Gaussian 09 GINC-KIMIK2065 CBGUSER 000017968 EM64L-G09RevD.01 27-Apr-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 149.534 0 1 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21890.inp" -scrdir="/scratch/" chk=000017968.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 000017968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 7 8 8 9 7 10 4 10 5 6 7 11 8 12 9 9 13 14 1.7211 1.1766 1.3986 1.1792 1.3949 1.395 1.3949 1.0881 1.3947 1.087 1.3948 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 112.6897 120.0233 119.9824 119.9942 120.0 119.8452 120.1546 120.0059 120.6519 119.3421 120.0206 119.9801 119.9993 119.9968 120.001 120.0022 120.0037 120.803 119.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 2 2 10 10 3 3 1 1 -1 -2 180.0161 estimate D2E/DX2|estimate D2E/DX2 180.0148 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 10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 13 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 14 -90.0186 90.002 -179.9917 -0.12 -0.0123 179.8594 179.9839 0.1249 0.0045 -179.8545 -179.9772 0.009 0.1515 -179.8623 0.0066 -179.971 179.8674 -0.1102 179.9882 -0.0113 0.002 -179.9975 -0.0098 179.9897 179.9678 -0.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13424 LenC2= 2456 LenP2D= 8879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.58D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01180 0.01717 0.02154 0.02156 0.02157 0.02157 0.02157 0.02159 0.02165 0.02183 0.02440 0.04852 0.14190 0.15970 0.15997 0.16002 0.16010 0.21575 0.22218 0.23227 0.25017 0.25927 0.29000 0.35054 0.35136 0.35208 0.35321 0.39661 0.42357 0.43326 0.46486 0.46519 0.46828 0.48674 1.05486 1.16013 RFO step: Lambda=-7.67923117D-06. 1 2 3 0.00163315 0.00000178 0.00000000 0.00000215 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.43700 2.30739 2.60959 2.27971 2.68780 2.68650 2.65520 2.06571 2.66373 2.06718 2.66254 2.67250 2.06866 2.06594 3.13847 2.08803 2.09903 2.09612 2.07008 2.09775 2.11535 2.08685 2.08500 2.11134 2.06762 2.07855 2.13701 2.11426 2.08679 2.08213 2.06205 2.10623 2.11490 3.14325 3.14256 -1.56733 1.57452 -3.14116 -0.00001 0.00017 3.14132 3.14118 -0.00048 -0.00015 3.14138 3.14151 -0.00022 0.00037 -3.14136 0.00017 3.14135 -3.14136 -0.00018 -3.14150 0.00036 0.00024 -3.14108 -0.00021 3.14111 -3.14139 -0.00007 0.00118 0.00019 0.00091 0.00149 0.00007 -0.00001 -0.00009 -0.00003 0.00003 0.00001 -0.00012 0.00009 0.00001 -0.00003 0.00014 0.00008 -0.00012 0.00004 -0.00021 0.00008 0.00013 0.00004 -0.00005 0.00001 -0.00010 -0.00020 0.00030 -0.00004 0.00003 0.00001 -0.00013 0.00005 0.00009 -0.00006 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00034 0.00042 0.00044 0.00000 0.00001 0.00015 0.00001 0.00014 -0.00003 0.00016 -0.00002 0.00007 0.00006 0.00881 -0.00029 -0.00008 0.00037 -0.00012 0.00002 0.00010 -0.00034 0.00005 0.00028 0.00001 0.00012 -0.00014 0.00013 0.00002 -0.00015 0.00010 -0.00016 0.00006 -0.00010 -0.00580 0.00011 0.00010 0.00004 -0.00021 0.00005 -0.00020 0.00007 0.00014 0.00007 0.00013 -0.00015 -0.00015 0.00010 0.00010 -0.00008 -0.00007 -0.00015 -0.00013 0.00013 0.00015 0.00014 0.00016 -0.00002 -0.00004 -0.00003 -0.00005 0.00500 0.00023 0.00225 0.00169 0.00012 -0.00010 -0.00036 -0.00019 0.00005 -0.00002 -0.00045 0.00020 0.00001 -0.00014 -0.00788 0.00019 -0.00063 0.00044 -0.00141 0.00052 0.00089 0.00023 -0.00042 0.00018 -0.00068 -0.00108 0.00176 -0.00020 0.00017 0.00002 -0.00083 0.00023 0.00060 0.00118 0.00697 -0.00060 0.00070 0.00134 0.00110 0.00004 -0.00020 -0.00142 -0.00107 -0.00010 0.00025 -0.00037 0.00016 -0.00012 0.00040 -0.00002 0.00021 -0.00038 -0.00015 0.00025 0.00018 -0.00028 -0.00034 0.00021 0.00027 -0.00002 0.00004 0.00506 0.00058 0.00267 0.00213 0.00012 -0.00009 -0.00020 -0.00018 0.00019 -0.00005 -0.00029 0.00018 0.00008 -0.00008 0.00092 -0.00009 -0.00071 0.00080 -0.00153 0.00054 0.00099 -0.00010 -0.00036 0.00046 -0.00067 -0.00096 0.00163 -0.00007 0.00020 -0.00012 -0.00073 0.00007 0.00066 0.00108 0.00116 -0.00049 0.00081 0.00138 0.00090 0.00009 -0.00040 -0.00134 -0.00093 -0.00004 0.00038 -0.00051 0.00001 -0.00002 0.00050 -0.00010 0.00014 -0.00053 -0.00028 0.00038 0.00033 -0.00014 -0.00019 0.00019 0.00024 -0.00005 -0.00001 3.44206 2.30796 2.61226 2.28184 2.68792 2.68641 2.65499 2.06553 2.66392 2.06712 2.66225 2.67268 2.06874 2.06585 3.13940 2.08794 2.09832 2.09693 2.06854 2.09829 2.11635 2.08675 2.08464 2.11180 2.06696 2.07759 2.13864 2.11419 2.08699 2.08200 2.06132 2.10630 2.11556 3.14433 3.14372 -1.56783 1.57533 -3.13977 0.00088 0.00026 3.14092 3.13984 -0.00141 -0.00019 -3.14143 3.14100 -0.00021 0.00036 -3.14086 0.00007 3.14149 3.14130 -0.00046 -3.14112 0.00070 0.00009 -3.14127 -0.00002 3.14135 -3.14144 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001491 0.000281 0.005209 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.771417e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 7 8 8 9 7 10 4 10 5 6 7 11 8 12 9 9 13 14 1.8188 1.221 1.3809 1.2064 1.4223 1.4216 1.4051 1.0931 1.4096 1.0939 1.409 1.4142 1.0947 1.0932 -DE/DX = 0.0012|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0015|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 179.8213 119.6356 120.2654 120.099 118.6067 120.1925 121.2008 119.5676 119.4617 120.9707 118.466 119.0922 122.4418 121.1384 119.5645 119.2971 118.1466 120.6783 121.1751 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A20 2 10 3 1 -1 180.0949 -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 10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 -89.8017 90.2135 -179.9751 -0.0007 0.0098 179.9842 179.9763 -0.0273 -0.0085 -180.0121 179.9955 -0.0126 0.0214 -179.9868 0.0098 179.9861 180.0134 -0.0102 -179.9945 0.0209 0.0137 -179.9709 -0.0121 179.9724 -179.9885 -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 0 149.534 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.299999 0.000000 5.120878 2.355802 0.000000 4.000329 3.170025 1.398644 0.000000 2.703700 3.900975 2.419533 1.394863 0.000000 4.510744 3.900362 2.419131 1.394974 2.416000 0.000000 1.721069 5.054494 3.694246 2.415998 1.394891 2.789676 0.000000 3.999960 5.054010 3.693907 2.416034 2.789778 1.394739 2.416005 0.000000 2.703106 5.541658 4.188367 2.789723 2.415960 2.415842 1.394829 1.394880 0.000000 5.619150 1.176641 1.179161 2.149179 3.025337 3.024767 4.267937 4.267494 4.769085 0.000000 2.855873 3.924410 2.649675 2.154099 1.088071 3.401059 2.157417 3.877844 3.403075 3.134867 0.000000 5.597684 3.935646 2.662481 2.161861 3.405433 1.087000 3.876623 2.147719 3.396463 3.147289 4.304390 0.000000 4.857185 5.811598 4.570297 3.400273 3.875876 2.154014 3.400236 1.086098 2.154153 5.094011 4.963941 2.470471 0.000000 2.866148 6.555339 5.275257 3.876623 3.406363 3.395392 2.163300 2.146226 1.086976 5.832582 4.308616 4.284544 2.468159 0.000000 2.2037562 0.6837493 0.5599613 -9.97572 -9.92925 -9.92850 -9.92523 -9.92406 -9.20004 -7.02544 -7.01192 -7.01125 -1.06197 -0.95639 -0.84413 -0.78932 -0.71429 -0.68878 -0.60706 -0.57501 -0.52011 -0.47007 -0.46605 -0.45767 -0.44299 -0.42698 -0.42179 -0.40541 -0.37555 -0.35165 -0.34560 -0.33094 -0.29845 -0.28443 -0.27091 -0.24424 -0.23028 -0.06034 -0.05502 -0.04883 0.00474 0.01775 0.05174 0.08220 0.10658 0.12133 0.13456 0.14134 0.17872 0.19869 0.20661 0.22177 0.23473 0.25569 0.26930 0.27248 0.30232 0.31341 0.33143 0.33913 0.35076 0.35729 0.36171 0.38180 0.38973 0.40600 0.40655 0.41228 0.45074 0.46095 0.46439 0.50012 0.52740 0.55897 0.58403 0.59322 0.59644 0.62328 0.63068 0.66771 0.68416 0.70999 0.75818 0.76994 0.77487 0.79393 0.86707 0.88889 0.92071 0.95314 0.98294 1.01437 1.03244 1.06718 1.13431 1.21971 1.25949 1.33893 1.43473 1.56360 5.86059 5.89193 5.89315 8.84419 22.25794 22.41254 22.50758 22.53410 22.62980 22.65589 22.77083 31.48777 41.42651 217.76071 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 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 -100.71894 -18.83954 -14.05050 -10.05125 -9.97998 -9.97572 -9.92925 -9.92850 -9.92523 -9.92406 -9.20004 -7.02544 -7.01192 -7.01125 -1.06197 -0.95639 -0.84413 -0.78932 -0.71429 -0.68878 -0.60706 -0.57501 -0.52011 -0.47007 -0.46605 -0.45767 -0.44299 -0.42698 -0.42179 -0.40541 -0.37555 -0.35165 -0.34560 -0.33094 -0.29845 -0.28443 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104 105 106 107 108 109 110 111 112 113 114 115 116 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74381 1.22404 0.97438 1.00989 1.08903 0.92355 1.79393 1.79259 1.80240 0.22751 0.22758 0.22746 0.81710 0.80065 0.91782 0.74919 0.71977 0.95704 1.13256 0.85908 0.99293 0.81305 1.10536 1.19645 1.08120 0.28985 0.38013 0.25252 1.15938 0.83069 0.85824 0.69144 0.94852 1.06236 1.05305 -0.04366 0.27647 0.21341 1.17432 0.81399 0.76294 0.36377 0.82572 0.95891 0.82147 -0.11521 -0.14252 0.19132 1.17430 0.81403 0.74865 0.52242 0.89570 0.94184 0.81309 0.01539 0.21668 0.21351 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AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.363472 0.000000 5.199172 2.427388 0.000000 4.102291 3.808318 1.380935 0.000000 2.778183 4.678471 2.423313 1.422324 0.000000 4.626783 4.687948 2.430421 1.421635 2.464169 0.000000 1.818781 6.039544 3.693287 2.431242 1.405070 2.808010 0.000000 4.099836 6.056157 3.710034 2.446559 2.830488 1.409587 2.421800 0.000000 2.790171 6.650830 4.223449 2.842519 2.466443 2.459402 1.408954 1.414228 0.000000 6.250234 1.221017 1.206372 2.587303 3.515178 3.524612 4.849115 4.866313 5.429815 0.000000 2.914860 4.523938 2.667172 2.186720 1.093125 3.455273 2.181852 3.923613 3.456761 3.503178 0.000000 5.720630 4.527609 2.666511 2.178860 3.451100 1.093903 3.901875 2.184156 3.453448 3.506527 4.353910 0.000000 4.961028 6.834378 4.595817 3.437902 3.925173 2.169786 3.415066 1.094686 2.171060 5.689400 5.018297 2.512671 0.000000 2.924021 7.744017 5.316646 3.935728 3.452690 3.453490 2.179943 2.189960 1.093247 6.523004 4.354491 4.363070 2.515898 0.000000 2.3308312 0.5570609 0.4496066 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13424 LenC2= 2422 LenP2D= 8698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 8.72D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -858.342742210998 -858.356055487585 -0.013313276587 -858.502423040916 -0.146367553331 -858.429379486929 0.073043553988 -858.532943362290 -0.103563875361 -858.538162090221 -0.005218727931 -858.538356313957 -0.000194223735 -858.538405941525 -0.000049627568 -858.538410188082 -0.000004246557 -858.538403231776 0.000006956306 -858.538403068217 0.000000163559 -858.538403242145 -0.000000173928 -858.538403346463 -0.000000104318 -858.538403369741 -0.000000023279 -858.538403370036 -0.000000000295 -858.538403370083 -0.000000000047 -858.538403370065 0.000000000018 -858.538403370 17 8.562867699970e+02 -3.069997494259e+03 8.312977159922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24036513. IVT= 60338 IEndB= 60338 NGot= 402653184 MDV= 379564556 LenX= 379564556 LenY= 379550659 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31945838e-01 6.65921765e-01 1.14909877e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 7 6 6 6 6 6 6 6 1 1 1 1 0.029447739 -0.032574623 -0.002419042 -0.042406802 -0.015201705 -0.043562952 0.047055497 0.019746114 0.084189028 0.039992833 0.013219685 0.012858780 0.000141689 -0.016247218 0.003547351 -0.005877014 0.016019699 -0.000443859 -0.021757993 0.024248440 0.001331576 0.000147732 0.003903088 -0.001153197 0.015954607 0.006132707 -0.005274042 -0.063537846 -0.021511981 -0.050191446 -0.001239026 -0.004121692 0.001905553 -0.005245584 0.002406614 0.001848421 0.001717613 0.005005346 -0.001434880 0.005606556 -0.001024472 -0.001201292 0.084189028 0.025167198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.577924363672 -858.579234865794 -0.001310502122 -858.579228320779 0.000006545014 -858.579237146562 -0.000008825783 -858.579239204423 -0.000002057861 -858.579238034934 0.000001169489 -858.579238066221 -0.000000031287 -858.579238000292 0.000000065929 -858.579238123628 -0.000000123336 -858.579238128754 -0.000000005126 -858.579238129775 -0.000000001021 -858.579238129795 -0.000000000020 -858.579238129786 0.000000000008 -858.579238130 13 8.553656654310e+02 -3.024951673584e+03 8.094063926080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24032259. IVT= 60338 IEndB= 60338 NGot= 402653184 MDV= 379564556 LenX= 379564556 LenY= 379550659 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= 6786 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 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 -100.715902 -18.818382 -14.057387 -10.051296 -9.998060 -9.986651 -9.940803 -9.938979 -9.937060 -9.936127 -9.194965 -7.020807 -7.006969 -7.006565 -1.016020 -0.908968 -0.827771 -0.782509 -0.729419 -0.693197 -0.632490 -0.576096 -0.524394 -0.474879 -0.458078 -0.434683 -0.429581 -0.419158 -0.408649 -0.404949 -0.372625 -0.358625 -0.345982 -0.324160 -0.289944 -0.282390 -0.267075 -0.244179 -0.228460 -0.079871 -0.066323 -0.030003 -0.002461 0.015577 0.042444 0.087270 0.099812 0.112878 0.121434 0.128407 0.146127 0.181754 0.194006 0.223535 0.224187 0.243389 0.265149 0.272689 0.290577 0.301804 0.312599 0.329176 0.331886 0.344871 0.350488 0.368071 0.374578 0.380139 0.397056 0.402443 0.439816 0.454645 0.464748 0.506597 0.538407 0.575311 0.579542 0.602087 0.602595 0.610814 0.638394 0.670914 0.681545 0.723361 0.753660 0.770094 0.782484 0.845285 0.860650 0.886582 0.905138 0.931407 0.968513 1.022444 1.062464 1.124988 1.188515 1.210526 1.252623 1.322607 1.422275 1.606679 5.862549 5.895313 5.895634 8.790255 22.228940 22.346925 22.486523 22.519522 22.609355 22.637886 22.736585 31.468580 41.453385 217.692257 137.016872 29.117802 22.042866 15.954382 15.958142 15.956650 15.953895 15.956109 15.955134 15.954930 21.398009 20.478874 20.497526 20.497624 2.762102 2.189088 1.897062 2.309527 1.795343 2.021564 1.734416 1.556285 1.685474 1.262044 1.388647 2.597106 1.448538 1.496650 1.651286 1.575643 1.200235 1.449868 1.609990 1.748674 1.677468 2.383747 2.189452 1.631685 1.682122 1.646664 1.495529 2.665845 2.384777 2.120429 2.357915 1.986089 1.416629 1.200877 1.174144 1.316324 1.272678 1.516929 1.280069 1.120198 1.268250 1.457330 1.264322 1.380484 1.606915 1.718267 1.358296 1.394982 2.160660 1.269702 1.301870 2.090070 1.508477 2.034703 2.371584 1.521752 2.240956 1.454653 2.308164 2.413230 2.451600 2.651065 2.173917 2.741187 2.380133 2.291824 2.939646 2.682200 3.146365 2.647912 2.897745 2.909376 2.525115 2.445151 2.801270 3.751035 3.850546 3.141771 3.230771 3.121933 3.374236 2.840264 2.788836 2.696900 2.763591 3.740941 3.030180 4.885487 16.518610 16.521362 16.573263 34.860103 57.411477 57.404582 57.406330 57.405508 57.393865 57.396685 57.381724 80.067451 105.845675 561.915817 8.553656654310D+02 PT584.900S 2017-04-27T16:51:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C H H H H 0.002260 -0.103122 -0.049887 0.345311 -0.355607 -0.391420 -0.119497 -0.178936 -0.228738 0.049513 0.271510 0.256127 0.243303 0.259182 0.00000 -9.98665 -9.94080 -9.93898 -9.93706 -9.93613 -9.19497 -7.02081 -7.00697 -7.00656 -1.01602 -0.90897 -0.82777 -0.78251 -0.72942 -0.69320 -0.63249 -0.57610 -0.52439 -0.47488 -0.45808 -0.43468 -0.42958 -0.41916 -0.40865 -0.40495 -0.37262 -0.35862 -0.34598 -0.32416 -0.28994 -0.28239 -0.26708 -0.24418 -0.22846 -0.07987 -0.06632 -0.03000 -0.00246 0.01558 0.04244 0.08727 0.09981 0.11288 0.12143 0.12841 0.14613 0.18175 0.19401 0.22354 0.22419 0.24339 0.26515 0.27269 0.29058 0.30180 0.31260 0.32918 0.33189 0.34487 0.35049 0.36807 0.37458 0.38014 0.39706 0.40244 0.43982 0.45465 0.46475 0.50660 0.53841 0.57531 0.57954 0.60209 0.60259 0.61081 0.63839 0.67091 0.68154 0.72336 0.75366 0.77009 0.78248 0.84528 0.86065 0.88658 0.90514 0.93141 0.96851 1.02244 1.06246 1.12499 1.18851 1.21053 1.25262 1.32261 1.42227 1.60668 5.86255 5.89531 5.89563 8.79025 22.22894 22.34692 22.48652 22.51952 22.60936 22.63789 22.73659 31.46858 41.45339 217.69226 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 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 -100.71590 -18.81838 -14.05739 -10.05130 -9.99806 -9.98665 -9.94080 -9.93898 -9.93706 -9.93613 -9.19497 -7.02081 -7.00697 -7.00656 -1.01602 -0.90897 -0.82777 -0.78251 -0.72942 -0.69320 -0.63249 -0.57610 -0.52439 -0.47488 -0.45808 -0.43468 -0.42958 -0.41916 -0.40865 -0.40495 -0.37262 -0.35862 -0.34598 -0.32416 -0.28994 -0.28239 -0.26708 -0.24418 -0.22846 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0.06764 -0.04985 0.01552 -0.05295 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22402 0.97464 1.01034 1.08928 0.92966 1.79295 1.79212 1.80243 0.22798 0.22805 0.22783 0.79954 0.78901 0.91384 0.77053 0.75509 0.97692 1.13262 0.85903 0.99134 0.84356 1.02978 1.16346 1.15889 0.20921 0.38752 0.39524 1.15891 0.83140 0.81680 0.52874 0.99229 1.09709 1.07422 -0.26962 0.34047 0.36059 1.17435 0.81425 0.76580 0.27408 0.80838 0.94748 0.83267 -0.00368 -0.21907 0.20228 1.17435 0.81405 0.75293 0.53939 0.89416 0.94174 0.79115 0.02897 0.19736 0.22680 1.17437 0.81411 0.75493 0.54130 0.93380 0.90670 0.77725 0.12554 0.11388 0.23894 1.17451 0.81400 0.75419 0.62077 0.85889 0.85252 0.82192 -0.05039 -0.06374 0.24793 1.17442 0.81418 0.75908 0.51091 0.91093 0.94064 0.75159 -0.05585 0.11604 0.23874 1.17438 0.81414 0.75393 0.53164 0.95179 0.88911 0.77577 0.16623 -0.03827 0.22651 1.17436 0.81468 0.77304 0.35200 0.93785 0.81045 0.81176 0.15442 0.14546 0.13891 0.50809 0.21438 0.51184 0.23217 0.51393 0.24456 0.51051 0.22718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C H H H H -0.048069 -0.170667 0.069090 0.403461 -0.360897 -0.380816 -0.030615 -0.160683 -0.245218 -0.112932 0.277528 0.255990 0.241515 0.262312 0.00000 7.01048574e-01 8.79877029e-01 -9.90977895e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7819 2.2364 -0.2519 2.8706 -77.2081 -57.9358 -65.6413 1.4081 0.1062 -0.7677 -10.2797 8.9926 1.2871 1.4081 0.1062 -0.7677 9.4923 46.0871 -2.1205 -20.2595 42.2990 -5.9141 -27.4051 8.9370 -2.7120 -1.4100 -2484.1607 -582.3444 -74.5980 42.9544 24.5915 89.7562 18.1612 14.5571 27.8944 -460.9977 -374.3978 -125.2547 8.7660 3.1759 25.2607 0 -858.5792381 5.906E-9 4.336E-4 -7.6427179,6.6857982,0.9569197,1.0468609,0.0789429,-0.570764 C01 [X(C7H4Cl1N1O1)] 0.7010486 0.879877 -0.0990978 @ 0.000837607 -0.000833790 0.000060781 -0.000179425 -0.000069564 0.000039839 0.000509240 0.000336919 -0.000091828 0.000967967 0.000189530 -0.000040162 0.000153052 -0.000392929 0.000045766 -0.000023437 -0.000028936 0.000006155 -0.001205352 0.001268393 -0.000110260 -0.000088490 0.000060729 0.000002249 0.000331465 -0.000185367 0.000024581 -0.001250777 -0.000347839 0.000040301 -0.000012385 0.000036789 -0.000009868 -0.000027555 -0.000013428 0.000010394 0.000008699 0.000003866 0.000010165 -0.000020610 -0.000024374 0.000011886 149.534 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000017968 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.534 0 1 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2999.inp" -scrdir="/scratch/" chk=000017968-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 000017968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 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 (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| 0.001265 0.000435 0.048192 0.011538 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.968409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.6003886498 116 268 116 39 39 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.363472 0.000000 5.199172 2.427388 0.000000 4.102291 3.808319 1.380934 0.000000 2.778183 4.678471 2.423312 1.422324 0.000000 4.626783 4.687949 2.430420 1.421635 2.464168 0.000000 1.818781 6.039544 3.693287 2.431242 1.405071 2.808010 0.000000 4.099837 6.056157 3.710034 2.446559 2.830488 1.409587 2.421800 0.000000 2.790171 6.650830 4.223448 2.842518 2.466443 2.459402 1.408954 1.414228 0.000000 6.250234 1.221017 1.206372 2.587303 3.515177 3.524612 4.849115 4.866314 5.429814 0.000000 2.914860 4.523938 2.667172 2.186720 1.093125 3.455272 2.181852 3.923613 3.456761 3.503178 0.000000 5.720630 4.527610 2.666511 2.178860 3.451099 1.093904 3.901875 2.184156 3.453448 3.506528 4.353910 0.000000 4.961028 6.834378 4.595817 3.437902 3.925172 2.169786 3.415066 1.094685 2.171060 5.689400 5.018297 2.512671 0.000000 2.924021 7.744017 5.316645 3.935728 3.452690 3.453490 2.179944 2.189960 1.093248 6.523004 4.354492 4.363070 2.515898 0.000000 C7H4ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14ClO1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 2.3308312 0.5570609 0.4496066 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13424 LenC2= 2422 LenP2D= 8698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 8.72D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -858.400448926236 -858.351514387735 0.048934538501 -858.466287441335 -0.114773053600 -858.359448714425 0.106838726910 -858.568172962524 -0.208724248100 -858.577625692128 -0.009452729604 -858.579169635250 -0.001543943121 -858.579229498571 -0.000059863321 -858.579234565818 -0.000005067247 -858.579237080825 -0.000002515007 -858.579236980666 0.000000100159 -858.579237099173 -0.000000118507 -858.579237169318 -0.000000070145 -858.579237207428 -0.000000038109 -858.579237210127 -0.000000002700 -858.579237210250 -0.000000000122 -858.579237210252 -0.000000000003 -858.579237210 17 8.553657957279e+02 -3.024952025004e+03 8.094066034158e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24032447. IVT= 60526 IEndB= 60526 NGot= 402653184 MDV= 379564368 LenX= 379564368 LenY= 379550471 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24018717. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.67D-15 2.22D-09 XBig12= 4.05D+02 1.37D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.67D-15 2.22D-09 XBig12= 1.57D+02 4.60D+00. 42 vectors produced by pass 2 Test12= 6.67D-15 2.22D-09 XBig12= 1.03D+00 1.88D-01. 42 vectors produced by pass 3 Test12= 6.67D-15 2.22D-09 XBig12= 9.41D-04 5.41D-03. 38 vectors produced by pass 4 Test12= 6.67D-15 2.22D-09 XBig12= 2.85D-07 1.02D-04. 10 vectors produced by pass 5 Test12= 6.67D-15 2.22D-09 XBig12= 3.43D-11 9.31D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 2.22D-09 XBig12= 8.14D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.476 -8.443 95.610 0.018 0.002 34.077 333.257 -30.901 193.503 0.100 -0.019 46.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT273.600S 2017-04-27T16:52:45.000+02:00 -100.71589 -18.81838 -14.05739 -10.05129 -9.99806 -9.98665 -9.94080 -9.93898 -9.93706 -9.93613 -9.19495 -7.02079 -7.00696 -7.00655 -1.01602 -0.90897 -0.82777 -0.78250 -0.72942 -0.69320 -0.63249 -0.57609 -0.52439 -0.47487 -0.45808 -0.43468 -0.42958 -0.41916 -0.40865 -0.40495 -0.37263 -0.35862 -0.34598 -0.32416 -0.28994 -0.28239 -0.26708 -0.24418 -0.22846 -0.07987 -0.06632 -0.03000 -0.00246 0.01558 0.04244 0.08727 0.09982 0.11288 0.12143 0.12841 0.14612 0.18176 0.19400 0.22351 0.22422 0.24338 0.26510 0.27268 0.29058 0.30180 0.31261 0.32918 0.33189 0.34487 0.35047 0.36807 0.37455 0.38014 0.39707 0.40245 0.43983 0.45464 0.46476 0.50659 0.53842 0.57533 0.57954 0.60210 0.60259 0.61086 0.63839 0.67096 0.68156 0.72339 0.75366 0.77011 0.78248 0.84527 0.86066 0.88657 0.90514 0.93141 0.96848 1.02251 1.06245 1.12499 1.18850 1.21054 1.25257 1.32260 1.42227 1.60668 5.86257 5.89531 5.89565 8.79029 22.22894 22.34693 22.48652 22.51952 22.60936 22.63789 22.73659 31.46858 41.45339 217.69227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C H H H H -0.048049 -0.170667 0.069066 0.403512 -0.360951 -0.380833 -0.030574 -0.160746 -0.245246 -0.112929 0.277545 0.256005 0.241551 0.262316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O N C C C C C C C -0.048049 -0.170667 0.069066 0.403512 -0.083406 -0.124828 -0.030574 0.080806 0.017070 -0.112929 0.00000 -6.17877536e-01 9.45345730e-01 -3.65285311e-05 1.59475998e+02 -8.44271335e+00 9.56097721e+01 1.81542682e-02 1.82598662e-03 3.40771332e+01 -52.4997 -12.1295 -8.9755 -7.0882 -0.0019 -0.0007 0.0015 68.1330 176.1649 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 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 -52.4962 68.0957 176.1614 222.5913 249.8059 377.2443 414.5052 429.4723 437.7557 476.5114 486.6014 562.3277 659.4611 681.6934 785.5158 786.1980 883.7266 902.0906 976.5686 980.4296 1068.8643 1082.6028 1117.0456 1175.0114 1279.1534 1362.4528 1404.7191 1437.3745 1530.4602 1565.7818 1608.1911 2399.9711 3148.7932 3170.5051 3178.3714 3183.2056 11.6143 7.9872 5.6815 11.5447 5.4465 12.5092 7.4616 5.9915 3.0610 12.4248 12.3454 5.3834 7.2898 2.1982 8.1280 1.3845 1.4597 1.4198 1.3384 6.0390 2.1362 1.7087 3.3056 1.0801 1.2971 6.5601 2.8187 2.5921 8.1505 6.5856 7.0086 12.7422 1.0875 1.0936 1.0938 1.0988 0.0189 0.0218 0.1039 0.3370 0.2003 1.0489 0.7553 0.6511 0.3456 1.6622 1.7223 1.0030 1.8679 0.6019 2.9549 0.5042 0.6717 0.6807 0.7520 3.4202 1.4380 1.1799 2.4302 0.8786 1.2504 7.1747 3.2770 3.1553 11.2481 9.5128 10.6797 43.2419 6.3531 6.4772 6.5102 6.5601 0.1043 0.0194 0.0809 1.2894 0.0002 5.6216 2.0743 5.0634 4.6477 16.0334 13.8011 0.0316 4.3277 26.9536 98.2281 58.6954 26.9292 5.3019 1.3576 4.4112 22.7114 21.3038 23.0647 0.5791 2.2486 1.4910 24.3525 60.3099 0.7982 67.3079 104.7495 1568.0753 6.3963 4.1128 1.1245 4.0917 17 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.16 0.11 0.00 0.23 0.50 0.00 -0.09 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