Gaussian 09 GINC-KIMIK2034 CBGUSER 000061140 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 127.5053 0 1 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24812.inp" -scrdir="/scratch/" chk=000061140.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 000061140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 6 8 8 5 6 9 10 7 11 12 13 14 15 16 17 1.7441 1.4209 1.3761 1.2276 1.5261 1.522 1.0973 1.0973 1.5202 1.0963 1.0961 1.0964 1.0963 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 9 4 4 4 7 7 11 2 2 2 4 4 13 5 5 5 15 15 16 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 2 3 3 116.4796 111.6716 110.2849 110.2327 109.4299 109.2279 105.8193 111.4988 109.8883 109.853 109.0311 109.2416 107.2257 108.8537 109.3915 109.4763 109.9908 109.9749 109.139 111.0152 110.9954 110.2615 108.3104 108.0745 108.0773 112.8329 124.3413 122.8258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 6 6 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 13 14 1 1 3 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 179.9972 59.7871 -59.7611 179.9716 179.9765 0.0049 178.2322 57.2222 -60.5164 -59.8638 179.1262 61.3876 56.6217 -64.3883 177.8731 -179.3478 -59.5088 60.7191 58.2569 178.0958 -61.6762 -57.1583 62.6806 -177.0914 -60.3446 60.1804 179.9133 61.1643 -178.3107 -58.5778 178.0487 -61.4262 58.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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= 2485 NPrTT= 12129 LenC2= 2294 LenP2D= 7991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00465 0.00498 0.01415 0.02008 0.03660 0.03734 0.03844 0.04863 0.04938 0.05035 0.05574 0.05586 0.05606 0.08159 0.08285 0.10686 0.12047 0.12157 0.13561 0.13974 0.15996 0.16032 0.16162 0.21321 0.21926 0.22439 0.22938 0.26194 0.26927 0.29916 0.30179 0.31897 0.33183 0.33983 0.34089 0.34096 0.34109 0.34169 0.34270 0.34279 0.34742 0.39081 0.47532 0.96988 RFO step: Lambda=-1.42861826D-06. 1 2 3 0.00119599 0.00000300 0.00000000 0.00000257 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.50818 2.86410 2.57851 2.32907 2.92697 2.88140 2.09041 2.09040 2.91691 2.09490 2.09495 2.08819 2.08819 2.08951 2.08951 2.08755 2.00922 1.94208 1.91637 1.91624 1.90918 1.90936 1.86915 1.95510 1.91266 1.91293 1.91083 1.91096 1.85887 1.85926 1.87976 1.87984 1.96812 1.96782 1.90444 1.93793 1.93789 1.94063 1.88028 1.88224 1.88236 1.87881 2.15021 2.25415 -3.14023 1.02717 -1.02476 -3.13424 -3.13756 -0.00332 -3.13871 1.02007 -1.01396 -1.02248 3.13630 1.10228 1.02811 -1.09631 -3.13033 3.14067 -1.08413 1.08234 1.02023 3.07862 -1.03809 -1.02213 1.03626 -3.08045 -1.04483 1.04666 -3.14061 1.08063 -3.11106 -1.01515 3.11247 -1.07922 1.01669 -0.00015 -0.00005 0.00007 0.00040 0.00006 0.00008 0.00006 0.00006 0.00013 0.00008 0.00007 0.00007 0.00006 0.00007 0.00007 0.00007 0.00011 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00039 -0.00021 0.00018 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00029 -0.00015 0.00064 0.00000 0.00011 0.00013 0.00001 0.00001 0.00014 0.00014 0.00018 0.00020 0.00019 0.00011 0.00011 0.00002 -0.00019 -0.00026 -0.00008 -0.00003 -0.00004 -0.00002 0.00044 0.00013 -0.00011 -0.00008 0.00008 0.00013 -0.00017 -0.00009 0.00008 0.00036 0.00019 0.00010 -0.00061 0.00003 -0.00006 0.00000 -0.00011 0.00007 0.00008 -0.00053 0.00055 -0.00001 -0.00003 -0.00025 0.00024 -0.00629 -0.00349 0.00279 0.00249 0.00238 0.00269 0.00223 0.00212 0.00242 0.00270 0.00259 0.00290 -0.00118 -0.00103 -0.00162 -0.00090 -0.00075 -0.00134 -0.00140 -0.00125 -0.00184 -0.00022 -0.00038 -0.00032 -0.00022 -0.00038 -0.00032 -0.00030 -0.00046 -0.00040 -0.00142 -0.00065 -0.00028 0.00037 0.00000 0.00013 0.00013 0.00013 0.00013 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00013 0.00062 0.00029 0.00013 0.00011 -0.00009 -0.00014 -0.00033 0.00008 0.00018 -0.00001 -0.00006 -0.00021 0.00000 0.00041 0.00028 0.00008 -0.00047 -0.00028 0.00004 -0.00010 0.00002 0.00019 0.00006 -0.00005 -0.00012 0.00069 -0.00020 -0.00049 -0.00008 0.00010 -0.00013 -0.00109 -0.00051 0.00058 -0.00359 -0.00369 -0.00379 -0.00342 -0.00352 -0.00363 -0.00368 -0.00378 -0.00389 0.00171 0.00205 0.00151 0.00141 0.00175 0.00121 0.00194 0.00228 0.00175 0.00011 0.00013 0.00012 0.00035 0.00038 0.00036 0.00020 0.00023 0.00022 -0.00114 -0.00080 0.00036 0.00037 0.00011 0.00026 0.00014 0.00014 0.00026 0.00017 0.00014 0.00018 0.00017 0.00014 0.00014 0.00016 0.00043 0.00004 0.00006 0.00008 -0.00013 -0.00016 0.00011 0.00021 0.00008 -0.00008 0.00001 -0.00008 -0.00016 0.00033 0.00036 0.00043 -0.00028 -0.00017 -0.00057 -0.00008 -0.00004 0.00019 -0.00005 0.00001 -0.00004 0.00016 0.00035 -0.00049 -0.00011 -0.00015 0.00011 -0.00737 -0.00400 0.00337 -0.00109 -0.00130 -0.00111 -0.00119 -0.00140 -0.00121 -0.00097 -0.00118 -0.00099 0.00053 0.00101 -0.00011 0.00052 0.00101 -0.00012 0.00055 0.00104 -0.00009 -0.00011 -0.00025 -0.00020 0.00014 0.00000 0.00005 -0.00009 -0.00023 -0.00018 3.50704 2.86330 2.57887 2.32943 2.92709 2.88166 2.09055 2.09054 2.91717 2.09507 2.09509 2.08837 2.08837 2.08966 2.08964 2.08770 2.00965 1.94212 1.91643 1.91632 1.90905 1.90920 1.86926 1.95531 1.91274 1.91285 1.91085 1.91088 1.85871 1.85959 1.88012 1.88028 1.96784 1.96765 1.90387 1.93785 1.93785 1.94081 1.88024 1.88225 1.88232 1.87897 2.15056 2.25365 -3.14034 1.02702 -1.02465 3.14158 -3.14156 0.00005 -3.13980 1.01876 -1.01506 -1.02367 3.13489 1.10107 1.02713 -1.09749 -3.13131 3.14119 -1.08312 1.08223 1.02075 3.07963 -1.03821 -1.02159 1.03729 -3.08055 -1.04494 1.04642 -3.14081 1.08077 -3.11106 -1.01511 3.11238 -1.07945 1.01651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000081 0.006347 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.637077e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 6 8 8 5 6 9 10 7 11 12 13 14 15 16 17 1.8564 1.5156 1.3645 1.2325 1.5489 1.5248 1.1062 1.1062 1.5436 1.1086 1.1086 1.105 1.105 1.1057 1.1057 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 5 5 5 6 6 9 4 4 4 7 7 11 2 2 2 4 4 13 5 5 5 15 15 16 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 2 3 3 115.1195 111.2732 109.8001 109.7923 109.3877 109.3984 107.0941 112.0189 109.5874 109.6027 109.4827 109.4898 106.5054 106.5276 107.7026 107.7072 112.765 112.7481 109.1166 111.0352 111.0329 111.1896 107.7324 107.8444 107.8512 107.6479 123.1977 129.153 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 3 6 6 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 13 14 1 1 3 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 -179.9221 58.8524 -58.7141 180.4214 -179.7687 -0.1902 -179.8347 58.4456 -58.0953 -58.5836 179.6967 63.1558 58.9061 -62.8137 -179.3546 179.9469 -62.1161 62.0138 58.455 176.392 -59.4781 -58.5639 59.3731 -176.497 -59.8643 59.9695 -179.9439 61.9155 -178.2507 -58.1641 178.3316 -61.8346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 127.5053 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.607291 0.000000 2.639007 2.287338 0.000000 4.976512 2.394435 4.183804 0.000000 6.362833 3.756205 5.116977 1.526067 0.000000 3.937910 1.420940 2.685856 1.522005 2.522072 0.000000 7.484835 4.912097 6.540337 2.518008 1.520214 3.872719 0.000000 1.744085 1.376061 1.227581 3.677257 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0.58296 -0.10721 -0.02112 0.15623 0.29166 0.02306 0.01167 0.02131 0.00690 0.00600 -0.02935 -0.01740 -0.05654 0.08895 0.11710 0.04779 0.00377 -0.00483 -0.00591 0.00000 0.00001 0.00000 -0.00006 -0.00016 -0.00006 -0.00016 -0.00035 -0.00011 -0.00001 0.00000 0.00002 0.00030 -0.00036 -0.00057 0.03139 -0.06659 0.09405 0.03625 -0.06200 -0.00682 0.00078 -0.04044 -0.00292 -0.14497 -0.00796 -0.11849 0.01770 -0.04518 -0.15006 0.08307 0.11242 0.05171 0.00086 -0.00163 0.01489 -0.00012 0.00918 -0.02342 0.01448 -0.01092 -0.03934 0.09637 -0.01045 0.06085 0.00366 -0.01423 -0.00367 -0.00381 0.09958 -0.01137 -0.00227 0.00020 0.02256 -0.02834 -0.00484 -0.11678 -0.00647 0.02896 0.02399 -0.09246 0.03653 -0.08811 -0.00125 -0.01509 -0.04847 -0.02500 0.00315 -0.03575 -0.00854 -0.00935 -0.07031 0.02801 -0.00006 -0.15618 -0.00211 -0.02421 0.10667 0.09060 -0.14874 0.16590 0.18834 0.18175 0.00779 -1.03303 0.01507 -0.01163 -0.05288 0.21177 0.86991 -0.44870 -0.29429 0.02147 -0.03816 0.00006 -0.00201 -0.00257 0.00857 0.00367 0.01575 -0.00934 -0.00992 -0.00191 -0.00017 0.00060 0.00164 0.00001 -0.00027 -0.00004 -0.00021 0.00115 0.00052 -0.00028 0.00326 0.00033 0.00006 0.00001 -0.00006 0.00037 0.00265 0.00014 -0.00557 -0.00889 0.01784 0.01932 -0.01365 -0.00005 -0.00012 -0.02217 -0.00145 -0.07878 -0.00441 -0.08232 0.01310 -0.03271 -0.12988 0.03744 0.10694 0.04936 0.00186 -0.00246 0.02337 0.00048 0.02567 -0.31655 0.37778 -0.23735 -0.19724 0.67959 -0.24147 1.09647 0.01688 -0.72285 -0.06708 -0.45591 1.36945 0.08122 -0.00432 -0.03976 -0.76560 -0.14982 0.03094 -1.09885 -0.04553 -0.04512 0.05066 -0.56053 0.21241 -1.20919 0.00013 -0.36323 -0.98860 -0.34203 -0.52301 -0.17235 -0.05283 -0.00088 0.01961 0.15305 -0.01054 -0.52661 0.00505 0.31065 -0.85160 -0.58755 0.70228 -0.29804 -0.73631 -0.16978 -0.00438 1.97878 -0.03768 0.03855 0.09206 -0.52023 -1.84450 0.01038 -0.03967 -0.04087 0.16650 -0.00099 0.00587 0.01098 -0.02422 0.00351 -0.08585 0.04468 0.09539 0.07407 -0.00203 0.01046 -0.00486 1 Cl 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 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 Cl 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 O 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 0.74386 1.22398 0.97489 1.00977 1.10236 0.89576 1.79144 1.79512 1.80119 0.22757 0.22726 0.22738 0.78608 0.83296 0.90375 0.70736 0.76912 0.93961 1.13231 0.85936 0.95125 0.85760 0.97430 1.21107 1.26692 0.10343 0.37519 0.44703 1.13255 0.85914 0.98181 0.84246 1.29414 1.05619 1.02776 0.40156 0.19577 0.37004 1.17424 0.81421 0.72697 0.60201 0.85634 0.89111 0.93942 0.03960 0.12804 0.20699 1.17424 0.81431 0.72573 0.58882 0.85998 0.89050 0.92969 0.04977 0.13600 0.18669 1.17434 0.81417 0.75118 0.59627 0.77140 0.86160 0.98767 0.00528 0.09134 0.22297 1.17421 0.81435 0.72688 0.67151 0.88930 0.90857 0.92704 0.15646 0.19332 0.22497 1.17453 0.81420 0.81444 0.29159 0.83520 0.86530 0.78706 0.10188 0.08985 0.17765 0.51576 0.26750 0.51562 0.26922 0.51835 0.28027 0.51841 0.27845 0.51680 0.25339 0.51685 0.25294 0.51495 0.27029 0.51495 0.27038 0.51527 0.26206 3.0464 0.3342 0.0177 3.0648 -58.5939 -59.3505 -53.3772 -3.6842 -0.0096 -0.0338 -1.4867 -2.2433 3.7300 -3.6842 -0.0096 -0.0338 49.2819 -16.8320 0.2091 20.2529 2.4319 0.2061 11.0778 -7.7077 0.0954 0.1049 -2428.7606 -270.5712 -77.2757 15.9076 0.0189 51.8146 0.1709 0.0648 0.1397 -457.3867 -409.0032 -53.1447 0.0757 0.0020 25.2393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.616128 0.000000 2.733309 2.346168 0.000000 5.012162 2.436566 4.297871 0.000000 6.452820 3.837782 5.291610 1.548887 0.000000 4.059130 1.515618 2.817032 1.524770 2.537261 0.000000 7.553729 4.999988 6.725176 2.564045 1.543563 3.914040 0.000000 1.856448 1.364488 1.232489 3.697139 4.956346 2.432021 6.245763 0.000000 5.018675 2.647754 4.678519 1.106196 2.187121 2.160653 2.799964 3.938007 0.000000 5.017961 2.648842 4.679004 1.106193 2.187018 2.160787 2.802400 3.939653 1.779525 0.000000 6.717284 4.150774 5.303407 2.186149 1.108572 2.770544 2.180123 5.126463 3.101007 2.539353 0.000000 6.716552 4.148772 5.299669 2.186367 1.108599 2.768007 2.180234 5.122988 2.541991 3.101080 1.776580 0.000000 4.387138 2.129951 2.764913 2.202260 2.840365 1.105021 4.272925 2.682943 3.103180 2.534755 2.619821 3.169097 0.000000 4.389656 2.130014 2.765197 2.202054 2.839298 1.105025 4.270359 2.682017 2.535006 3.103178 3.171868 2.615892 1.800538 0.000000 7.603237 5.149567 7.015956 2.827570 2.197831 4.240123 1.105723 6.435609 3.160333 2.613512 2.545340 3.106621 4.488761 4.830817 0.000000 7.603439 5.148677 7.013565 2.828366 2.197799 4.238903 1.105719 6.433469 2.611747 3.165531 3.106494 2.544897 4.832007 4.483796 1.786054 0.000000 8.540195 5.949118 7.488096 3.528317 2.198996 4.729809 1.104683 7.131961 3.815943 3.817198 2.523008 2.523687 4.964959 4.962762 1.786490 1.786564 0.000000 5.1609450 0.5324329 0.4886399 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= 103 103 103 103 103 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= 2485 NPrTT= 12129 LenC2= 2284 LenP2D= 7912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.27D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 103 103 103 103 103 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -805.633594220679 -805.293793672264 0.339800548415 -805.791390934298 -0.497597262034 -805.829612107886 -0.038221173588 -805.887844986128 -0.058232878242 -805.908535491765 -0.020690505638 -805.910479657945 -0.001944166179 -805.910531699504 -0.000052041559 -805.910533886658 -0.000002187154 -805.910638102540 -0.000104215883 -805.910636885212 0.000001217329 -805.910638331026 -0.000001445814 -805.910638333567 -0.000000002542 -805.910638344907 -0.000000011340 -805.910638345174 -0.000000000266 -805.910638345204 -0.000000000030 -805.910638345195 0.000000000009 -805.910638345 17 8.034977939615e+02 -2.760735327446e+03 7.217785378804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17068433. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19855896e+00 1.31472604e-01 6.96910462e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019894561 0.025204696 -0.000038428 -0.033653179 0.039101489 0.000078843 -0.010031121 -0.019863250 -0.000159555 -0.007070922 0.004558654 -0.000267170 -0.001963452 0.000192419 -0.000154397 0.029699254 -0.018430733 0.000271136 0.005333822 -0.000567917 0.000254557 0.031812229 -0.018402293 0.000188669 0.000392763 0.002915785 0.006014788 0.000492270 0.003017454 -0.006037315 -0.001092809 -0.005836596 -0.005461253 -0.000727555 -0.005762764 0.005594918 -0.001097525 -0.006586601 -0.003916605 -0.001336699 -0.006699815 0.003863391 0.000933522 0.004657975 -0.005298087 0.001221968 0.004834310 0.005122873 0.006981993 -0.002332812 -0.000056365 0.039101489 0.012014758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -805.920030920879 -805.920089144534 -0.000058223655 -805.920085555143 0.000003589391 -805.920089987506 -0.000004432363 -805.920191850923 -0.000101863418 -805.920191893961 -0.000000043037 -805.920191885488 0.000000008473 -805.920191948999 -0.000000063511 -805.920191957660 -0.000000008662 -805.920191958052 -0.000000000392 -805.920191958099 -0.000000000047 -805.920191958106 -0.000000000007 -805.920191958 12 8.030016666496e+02 -2.743032641407e+03 7.133103924093e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17067547. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -100.713474 -18.842882 -18.803594 -10.085541 -9.978946 -9.915575 -9.913374 -9.895747 -9.192169 -7.017995 -7.004905 -7.003359 -1.050549 -0.977243 -0.780513 -0.744336 -0.683838 -0.603323 -0.543413 -0.531730 -0.466906 -0.462900 -0.436757 -0.425469 -0.397385 -0.390650 -0.371895 -0.336951 -0.335694 -0.317883 -0.312412 -0.300770 -0.290138 -0.289416 -0.281833 -0.262663 -0.066403 -0.049586 0.036332 0.071492 0.076952 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-0.00043 0.01125 0.00079 0.02157 0.11075 0.28607 -0.41381 -0.10730 0.15134 -0.02294 1.38417 -0.31936 -0.00891 0.00413 -0.59839 -1.10743 -0.86284 0.00416 0.00139 -0.77432 -0.06282 -0.00204 0.00531 -0.92949 -0.02381 -0.66638 -0.43840 -0.05361 0.99322 -0.22313 -0.00316 -0.87246 -0.73248 0.46640 -0.18017 -0.01749 0.01235 0.00137 0.01490 0.12047 -0.47064 -0.00709 0.35193 -0.83974 -0.39636 0.78241 -0.44133 -0.67464 -0.14777 0.00216 1.91407 0.00401 0.00139 -0.00297 -0.42791 -1.87357 -0.00014 -0.09967 -0.04010 0.15322 0.00004 0.00762 0.01069 -0.01732 0.00386 -0.08411 0.04698 0.09505 0.07119 0.00877 0.00454 -0.00346 1 Cl 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 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 1 Cl 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 O 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 0.74387 1.22397 0.97497 1.01046 1.09779 0.90991 1.79285 1.79263 1.80120 0.22812 0.22813 0.22788 0.79601 0.79318 0.89821 0.78160 0.77179 0.96656 1.13246 0.85920 0.96180 0.87613 0.96425 1.18098 1.25830 0.12592 0.38007 0.44968 1.13259 0.85909 0.98587 0.84380 1.26604 1.05609 1.04227 0.39172 0.20306 0.37493 1.17427 0.81424 0.72644 0.61429 0.84780 0.88507 0.93888 0.03686 0.12068 0.20642 1.17430 0.81433 0.72383 0.61037 0.84634 0.88238 0.92319 0.05384 0.13884 0.18163 1.17449 0.81411 0.75373 0.63366 0.74239 0.83924 0.98162 0.02467 0.09643 0.22063 1.17425 0.81438 0.72525 0.68569 0.88081 0.90027 0.92132 0.15963 0.19288 0.22617 1.17465 0.81418 0.81144 0.31157 0.82002 0.85039 0.76230 0.09792 0.08618 0.17550 0.51100 0.27111 0.51102 0.27097 0.51341 0.28696 0.51340 0.28711 0.51219 0.24897 0.51220 0.24906 0.51043 0.27536 0.51044 0.27535 0.51077 0.26707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C H H H H H H H H H -0.039117 -0.188786 -0.155445 -0.364969 -0.349058 -0.280964 -0.680646 0.095825 0.217886 0.218010 0.199630 0.199486 0.238832 0.238738 0.214202 0.214209 0.222167 0.00000 1.64502242e+00 -1.12360852e-01 -4.13153671e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1812 -0.2856 -0.0105 4.1910 -61.7355 -59.2061 -53.5916 -2.2444 0.0420 0.0284 -3.5577 -1.0284 4.5861 -2.2444 0.0420 0.0284 70.4866 -22.6275 -0.5668 22.5794 -1.9533 -0.3593 12.5989 -9.5485 -0.2798 -0.0707 -2530.9667 -299.7480 -78.0767 46.2109 3.6565 69.2171 0.2854 3.1015 0.1134 -477.7972 -422.4248 -58.0046 0.2531 1.2816 31.4572 0 -805.920192 6.616E-9 1.617E-4 -2.6450912,-0.7645866,3.4096779,-1.6686502,0.0311928,0.0210933 C01 [X(C5H9Cl1O2)] 1.6450224 -0.1123609 -0.0041315 @ 0.000111737 -0.000098328 0.000182042 0.000095289 -0.000081451 0.000214935 -0.000061344 -0.000391050 0.000315618 0.000042326 -0.000016248 0.000003517 -0.000058906 0.000063145 -0.000022044 -0.000117095 0.000212205 0.000043282 0.000053469 -0.000021728 -0.000000985 -0.000135992 0.000505486 -0.000749373 -0.000010466 0.000010603 0.000068969 -0.000012671 0.000031592 -0.000055622 -0.000003702 -0.000073605 -0.000045888 -0.000001703 -0.000043483 0.000051689 0.000006648 -0.000076162 -0.000032259 0.000018301 -0.000083890 0.000021568 -0.000001924 0.000043564 -0.000051792 0.000005146 0.000041021 0.000050903 0.000070886 -0.000021669 0.000005441 127.5053 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000061140 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 127.5053 0 1 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26698.inp" -scrdir="/scratch/" chk=000061140-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 000061140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 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 (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| 0.000752 0.000171 0.011023 0.004357 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.556586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 420.8003878133 106 240 106 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.616129 0.000000 2.733309 2.346168 0.000000 5.012162 2.436565 4.297871 0.000000 6.452821 3.837782 5.291610 1.548888 0.000000 4.059130 1.515618 2.817032 1.524770 2.537261 0.000000 7.553729 4.999988 6.725176 2.564046 1.543563 3.914040 0.000000 1.856448 1.364488 1.232489 3.697139 4.956346 2.432021 6.245763 0.000000 5.018676 2.647753 4.678519 1.106195 2.187121 2.160653 2.799964 3.938007 0.000000 5.017962 2.648842 4.679004 1.106193 2.187018 2.160787 2.802400 3.939653 1.779525 0.000000 6.717284 4.150773 5.303407 2.186150 1.108573 2.770544 2.180123 5.126462 3.101007 2.539353 0.000000 6.716553 4.148772 5.299669 2.186367 1.108600 2.768007 2.180233 5.122988 2.541990 3.101079 1.776581 0.000000 4.387138 2.129951 2.764913 2.202259 2.840365 1.105020 4.272924 2.682943 3.103179 2.534754 2.619820 3.169097 0.000000 4.389656 2.130015 2.765197 2.202054 2.839298 1.105025 4.270359 2.682017 2.535005 3.103178 3.171868 2.615893 1.800537 0.000000 7.603237 5.149567 7.015956 2.827570 2.197830 4.240122 1.105724 6.435609 3.160333 2.613512 2.545341 3.106621 4.488760 4.830817 0.000000 7.603439 5.148677 7.013565 2.828366 2.197798 4.238903 1.105718 6.433469 2.611748 3.165530 3.106494 2.544897 4.832006 4.483796 1.786053 0.000000 8.540194 5.949117 7.488096 3.528317 2.198996 4.729809 1.104682 7.131961 3.815943 3.817198 2.523009 2.523687 4.964958 4.962762 1.786490 1.786563 0.000000 C5H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,5,4,6,8,1,3,2/CRV:5.3,7.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;;s4;s2s4;s5;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 5.1609461 0.5324328 0.4886399 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= 2485 NPrTT= 12129 LenC2= 2284 LenP2D= 7912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.27D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 103 103 103 103 103 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -805.667130243911 -805.320174645100 0.346955598811 -805.729648299325 -0.409473654225 -805.901068850296 -0.171420550971 -805.900366525328 0.000702324967 -805.919668698067 -0.019302172738 -805.919967290285 -0.000298592218 -805.920030437185 -0.000063146900 -805.920032630147 -0.000002192962 -805.920204078022 -0.000171447875 -805.920204145125 -0.000000067103 -805.920203963674 0.000000181451 -805.920204211000 -0.000000247327 -805.920204215212 -0.000000004211 -805.920204215420 -0.000000000209 -805.920204215435 -0.000000000015 -805.920204215437 -0.000000000001 -805.920204215 17 8.030016564983e+02 -2.743032660766e+03 7.133104122390e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17067723. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17057611. 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= 5671 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= 4.67D-15 1.85D-09 XBig12= 9.66D+01 5.34D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 9.72D+01 3.65D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 1.01D+00 2.41D-01. 50 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 6.90D-04 4.95D-03. 26 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 3.93D-08 2.52D-05. 5 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 6.41D-12 3.00D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 1.85D-09 XBig12= 8.73D-16 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.984 7.198 68.500 -0.022 -0.013 47.680 133.711 17.191 137.769 -0.051 -0.011 75.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.900S Sun Jun 4 07:31:21 2017 -100.71346 -18.84289 -18.80359 -10.08554 -9.97895 -9.91558 -9.91338 -9.89575 -9.19216 -7.01798 -7.00489 -7.00335 -1.05055 -0.97724 -0.78051 -0.74434 -0.68384 -0.60332 -0.54342 -0.53173 -0.46691 -0.46290 -0.43676 -0.42547 -0.39739 -0.39065 -0.37190 -0.33695 -0.33570 -0.31788 -0.31241 -0.30077 -0.29014 -0.28941 -0.28183 -0.26266 -0.06640 -0.04959 0.03633 0.07149 0.07695 0.11285 0.12265 0.13300 0.13910 0.16059 0.16491 0.16860 0.17843 0.18910 0.20833 0.22094 0.23446 0.24219 0.25082 0.26584 0.28903 0.29228 0.31151 0.33181 0.33820 0.34018 0.38260 0.41505 0.41588 0.45506 0.46828 0.48173 0.58441 0.62121 0.63083 0.63892 0.70761 0.70956 0.74312 0.80691 0.81960 0.83997 0.88793 0.91464 0.92224 0.96101 0.97446 1.00509 1.06920 1.08595 1.09890 1.11454 1.13420 1.15972 1.21247 1.37835 1.57939 1.66412 5.86545 5.87833 5.89231 8.72948 22.30468 22.45604 22.55205 22.61739 22.64137 41.45705 41.46395 217.61971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C H H H H H H H H H -0.039134 -0.188797 -0.155469 -0.364966 -0.349067 -0.280948 -0.680646 0.095867 0.217884 0.218009 0.199631 0.199487 0.238827 0.238732 0.214207 0.214214 0.222170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O C C C C C -0.039134 -0.188797 -0.155469 0.070927 0.050051 0.196611 -0.030055 0.095867 0.00000 1.64891613e+00 -7.70820909e-03 -1.62467057e-05 9.89837135e+01 7.19806018e+00 6.84999453e+01 -2.22667020e-02 -1.29081976e-02 4.76795775e+01 -5.0116 -0.0007 -0.0004 0.0016 6.0078 9.3701 39.3159 59.7293 83.3030 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 37.8369 59.6855 83.2910 114.0623 161.4207 216.5799 233.1111 247.4636 401.9543 422.0842 444.1809 615.6423 743.4569 765.2196 800.1244 858.6212 906.4166 933.0913 1039.6215 1060.9660 1087.6789 1125.7925 1140.8267 1210.9476 1273.0961 1274.8846 1288.6777 1343.7539 1369.1040 1396.2275 1467.2373 1472.2792 1479.0342 1479.0924 1490.1135 1695.4615 2974.1340 2981.0339 3000.9220 3012.9102 3018.8879 3057.1433 3078.0591 3082.1008 3092.7980 4.1130 1.9903 5.3195 2.1703 3.1652 4.3008 1.1463 6.4046 3.6513 9.7547 5.4953 11.7406 1.0708 9.7680 1.1374 8.6262 1.8185 1.1654 3.3596 5.8460 2.6575 2.6494 1.4161 1.3734 1.2836 1.1714 1.0745 1.4059 1.4963 1.2118 1.0880 1.0694 1.0603 1.0414 1.0912 11.9210 1.0588 1.0365 1.0601 1.0563 1.1009 1.1038 1.1018 1.0995 1.1089 0.0035 0.0042 0.0217 0.0166 0.0486 0.1189 0.0367 0.2311 0.3476 1.0239 0.6388 2.6218 0.3487 3.3700 0.4290 3.7469 0.8803 0.5978 2.1394 3.8771 1.8523 1.9784 1.0859 1.1866 1.2257 1.1217 1.0514 1.4957 1.6525 1.3918 1.3801 1.3658 1.3666 1.3423 1.4275 20.1901 5.5183 5.4271 5.6245 5.6495 5.9114 6.0784 6.1506 6.1537 6.2496 1.3419 0.0140 0.4699 0.0391 3.3519 1.7831 0.1449 14.1380 4.2108 9.9556 22.0375 10.5067 9.9481 94.4603 0.2670 6.3493 0.0844 0.5696 43.6261 534.1062 110.1834 3.3690 2.8357 0.0181 3.4513 0.1538 0.1294 1.9095 18.1024 7.0321 1.4929 0.5817 5.9948 13.8280 21.8871 343.5012 29.9570 28.4250 13.2128 30.8437 8.8400 2.5764 38.8115 44.2689 71.0567 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 0.03 0.07 -0.12 0.03 -0.07 0.12 0.03 -0.09 0.15 -0.15 0.09 -0.15 -0.15 -0.05 0.12 -0.35 0.05 -0.12 -0.35 -0.07 0.16 0.34 0.08 -0.16 0.34 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.04 0.09 0.18 -0.28 -0.09 -0.18 -0.28 -0.08 -0.24 0.35 0.08 0.24 0.35 0.02 -0.06 -0.01 -0.02 0.06 -0.01 -0.10 -0.27 -0.18 0.10 0.27 -0.18 0.00 0.00 0.29 -0.13 0.13 0.00 -0.03 -0.20 0.00 0.19 -0.05 0.00 0.05 -0.14 0.00 -0.05 0.06 0.00 -0.01 -0.22 0.00 0.12 0.28 0.00 0.04 -0.07 0.00 0.13 -0.14 -0.01 0.13 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