Gaussian 09 GINC-KIMIK2065 CBGUSER 000088712 EM64L-G09RevD.01 16-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 175.54809999999998 0 1 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27393.inp" -scrdir="/scratch/" chk=000088712.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 000088712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 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 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 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 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 R21 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 9 12 21 12 5 6 7 9 13 14 10 15 11 16 10 11 12 17 18 19 20 1.7812 1.3613 0.981 1.2353 1.4914 1.3948 1.3948 1.5338 1.0985 1.0985 1.3949 1.0869 1.3949 1.0869 1.3949 1.3949 1.4544 1.0948 1.0947 1.0868 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 5 5 6 4 4 4 9 9 13 4 4 10 4 4 11 10 10 11 1 1 1 5 5 17 6 6 8 7 7 8 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 6 7 7 9 13 14 13 14 14 10 15 15 11 16 16 11 12 12 5 17 18 17 18 18 8 19 19 8 20 20 3 8 8 111.8353 119.9807 120.0228 119.9964 114.3201 109.2078 109.0702 109.4036 109.4098 105.0156 120.0108 120.6907 119.2983 120.0009 120.6758 119.3231 120.0001 120.0136 119.9863 111.5399 107.5295 107.6457 110.9724 110.9678 108.0183 119.9912 118.8743 121.1345 120.0006 117.574 122.4254 122.0965 112.4744 125.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 15 15 4 4 16 16 11 11 12 12 10 10 12 12 10 10 11 11 2 2 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 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 3 8 9 13 14 9 13 14 10 15 10 15 11 16 11 16 1 17 18 1 17 18 1 17 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 2 3 2 3 -0.0269 -179.9618 -89.9547 32.9685 147.2189 89.9998 -147.077 -32.8266 179.9546 0.0946 0.0001 -179.8599 -179.9498 -0.0898 0.0047 179.8648 -178.9033 -59.03 61.0793 58.2796 178.153 -61.7377 -56.2612 63.6121 -176.2786 -0.0048 -179.9817 179.8571 -0.1198 -0.0047 179.9851 -179.8667 0.1231 0.0048 179.9812 179.9147 -0.1089 0.0 -179.9893 -179.91 0.1007 179.9432 0.0109 -0.1468 179.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4027 LenP2D= 13900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.16D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00880 0.01370 0.01628 0.01633 0.01917 0.02136 0.02156 0.02157 0.02157 0.02157 0.02157 0.02162 0.02203 0.04431 0.04460 0.05616 0.05625 0.09047 0.12556 0.14204 0.15999 0.16000 0.16000 0.16036 0.16036 0.16365 0.19163 0.22003 0.22272 0.22711 0.23134 0.24391 0.24986 0.25062 0.25316 0.27960 0.29606 0.33848 0.33861 0.33960 0.34271 0.34348 0.35175 0.35185 0.35207 0.35398 0.38953 0.42227 0.42756 0.46475 0.46484 0.46593 0.48918 0.51322 0.51655 0.89262 RFO step: Lambda=-1.12184894D-05. 1 2 3 0.00227995 0.00000449 0.00000000 0.00000577 0.00000399 0.00000399 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D40 D41 D42 D43 D44 D45 3.56902 2.65524 1.88121 2.37414 2.87828 2.68542 2.68451 2.91094 2.08769 2.08765 2.65962 2.07294 2.66174 2.07302 2.68283 2.68138 2.81125 2.08007 2.08006 2.06939 2.06677 1.89690 2.10612 2.10611 2.07048 1.91822 1.93329 1.93357 1.89927 1.89942 1.87911 2.10916 2.08460 2.08938 2.11174 2.08362 2.08778 2.09016 2.06195 2.13106 1.92332 1.84463 1.84469 1.96018 1.96035 1.92359 2.09390 2.11984 2.06943 2.09093 2.11389 2.07835 2.11950 1.96664 2.19705 -0.00112 3.13991 -1.55221 0.54713 2.63127 1.55566 -2.62819 -0.54405 3.11168 -0.04021 0.00314 3.13443 -3.11172 0.04015 -0.00317 -3.13449 3.13926 -1.09240 1.08756 1.01944 3.07096 -1.03226 -1.02366 1.02786 -3.07536 -0.00172 3.13501 -3.13299 0.00374 0.00178 -3.13533 3.13307 -0.00404 0.00027 -3.13660 3.13666 -0.00021 -0.00030 3.13690 -3.13647 0.00073 -3.13691 0.00409 -0.00065 3.14035 0.00096 -0.00007 -0.00080 -0.00141 0.00001 -0.00038 -0.00047 -0.00026 -0.00014 -0.00015 0.00008 -0.00022 0.00015 -0.00021 -0.00041 -0.00023 -0.00097 -0.00024 -0.00025 -0.00011 -0.00015 -0.00021 -0.00011 -0.00009 0.00021 0.00034 -0.00010 -0.00013 -0.00003 -0.00001 -0.00008 -0.00009 0.00007 0.00001 -0.00017 0.00010 0.00007 -0.00003 0.00028 -0.00025 0.00009 -0.00018 -0.00015 0.00013 0.00009 -0.00001 0.00003 -0.00024 0.00021 0.00006 -0.00034 0.00028 0.00027 -0.00036 0.00009 0.00000 0.00002 -0.00001 0.00011 -0.00014 0.00002 0.00014 -0.00011 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00006 0.00009 -0.00005 -0.00013 0.00003 0.00006 -0.00002 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00310 0.00098 0.00029 -0.00031 0.00001 -0.00022 -0.00025 -0.00047 -0.00035 -0.00035 -0.00037 -0.00005 -0.00041 -0.00005 0.00004 -0.00017 -0.00038 -0.00030 -0.00030 -0.00010 -0.00013 -0.00012 -0.00010 -0.00014 0.00022 -0.00116 0.00027 0.00025 -0.00012 -0.00008 0.00089 -0.00011 -0.00024 0.00035 -0.00003 -0.00023 0.00026 0.00017 -0.00011 -0.00006 -0.00064 -0.00132 -0.00124 0.00078 0.00078 0.00140 -0.00012 0.00052 -0.00040 -0.00014 0.00064 -0.00050 -0.00096 0.00031 0.00066 -0.00001 -0.00003 0.00046 -0.00028 0.00116 -0.00035 -0.00110 0.00035 -0.00108 -0.00103 -0.00028 -0.00023 0.00108 0.00103 0.00028 0.00023 -0.00060 -0.00217 0.00088 -0.00012 -0.00170 0.00135 -0.00108 -0.00265 0.00039 0.00001 0.00022 -0.00004 0.00017 -0.00002 -0.00021 0.00003 -0.00016 0.00026 0.00006 0.00016 -0.00004 -0.00025 -0.00006 -0.00015 0.00005 0.00016 0.00014 0.00006 0.00004 0.00340 -0.00020 -0.00170 -0.00138 0.00031 -0.00055 -0.00074 -0.00067 -0.00023 -0.00024 0.00044 -0.00056 0.00065 -0.00052 -0.00074 -0.00024 -0.00235 -0.00056 -0.00058 -0.00019 -0.00033 -0.00177 -0.00036 -0.00027 0.00069 0.00234 -0.00031 -0.00056 0.00043 0.00051 -0.00247 -0.00033 0.00042 -0.00009 -0.00071 0.00049 0.00022 -0.00019 0.00108 -0.00089 0.00008 -0.00149 -0.00132 0.00098 0.00077 0.00071 0.00016 -0.00153 0.00138 0.00039 -0.00217 0.00179 0.00162 -0.00176 0.00014 -0.00025 0.00088 -0.00059 0.00127 -0.00239 0.00115 0.00301 -0.00065 0.00127 0.00119 -0.00041 -0.00049 -0.00124 -0.00120 0.00044 0.00048 0.00323 0.00204 0.00435 0.00189 0.00070 0.00301 0.00432 0.00312 0.00544 0.00016 -0.00003 0.00023 0.00004 -0.00022 0.00003 -0.00025 0.00000 0.00008 0.00027 0.00059 0.00078 -0.00005 -0.00030 -0.00059 -0.00084 -0.00074 0.00046 -0.00021 0.00099 0.00650 0.00078 -0.00141 -0.00169 0.00033 -0.00077 -0.00099 -0.00114 -0.00058 -0.00059 0.00007 -0.00061 0.00025 -0.00057 -0.00070 -0.00041 -0.00273 -0.00086 -0.00088 -0.00029 -0.00045 -0.00188 -0.00047 -0.00041 0.00091 0.00117 -0.00004 -0.00032 0.00031 0.00043 -0.00158 -0.00043 0.00018 0.00025 -0.00074 0.00026 0.00048 -0.00001 0.00097 -0.00096 -0.00056 -0.00280 -0.00256 0.00174 0.00153 0.00208 0.00003 -0.00101 0.00098 0.00025 -0.00154 0.00129 0.00066 -0.00146 0.00080 -0.00026 0.00086 -0.00013 0.00099 -0.00122 0.00079 0.00191 -0.00030 0.00019 0.00016 -0.00069 -0.00072 -0.00016 -0.00018 0.00072 0.00070 0.00264 -0.00014 0.00524 0.00177 -0.00101 0.00436 0.00324 0.00046 0.00584 0.00017 0.00018 0.00020 0.00021 -0.00023 -0.00018 -0.00021 -0.00016 0.00034 0.00033 0.00075 0.00074 -0.00030 -0.00036 -0.00074 -0.00080 -0.00058 0.00060 -0.00015 0.00102 3.57552 2.65602 1.87980 2.37245 2.87861 2.68466 2.68352 2.90980 2.08711 2.08706 2.65969 2.07233 2.66198 2.07245 2.68213 2.68097 2.80852 2.07921 2.07918 2.06910 2.06632 1.89501 2.10565 2.10569 2.07138 1.91939 1.93325 1.93325 1.89958 1.89985 1.87753 2.10872 2.08478 2.08963 2.11100 2.08388 2.08826 2.09015 2.06292 2.13010 1.92276 1.84183 1.84214 1.96192 1.96189 1.92567 2.09393 2.11883 2.07041 2.09118 2.11236 2.07964 2.12015 1.96519 2.19784 -0.00138 3.14076 -1.55234 0.54812 2.63005 1.55645 -2.62628 -0.54435 3.11187 -0.04005 0.00244 3.13371 -3.11187 0.03998 -0.00245 -3.13378 -3.14128 -1.09254 1.09280 1.02121 3.06995 -1.02790 -1.02042 1.02832 -3.06952 -0.00155 3.13519 -3.13279 0.00395 0.00155 -3.13551 3.13286 -0.00420 0.00061 -3.13627 3.13740 0.00053 -0.00060 3.13654 -3.13721 -0.00006 -3.13748 0.00469 -0.00080 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001406 0.000258 0.009803 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125125e-05 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 R21 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 9 12 21 12 5 6 7 9 13 14 10 15 11 16 10 11 12 17 18 19 20 1.8886 1.4051 0.9955 1.2563 1.5231 1.4211 1.4206 1.5404 1.1048 1.1047 1.4074 1.097 1.4085 1.097 1.4197 1.4189 1.4876 1.1007 1.1007 1.0951 1.0937 -DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 5 5 6 4 4 4 9 9 13 4 4 10 4 4 11 10 10 11 1 1 1 5 5 17 6 6 8 7 7 8 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 6 7 7 9 13 14 13 14 14 10 15 15 11 16 16 11 12 12 5 17 18 17 18 18 8 19 19 8 20 20 3 8 8 108.6841 120.672 120.6711 118.6295 109.906 110.7692 110.7853 108.8204 108.8287 107.6653 120.8458 119.4391 119.7125 120.9939 119.3825 119.621 119.7576 118.141 122.1006 110.1981 105.6895 105.6931 112.3103 112.32 110.2135 119.9715 121.4581 118.5698 119.8014 121.1172 119.081 121.4383 112.6803 125.8814 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 15 15 4 4 16 16 11 11 12 12 10 10 12 12 10 10 11 2 2 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 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 3 8 9 13 14 9 13 14 10 15 10 15 11 16 11 16 1 17 18 1 17 18 1 17 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 2 3 2 -0.0641 179.9034 -88.9352 31.3483 150.7606 89.1325 -150.584 -31.1717 178.2862 -2.3038 0.1797 179.5896 -178.2882 2.3006 -0.1817 -179.5928 -180.1335 -62.5901 62.3126 58.4096 175.9529 -59.1443 -58.6514 58.8919 -176.2053 -0.0985 179.6229 -179.5069 0.2145 0.1021 -179.6411 179.5119 -0.2313 0.0154 -179.714 179.7172 -0.0122 -0.0171 179.7314 -179.7066 0.0418 -179.7315 0.2343 -0.0371 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74381 1.22407 0.97363 1.01215 1.08161 0.91947 1.78336 1.80318 1.80220 0.22865 0.22747 0.22753 0.67968 0.92706 0.91462 0.53734 0.96467 0.95803 1.13227 0.85947 0.94867 0.87207 1.06987 1.14531 1.26678 0.27374 0.35215 0.51002 1.13249 0.85920 0.97275 0.84896 1.22693 1.14158 1.02476 0.36116 0.30442 0.37383 1.17438 0.81394 0.76234 0.35654 0.91517 0.93442 0.75125 -0.15853 -0.25345 0.19162 1.17421 0.81415 0.72323 0.66964 0.87326 0.95390 0.87785 0.08484 0.22655 0.11776 1.17435 0.81400 0.75197 0.54185 0.92973 0.93842 0.76965 0.09121 0.15249 0.24459 1.17435 0.81398 0.75135 0.54278 0.93107 0.93757 0.76890 0.09060 0.15381 0.24564 1.17426 0.81393 0.75785 0.40281 0.89773 0.94310 0.81470 -0.05857 -0.21272 0.22688 1.17434 0.81416 0.73307 0.75622 0.73503 0.98529 0.92157 0.04809 0.31682 0.14889 1.17437 0.81396 0.75526 0.55008 0.93524 0.95268 0.73649 0.08911 0.14257 0.20905 1.17437 0.81395 0.75517 0.55235 0.93683 0.95343 0.73497 0.04340 0.14559 0.21333 1.17453 0.81384 0.80870 0.17503 0.93697 0.80743 0.74348 0.15002 0.10096 0.17163 0.51415 0.24906 0.51404 0.24957 0.51933 0.23082 0.51966 0.23185 0.51416 0.21038 0.51414 0.21080 0.51452 0.21030 0.51519 0.20548 0.47621 0.13577 -0.3878 -1.4906 0.0126 1.5402 -89.2998 -73.1015 -77.7366 9.0741 1.1004 0.7666 -9.2538 6.9445 2.3094 9.0741 1.1004 0.7666 -246.3749 2.5862 6.2526 -30.8131 -43.2019 6.2012 -39.9182 0.8169 4.5577 -4.3127 -4646.3876 -396.9509 -164.2940 225.4274 110.1835 4.8388 -0.3196 43.6484 -0.8123 -809.7330 -744.5305 -102.4196 19.1786 15.0068 -0.2716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.038897 0.000000 9.130838 2.322529 0.000000 4.197559 5.069239 5.149845 0.000000 2.819356 6.557116 6.645796 1.523119 0.000000 5.026871 4.856109 4.309319 1.421064 2.558824 0.000000 5.029757 4.193572 4.890017 1.420581 2.558397 2.443768 0.000000 6.920044 2.408187 2.445887 2.845285 4.368056 2.448000 2.446200 0.000000 1.888643 7.196636 7.283617 2.508068 1.540403 3.348537 3.349992 5.080928 0.000000 6.345987 3.711950 2.903037 2.459912 3.855541 1.407411 2.823614 1.419693 4.571785 0.000000 6.349993 2.785067 3.714393 2.462266 3.857375 2.827078 1.408531 1.418925 4.574771 2.455307 0.000000 8.376670 1.405092 1.256341 4.332310 5.855010 3.792535 3.824635 1.487649 6.517970 2.494164 2.543601 0.000000 2.964824 7.181305 6.978822 2.175719 1.104759 2.715312 3.424305 4.878958 2.165946 4.101670 4.605908 6.333339 0.000000 2.967196 6.869996 7.252940 2.175906 1.104737 3.425454 2.714535 4.878493 2.166039 4.604254 4.102524 6.347569 1.783718 0.000000 4.874378 5.833184 4.972554 2.180612 2.760447 1.096954 3.438590 3.441075 3.431113 2.171300 3.924009 4.664528 2.509794 3.748724 0.000000 4.878835 4.834227 5.850765 2.179596 2.758959 3.438323 1.096996 3.439145 3.432879 3.920588 2.171354 4.711401 3.746294 2.507184 4.345596 0.000000 2.429596 6.935414 7.312574 2.807138 2.207213 3.814959 3.185925 5.061680 1.100727 4.834196 4.354507 6.438899 3.100407 2.527527 4.145167 3.057227 0.000000 2.429641 7.244315 7.033897 2.805045 2.207327 3.181674 3.813725 5.058935 1.100719 4.348926 4.834496 6.421306 2.529139 3.100645 3.053011 4.144693 1.805669 0.000000 7.115325 4.049521 2.564518 3.459930 4.745300 2.188296 3.918448 2.168339 5.396013 1.095074 3.438264 2.668094 4.823363 5.565843 2.522677 5.015394 5.737989 5.008447 0.000000 7.114098 2.415965 4.013387 3.458096 4.741427 3.920656 2.184568 2.172107 5.393829 3.440697 1.093688 2.757905 5.562339 4.817171 5.017569 2.516003 5.008445 5.734365 4.330367 0.000000 9.995542 0.995494 2.382769 6.014366 7.515754 5.689242 5.184565 3.262092 8.140213 4.447093 3.776621 1.965064 8.103890 7.853000 6.610292 5.826194 7.883284 8.132862 4.590849 3.380684 0.000000 2.9295467 0.2673269 0.2533042 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= 139 139 139 139 140 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4017 LenP2D= 13785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.12D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 139 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.928081581890 -957.915854195514 0.012227386376 -958.056719387868 -0.140865192354 -957.663939123932 0.392780263935 -958.119755451501 -0.455816327569 -958.154392700123 -0.034637248622 -958.155752669759 -0.001359969636 -958.155783575076 -0.000030905317 -958.155788533255 -0.000004958179 -958.155794691424 -0.000006158169 -958.155794824214 -0.000000132790 -958.155794735722 0.000000088492 -958.155795038511 -0.000000302789 -958.155795054870 -0.000000016359 -958.155795055356 -0.000000000486 -958.155795055394 -0.000000000038 -958.155795055406 -0.000000000011 -958.155795055 17 9.552568429888e+02 -3.679857696573e+03 1.054556053511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52555100e-01 -5.86431832e-01 4.94889682e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.037798316 -0.000697573 0.007188037 -0.003254573 -0.031110266 -0.000215917 -0.019946343 0.027625579 -0.002864167 0.014307129 -0.000260014 -0.001484715 0.012759576 -0.000164025 0.011361816 -0.005832682 0.009253313 -0.001934796 -0.004552349 -0.007877518 -0.001636697 -0.002397152 -0.005134618 -0.000070621 -0.034799404 0.000597632 -0.007581715 0.002953591 0.016824771 -0.000118829 0.008999279 -0.018470171 0.000978467 0.005333042 0.005152700 0.000654502 0.003787220 0.005367497 0.000333331 0.003774854 -0.005414936 0.000260905 0.004262991 0.004544971 0.001088961 0.004325897 -0.004548879 0.001168775 -0.001521815 -0.004167060 -0.002034686 -0.001255117 0.004228592 -0.002067699 -0.006991257 0.002259154 -0.000782878 -0.007784436 -0.000556450 -0.000894976 -0.009966768 0.002547301 -0.001347097 0.037798316 0.010424928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.167436770310 -958.167688952869 -0.000252182559 -958.167638042485 0.000050910384 -958.167699427542 -0.000061385057 -958.167702022708 -0.000002595166 -958.167645783233 0.000056239474 -958.167645871627 -0.000000088394 -958.167645880149 -0.000000008522 -958.167646077569 -0.000000197420 -958.167646102100 -0.000000024530 -958.167646103994 -0.000000001894 -958.167646104067 -0.000000000074 -958.167646104090 -0.000000000023 -958.167646104 13 9.544348448318e+02 -3.653899605169e+03 1.042072091476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 V V V V V V V V V V V V V V -100.689184 -18.816192 -18.770451 -10.044053 -9.965358 -9.943342 -9.940157 -9.929567 -9.928983 -9.927191 -9.927067 -9.926525 -9.167927 -6.993613 -6.980095 -6.979907 -1.020530 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74383 1.22404 0.97394 1.01232 1.08138 0.92792 1.78219 1.80296 1.80233 0.22931 0.22784 0.22786 0.65751 0.92028 0.91232 0.57417 0.98344 0.98302 1.13236 0.85939 0.95254 0.89261 1.04887 1.13124 1.26525 0.27290 0.36960 0.51564 1.13254 0.85915 0.97612 0.85786 1.22171 1.12498 1.02545 0.36953 0.30377 0.37927 1.17445 0.81399 0.75955 0.40506 0.89824 0.92044 0.74472 -0.14558 -0.24902 0.19748 1.17425 0.81419 0.72368 0.67967 0.85895 0.95360 0.87024 0.08711 0.24849 0.10115 1.17439 0.81403 0.75142 0.55872 0.92016 0.92919 0.76500 0.08298 0.14232 0.24701 1.17439 0.81403 0.75100 0.55896 0.91990 0.92875 0.76536 0.08321 0.14087 0.24862 1.17434 0.81400 0.75489 0.44591 0.87812 0.93193 0.80446 -0.06838 -0.21581 0.23114 1.17450 0.81411 0.73648 0.76606 0.67974 0.97908 0.91433 0.07895 0.29619 0.14137 1.17441 0.81399 0.75515 0.56817 0.92665 0.94281 0.73278 0.08474 0.13661 0.21294 1.17441 0.81399 0.75484 0.56831 0.92633 0.94319 0.73375 0.05282 0.14135 0.21498 1.17465 0.81386 0.80744 0.23454 0.91613 0.79370 0.72829 0.14239 0.09453 0.17846 0.51023 0.25057 0.51033 0.25077 0.51456 0.24280 0.51471 0.24393 0.51108 0.21464 0.51105 0.21410 0.50992 0.21717 0.51116 0.21301 0.47153 0.14241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C C C H H H H H H H H H -0.066673 -0.440408 -0.250378 0.480679 -0.511317 -0.385229 -0.385074 0.249404 -0.580816 -0.348255 -0.323966 0.116013 0.239197 0.238907 0.242636 0.241352 0.274278 0.274851 0.272914 0.275831 0.386055 0.00000 -2.54264772e-01 -5.30985793e-01 7.14395473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6463 -1.3496 0.1816 1.5074 -91.7922 -73.6592 -78.3232 7.8296 2.1202 0.8026 -10.5339 7.5990 2.9350 7.8296 2.1202 0.8026 -267.4149 1.8260 9.5935 -28.8682 -41.0792 11.8455 -40.8452 0.4884 6.4332 -4.4694 -4846.5606 -409.2607 -182.3382 195.5236 149.7833 -9.6157 1.1146 54.5731 0.8967 -842.9640 -774.3900 -106.8866 22.5453 18.0806 -3.8954 0 -958.1676461 7.129E-9 4.273E-4 -7.8317295,5.6496546,2.1820749,5.8211183,1.5762908,0.5967101 C01 [X(C9H9Cl1O2)] -0.2542648 -0.5309858 0.0714395 @ 0.000965295 -0.000011519 0.000053577 -0.000490328 -0.000095166 -0.000079262 0.000837744 -0.001124924 0.000121428 -0.000787887 -0.000092021 -0.000018910 0.000124320 0.000018414 -0.000624990 0.000549917 0.000082158 0.000117001 0.000681565 -0.000119607 0.000147617 -0.000552583 0.000321006 -0.000062870 -0.001507757 0.000000693 -0.000034601 -0.000474219 -0.000535974 -0.000068117 -0.000732268 0.000378596 -0.000129710 -0.000187831 0.001129702 -0.000042009 -0.000026111 -0.000222470 0.000092908 -0.000029229 0.000231850 0.000098110 -0.000133940 -0.000180095 -0.000022148 -0.000114481 0.000174289 -0.000028608 0.000255535 0.000154096 0.000124844 0.000256014 -0.000137315 0.000156476 0.000234105 0.000022234 0.000042729 0.000328541 -0.000021372 0.000054704 0.000803598 0.000027422 0.000101830 175.54809999999998 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000088712 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14514.inp" -scrdir="/scratch/" chk=000088712-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 000088712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 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 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 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 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| 0.001477 0.000424 0.017700 0.005752 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.471895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.2250352049 146 336 146 48 48 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 21 21 21 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 0 175.54809999999998 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.038896 0.000000 9.130838 2.322528 0.000000 4.197559 5.069239 5.149846 0.000000 2.819356 6.557115 6.645797 1.523119 0.000000 5.026871 4.856108 4.309319 1.421064 2.558824 0.000000 5.029756 4.193571 4.890017 1.420580 2.558397 2.443768 0.000000 6.920044 2.408186 2.445887 2.845285 4.368056 2.447999 2.446200 0.000000 1.888643 7.196636 7.283617 2.508068 1.540403 3.348537 3.349992 5.080927 0.000000 6.345987 3.711949 2.903037 2.459913 3.855542 1.407411 2.823614 1.419692 4.571785 0.000000 6.349993 2.785066 3.714393 2.462267 3.857375 2.827078 1.408531 1.418925 4.574771 2.455308 0.000000 8.376670 1.405091 1.256342 4.332310 5.855010 3.792535 3.824635 1.487649 6.517970 2.494164 2.543601 0.000000 2.964823 7.181304 6.978822 2.175718 1.104758 2.715312 3.424304 4.878958 2.165946 4.101670 4.605908 6.333339 0.000000 2.967196 6.869995 7.252940 2.175905 1.104736 3.425454 2.714535 4.878493 2.166039 4.604254 4.102524 6.347569 1.783718 0.000000 4.874377 5.833183 4.972554 2.180612 2.760447 1.096955 3.438589 3.441074 3.431113 2.171299 3.924010 4.664528 2.509795 3.748725 0.000000 4.878835 4.834227 5.850765 2.179596 2.758959 3.438323 1.096996 3.439146 3.432879 3.920588 2.171354 4.711401 3.746293 2.507184 4.345596 0.000000 2.429595 6.935414 7.312574 2.807138 2.207213 3.814959 3.185925 5.061681 1.100726 4.834196 4.354508 6.438899 3.100407 2.527527 4.145167 3.057227 0.000000 2.429641 7.244315 7.033897 2.805045 2.207327 3.181673 3.813725 5.058935 1.100719 4.348926 4.834496 6.421307 2.529138 3.100646 3.053011 4.144694 1.805669 0.000000 7.115325 4.049520 2.564518 3.459930 4.745300 2.188296 3.918447 2.168338 5.396012 1.095074 3.438264 2.668094 4.823363 5.565843 2.522676 5.015394 5.737989 5.008447 0.000000 7.114098 2.415965 4.013388 3.458097 4.741427 3.920656 2.184569 2.172108 5.393829 3.440698 1.093689 2.757905 5.562340 4.817172 5.017569 2.516004 5.008446 5.734366 4.330367 0.000000 9.995542 0.995495 2.382769 6.014366 7.515754 5.689242 5.184566 3.262092 8.140213 4.447094 3.776621 1.965064 8.103890 7.852999 6.610292 5.826194 7.883284 8.132863 4.590850 3.380684 0.000000 C9H9ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21ClOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9295471 0.2673269 0.2533043 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= 4465 NPrTT= 22433 LenC2= 4017 LenP2D= 13785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.12D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 138 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.950128565449 -957.911609118181 0.038519447268 -958.064676988476 -0.153067870295 -958.032628605130 0.032048383346 -958.153045783147 -0.120417178016 -958.166807958531 -0.013762175384 -958.167482488744 -0.000674530213 -958.167701483788 -0.000218995045 -958.167709131810 -0.000007648022 -958.167655318314 0.000053813496 -958.167654879879 0.000000438435 -958.167655614281 -0.000000734401 -958.167655690259 -0.000000075979 -958.167655740209 -0.000000049950 -958.167655744101 -0.000000003892 -958.167655744343 -0.000000000242 -958.167655744352 -0.000000000009 -958.167655744331 0.000000000021 -958.167655744 18 9.544348145396e+02 -3.653899547703e+03 1.042072042214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 3.58D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 8.44D+01 2.00D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 4.90D-01 1.34D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 3.60D-04 2.93D-03. 45 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 6.26D-08 3.74D-05. 8 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 3.73D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 8.33D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.302 -1.183 103.675 11.480 -0.624 57.153 310.912 -12.698 229.364 30.943 -3.678 86.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.500S 2017-06-16T00:18:36.000+02:00 -100.68919 -18.81619 -18.77045 -10.04405 -9.96536 -9.94334 -9.94016 -9.92957 -9.92898 -9.92719 -9.92707 -9.92653 -9.16793 -6.99362 -6.98010 -6.97991 -1.02053 -0.93947 -0.80689 -0.77777 -0.73281 -0.69788 -0.67580 -0.60985 -0.57597 -0.56512 -0.53600 -0.48976 -0.45184 -0.43978 -0.41817 -0.41218 -0.40527 -0.40404 -0.39394 -0.39000 -0.36795 -0.34618 -0.33976 -0.33483 -0.32411 -0.31472 -0.28152 -0.25852 -0.25540 -0.24851 -0.24295 -0.23995 -0.09996 -0.05880 -0.03086 -0.00302 0.03365 0.07828 0.08227 0.08699 0.09439 0.12449 0.13383 0.13941 0.14517 0.14666 0.16107 0.16721 0.17801 0.19891 0.20881 0.21032 0.23974 0.24421 0.25121 0.26258 0.26306 0.27875 0.29691 0.31003 0.32345 0.33732 0.34788 0.35251 0.36536 0.37027 0.37354 0.38492 0.39919 0.40680 0.41523 0.42373 0.43168 0.45221 0.47542 0.48741 0.50469 0.52070 0.55414 0.58751 0.60710 0.62554 0.63555 0.64759 0.65480 0.67798 0.70331 0.71555 0.72330 0.73809 0.78756 0.80288 0.82314 0.84035 0.86336 0.88164 0.91459 0.93392 0.95829 0.98576 1.01207 1.03578 1.06403 1.06917 1.08068 1.10021 1.14237 1.18372 1.23707 1.34818 1.35304 1.45856 1.57135 1.71501 5.90279 5.90373 5.92031 8.66654 22.26485 22.45194 22.50650 22.55511 22.56608 22.62827 22.64234 22.70441 22.76144 41.45382 41.53710 217.54281 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 21 Cl O O C C C C C C C C C H H H H H H H H H -0.066673 -0.440410 -0.250382 0.480669 -0.511313 -0.385243 -0.385073 0.249414 -0.580829 -0.348273 -0.323942 0.116019 0.239197 0.238909 0.242639 0.241357 0.274282 0.274857 0.272915 0.275825 0.386054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.066673 -0.054356 -0.250382 0.480669 -0.033206 -0.142604 -0.143716 0.249414 -0.031690 -0.075358 -0.048117 0.116019 0.00000 -2.61191495e-01 -5.28428101e-01 6.51410737e-02 1.85301588e+02 -1.18322488e+00 1.03674945e+02 1.14801343e+01 -6.24476032e-01 5.71531241e+01 0.0014 0.0014 0.0020 1.5739 6.7023 22.4678 38.1928 51.3252 73.6389 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 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|A|A|A 37.7606 51.3053 73.5200 79.3660 148.8316 184.3081 213.2286 304.3206 340.1565 374.8137 406.7580 486.0752 499.9036 572.6974 599.1814 632.3542 662.8829 690.5784 716.9852 769.0999 786.4052 817.8410 865.0144 873.2011 982.1125 988.9500 998.5911 1004.2138 1025.0535 1038.0148 1101.1556 1136.3424 1150.7884 1195.2438 1213.1174 1257.7376 1267.9396 1311.1940 1320.9591 1322.2249 1386.6465 1411.3192 1458.6818 1481.3772 1499.5963 1574.6327 1619.7862 1638.2351 3013.2265 3053.2896 3073.7330 3125.2868 3127.8998 3137.4038 3160.8431 3174.9803 3520.4955 5.2481 8.5110 4.6130 3.0456 5.8718 5.1897 10.5309 4.8620 2.8250 6.8112 2.8598 5.4155 3.2623 4.9622 1.2675 6.9381 5.5390 3.7702 3.6268 4.7280 1.1335 4.2003 1.2681 1.7719 1.5110 1.3711 1.3773 4.2376 2.8979 4.3170 1.2521 1.1494 1.7089 1.1730 2.6242 1.2423 1.2166 1.3633 1.3875 2.3340 5.8060 3.1171 1.0869 1.1151 2.5386 7.2221 6.3185 8.5603 1.0596 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