69266 -0.67886 -0.60057 -0.56391 -0.53830 -0.47866 -0.42306 -0.42088 -0.40601 -0.40022 -0.39087 -0.38416 -0.36511 -0.34014 -0.32588 -0.31777 -0.30648 -0.24402 -0.24233 -0.20161 -0.18223 -0.06163 -0.05461 -0.02049 -0.01501 -0.00792 0.08091 0.09086 0.10909 0.12067 0.12457 0.13818 0.14764 0.16222 0.16675 0.20707 0.21551 0.22598 0.23893 0.24803 0.26113 0.26461 0.27957 0.31558 0.32734 0.34337 0.34554 0.35644 0.37287 0.39367 0.39500 0.39713 0.41382 0.43548 0.44620 0.46303 0.46709 0.49995 0.55439 0.58047 0.58858 0.60204 0.61223 0.64637 0.69776 0.70728 0.71923 0.77387 0.81562 0.87079 0.88936 0.90718 0.93035 0.95779 0.98506 1.01780 1.05137 1.07489 1.08163 1.11739 1.14988 1.23717 1.28383 1.44891 1.50814 5.07217 5.11177 5.12699 7.43569 22.27063 22.50813 22.53500 22.53948 22.62729 22.65110 22.75880 41.45124 191.68573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O C C C C C C C H H H H H H H H 0.649156 -0.622109 -0.145390 -0.245257 -0.254459 -0.210394 -0.209016 -0.225348 -0.800714 0.310266 0.243103 0.237322 0.233891 0.233195 0.246278 0.288844 0.270631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O C C C C C C C 0.649156 -0.622109 -0.145390 0.065009 -0.011355 0.026928 0.024876 0.007847 0.005038 0.00000 -1.02696873e+00 -1.46207243e+00 4.72171845e-01 1.28510677e+02 9.42179480e-01 1.00501595e+02 1.97733495e-01 2.91735422e+00 5.52114057e+01 0.0006 0.0017 0.0023 2.7757 10.6543 12.1776 63.2935 113.9291 151.9517 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 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 63.2541 113.9233 151.9485 180.4601 226.8199 272.5626 304.3483 401.1830 406.9314 482.0627 546.9885 606.1104 650.4299 700.2394 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