Gaussian 09 GINC-KIMIK2020 CBGUSER 000271895 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.46619999999996 0 1 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7572.inp" -scrdir="/scratch/" chk=000271895.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 32 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 8 8 8 9 9 9 7 7 7 6 8 6 16 7 10 9 11 12 13 14 15 1.7718 1.7674 1.7434 1.8361 1.8287 1.413 0.9891 1.5371 1.1161 1.513 1.1075 1.105 1.0994 1.1002 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 7 1 1 1 2 2 3 4 4 4 9 9 11 8 8 8 13 13 14 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 16 5 7 10 7 10 10 2 3 6 3 6 6 9 11 12 11 12 12 13 14 15 14 15 15 102.7783 111.6057 105.4208 115.9887 110.9284 102.5631 110.967 110.5065 106.6162 107.6467 107.7412 109.0788 111.5726 113.8505 105.6005 109.8866 110.4598 111.5297 111.6678 107.7132 112.5711 112.3929 110.787 107.2539 106.8206 106.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 16 16 16 4 4 4 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 7 10 9 11 12 4 7 10 1 2 3 1 2 3 1 2 3 13 14 15 13 14 15 13 14 15 -152.4128 94.9131 -32.2208 176.8528 -62.7373 55.9669 51.8264 173.6414 -68.3403 176.783 -66.5152 57.4788 62.4705 179.1723 -56.8337 -55.8732 60.8286 -175.1774 -60.9026 60.3408 179.5602 179.7691 -58.9876 60.2319 59.1932 -179.5635 -60.3441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 3570 NPrTT= 16137 LenC2= 3175 LenP2D= 9674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00389 0.00499 0.00713 0.00936 0.05114 0.05226 0.05454 0.05601 0.05744 0.05767 0.08782 0.09075 0.09567 0.10953 0.13550 0.15528 0.15805 0.16270 0.16318 0.18000 0.19462 0.20913 0.21402 0.22683 0.24536 0.25117 0.26980 0.28209 0.28673 0.30162 0.30458 0.31705 0.32403 0.32870 0.33171 0.33628 0.33731 0.33751 0.40965 0.43106 0.50732 RFO step: Lambda=-2.29326234D-07. 1 2 3 0.00135946 0.00000124 0.00000000 0.00000083 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.52462 3.50186 3.54333 3.59963 3.60339 2.72028 1.87984 2.92846 2.08221 2.89940 2.08510 2.08327 2.08633 2.08726 2.08929 1.66403 1.90207 1.95691 1.93409 1.88701 1.95720 1.84108 1.88229 1.88834 1.88792 1.91274 1.91198 1.94127 1.92054 1.90449 1.87933 1.86392 1.94710 1.95307 1.91256 1.94176 1.94737 1.91486 1.88922 1.88609 1.88250 -1.20414 2.87747 0.81810 2.92992 -1.23713 0.81575 -1.02673 1.16221 -3.07661 -3.14056 -1.05332 1.06873 0.94122 3.02846 -1.13268 -1.07832 1.00892 3.13097 -1.06662 1.04524 3.13044 -3.14098 -1.02912 1.05608 0.99231 3.10418 -1.09381 -0.00011 0.00008 -0.00007 -0.00015 0.00005 0.00013 0.00003 -0.00007 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00002 -0.00006 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 0.00002 0.00000 -0.00029 0.00005 0.00018 0.00003 0.00010 0.00008 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00016 -0.00015 -0.00014 0.00026 0.00006 -0.00013 0.00009 -0.00014 0.00000 -0.00007 -0.00005 0.00008 0.00003 0.00001 -0.00008 0.00004 0.00014 -0.00004 0.00007 -0.00012 0.00006 -0.00001 0.00002 -0.00001 -0.00009 0.00003 0.00001 0.00009 0.00008 -0.00134 -0.00141 -0.00146 -0.00109 -0.00096 -0.00114 -0.00026 -0.00027 -0.00014 -0.00017 -0.00019 -0.00006 -0.00013 -0.00014 -0.00001 0.00043 0.00045 0.00049 0.00046 0.00048 0.00052 0.00059 0.00061 0.00065 -0.00051 0.00041 -0.00034 -0.00078 0.00034 0.00037 0.00000 -0.00025 -0.00001 -0.00017 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00015 0.00052 0.00016 0.00002 -0.00011 -0.00038 -0.00028 -0.00001 -0.00010 0.00041 -0.00001 -0.00039 0.00011 0.00006 -0.00033 -0.00023 0.00027 0.00016 0.00002 -0.00003 0.00004 0.00013 0.00002 -0.00005 -0.00012 -0.00089 -0.00128 -0.00105 0.00012 0.00028 0.00002 0.00128 0.00183 0.00122 -0.00075 -0.00075 -0.00095 -0.00149 -0.00149 -0.00169 -0.00080 -0.00080 -0.00100 0.00068 0.00071 0.00068 0.00088 0.00091 0.00088 0.00053 0.00056 0.00053 -0.00065 0.00043 -0.00034 -0.00107 0.00039 0.00056 0.00003 -0.00015 0.00007 -0.00013 0.00006 -0.00001 0.00003 0.00000 0.00000 0.00009 -0.00030 0.00038 0.00042 0.00008 -0.00023 -0.00029 -0.00042 -0.00001 -0.00017 0.00036 0.00007 -0.00036 0.00012 -0.00002 -0.00029 -0.00010 0.00023 0.00024 -0.00009 0.00003 0.00003 0.00016 0.00001 -0.00014 -0.00009 -0.00087 -0.00119 -0.00097 -0.00122 -0.00113 -0.00144 0.00019 0.00087 0.00008 -0.00101 -0.00102 -0.00109 -0.00167 -0.00168 -0.00175 -0.00093 -0.00094 -0.00101 0.00111 0.00116 0.00117 0.00134 0.00139 0.00140 0.00112 0.00117 0.00118 3.52397 3.50229 3.54300 3.59856 3.60378 2.72083 1.87988 2.92831 2.08229 2.89927 2.08516 2.08326 2.08636 2.08726 2.08929 1.66413 1.90177 1.95730 1.93451 1.88708 1.95697 1.84079 1.88187 1.88833 1.88775 1.91309 1.91205 1.94091 1.92066 1.90447 1.87904 1.86383 1.94733 1.95331 1.91247 1.94179 1.94740 1.91502 1.88923 1.88595 1.88241 -1.20502 2.87628 0.81714 2.92870 -1.23827 0.81431 -1.02654 1.16309 -3.07653 -3.14157 -1.05434 1.06763 0.93955 3.02678 -1.13443 -1.07925 1.00798 3.12995 -1.06551 1.04640 3.13161 -3.13964 -1.02773 1.05748 0.99343 3.10534 -1.09263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000038 0.005141 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.603467e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 6 6 8 8 8 9 9 9 7 7 7 6 8 6 16 7 10 9 11 12 13 14 15 1.8651 1.8531 1.8751 1.9048 1.9068 1.4395 0.9948 1.5497 1.1019 1.5343 1.1034 1.1024 1.104 1.1045 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 4 4 4 5 5 7 1 1 1 2 2 3 4 4 4 9 9 11 8 8 8 13 13 14 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 16 5 7 10 7 10 10 2 3 6 3 6 6 9 11 12 11 12 12 13 14 15 14 15 15 95.3421 108.9804 112.1229 110.8151 108.1174 112.1396 105.4863 107.8471 108.1942 108.1697 109.5919 109.5482 111.2268 110.0387 109.1195 107.6776 106.7949 111.5606 111.9028 109.5818 111.2548 111.5763 109.7135 108.2442 108.0651 107.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 8 8 8 6 6 6 16 16 16 4 4 4 5 5 5 10 10 10 4 4 4 11 11 11 12 12 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 7 10 9 11 12 4 7 10 1 2 3 1 2 3 1 2 3 13 14 15 13 14 15 13 14 -68.9924 164.8671 46.8739 167.8723 -70.8826 46.7389 -58.8275 66.5899 -176.2765 -179.9411 -60.3508 61.2335 53.9277 173.5179 -64.8978 -61.7833 57.8069 179.3912 -61.113 59.8878 179.3609 -179.9648 -58.964 60.509 56.8554 177.8562 -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 0 202.46619999999996 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 2.837968 0.000000 2.837534 2.859660 0.000000 4.408735 3.494664 3.423278 0.000000 2.878125 3.918970 2.921978 2.597618 0.000000 2.676151 2.735741 2.751247 1.836115 1.412995 0.000000 1.771805 1.767425 1.743409 2.864868 2.303069 1.537112 0.000000 5.187374 3.559782 4.714625 1.828653 4.023278 2.863662 3.742142 0.000000 6.614592 4.825952 5.725425 2.668584 5.169116 4.185627 5.058992 1.513020 0.000000 2.837631 2.960584 3.726937 2.465954 2.090642 1.116076 2.193236 2.843788 4.288129 0.000000 4.936830 2.821132 4.531099 2.438888 4.405820 3.066320 3.500588 1.107453 2.178421 3.029745 0.000000 5.250127 3.992651 5.324114 2.444931 4.103076 3.012125 4.087969 1.105012 2.178280 2.594769 1.786663 0.000000 7.083011 5.635413 6.188323 2.878005 5.231728 4.487838 5.582197 2.185124 1.099376 4.595915 3.108963 2.550869 0.000000 6.852220 4.879465 5.524095 2.870409 5.467329 4.520689 5.167717 2.183601 1.100243 4.849040 2.546606 3.107265 1.771075 0.000000 7.310121 5.332403 6.617333 3.676783 6.094944 5.016346 5.825460 2.163416 1.099945 4.945742 2.530218 2.531706 1.765889 1.764797 0.000000 3.792927 4.704684 3.788883 2.664358 0.989100 2.001027 3.208992 4.070210 5.061135 2.441673 4.675134 4.032442 4.920081 5.452184 5.997705 0.000000 1.3137919 0.5594756 0.5120033 -10.06718 -10.01444 -9.93537 -9.90211 -9.20728 -9.19966 -9.19531 -7.69726 -7.03332 -7.02616 -7.02166 -7.01877 -7.01853 -7.01083 -7.01065 -7.00677 -7.00633 -5.72072 -5.71524 -5.70597 -0.98731 -0.89775 -0.78194 -0.77501 -0.76048 -0.69753 -0.63541 -0.55937 -0.54116 -0.50560 -0.46376 -0.45605 -0.42760 -0.42193 -0.41826 -0.36675 -0.35468 -0.32832 -0.32143 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-0.00442 0.02732 -0.06384 0.05030 0.03590 0.01397 -0.00337 -0.00325 -0.00748 -0.04032 0.06470 -0.05248 0.00339 -0.05909 0.13343 0.05205 0.09640 -0.03690 -0.03119 0.00280 0.01755 -0.00981 0.00313 -0.01097 -0.02013 -0.00907 -0.00416 0.04041 -0.02032 0.03408 0.01983 -0.04224 0.05700 -0.05142 0.07880 -0.04832 -0.05742 0.09415 -0.07245 0.04591 0.04410 -0.07919 -0.33213 -0.10940 0.17763 -0.14356 -0.20136 0.16858 -0.25882 -0.03566 0.20377 0.09529 0.10444 -0.53564 0.50208 -0.09728 0.50490 0.00814 0.27227 0.14995 0.09194 -0.13669 -0.38028 -0.55603 -0.53355 0.03549 -0.54895 0.00087 0.01943 0.04676 0.00241 -0.00531 -0.00845 0.01557 0.00424 -0.01156 -0.01399 0.01020 -0.02582 0.01267 -0.01691 -0.00746 -0.02283 -0.00521 0.00780 0.00547 0.00021 -0.02361 0.00209 -0.00266 -0.00103 -0.00500 0.00005 0.00003 0.00001 0.00004 0.00052 0.00182 0.00042 0.00027 0.00026 0.00147 0.00078 0.00048 0.00062 0.00037 0.00035 -0.00041 -0.00002 -0.00002 0.00020 -0.00003 0.00015 0.00022 0.00026 -0.00025 0.00085 0.00271 -0.02587 0.00471 -0.00149 -0.01609 -0.03551 0.04146 0.00324 0.04349 0.08174 -0.04977 0.03193 0.06364 0.00723 -0.00469 0.02694 -0.01180 0.00386 -0.05039 -0.01477 0.01744 -0.03868 0.06699 0.01841 0.00876 0.00762 -0.01829 0.03459 -0.19958 0.26643 -0.26168 0.16757 -0.42178 1.06939 0.56460 0.76576 -0.33513 -0.55569 -0.11852 0.02113 -0.07150 -0.01359 -0.19240 -0.05990 0.01882 -0.18513 -0.09801 -0.00530 0.10619 0.42389 -0.22015 -0.23708 0.03175 0.59750 -0.30226 0.16791 -0.01448 -0.06183 -0.11775 0.04418 -0.03489 -0.14093 0.23813 -0.09246 0.55476 -0.02149 -0.45381 0.01330 0.25522 -0.31753 -0.24440 -0.76597 1.21894 -1.38499 0.19655 -0.24863 0.19064 -0.20090 -0.04886 -0.13729 0.01143 -0.04630 0.00263 -0.48827 -0.13632 0.22313 -0.01132 -0.08968 -0.02692 -0.00021 0.02287 -0.01369 0.00115 0.03536 -0.02351 0.04018 -0.01236 -0.06550 -0.04273 -0.10664 0.01877 -0.04855 -0.06856 0.01965 0.04942 0.00356 -0.01647 -0.00774 -0.02130 0.00468 -0.01013 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97453 1.01111 1.09086 0.89665 1.79060 1.79962 1.79797 0.22825 0.22719 0.22741 0.77023 0.88820 0.86654 0.65617 0.81946 0.79254 0.74385 1.22399 0.97463 1.01070 1.09061 0.89815 1.80116 1.79078 1.79628 0.22701 0.22814 0.22755 0.90771 0.77338 0.84484 0.87274 0.66026 0.76929 0.74385 1.22399 0.97454 1.01092 1.09377 0.89266 1.80005 1.80052 1.78764 0.22707 0.22691 0.22827 0.89498 0.90254 0.73477 0.85496 0.84136 0.53936 0.74106 1.22733 0.97780 1.00830 1.07625 0.85336 1.79086 1.80937 1.79603 0.21197 0.20909 0.21149 0.60513 0.84082 0.66797 0.34202 0.85123 0.52595 1.13229 0.85950 0.94282 0.89947 1.16593 1.07071 1.22787 0.39889 0.27026 0.40797 1.17445 0.81413 0.73225 0.65549 0.83944 0.80734 0.90123 0.06510 0.12313 0.17473 1.17455 0.81364 0.71399 0.91599 0.86005 0.85356 0.81351 0.18713 0.22283 0.20731 1.17427 0.81427 0.72123 0.74654 0.85724 0.94225 0.87279 0.09988 0.26428 0.13010 1.17420 0.81439 0.72345 0.67830 0.87781 0.93201 0.91782 0.13611 0.20276 0.20674 0.50420 0.20990 0.50688 0.21983 0.51052 0.23673 0.51040 0.25774 0.50954 0.25076 0.51078 0.25999 0.47727 0.15307 -3.6414 1.1804 1.1395 3.9939 -79.9114 -78.2530 -82.6690 -1.4016 -2.1801 0.0813 0.3664 2.0248 -2.3912 -1.4016 -2.1801 0.0813 -48.5536 22.5539 -41.3095 -14.6168 -5.2336 -10.6897 -8.1914 3.8234 -17.3325 2.3339 -1887.5021 -476.2012 -542.0338 -10.8283 -111.5764 -33.5198 20.5674 -118.2244 44.8243 -423.0533 -410.4702 -164.6480 23.7300 -36.8301 -8.3086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.46619999999996 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 3.011839 0.000000 3.029143 3.045501 0.000000 4.544118 3.392147 3.389102 0.000000 3.080864 4.119897 3.219698 2.786734 0.000000 2.796186 2.813355 2.812230 1.904842 1.439509 0.000000 1.865148 1.853107 1.875052 2.850937 2.480943 1.549675 0.000000 5.566033 4.800911 5.093058 1.906832 3.233493 2.817937 4.236178 0.000000 7.005379 5.959041 6.095864 2.811870 4.555279 4.214933 5.535020 1.534298 0.000000 2.959568 2.949296 3.781300 2.479490 2.033053 1.101861 2.159219 2.804204 4.315743 0.000000 5.571676 4.652210 5.563454 2.476137 3.680928 3.041197 4.379665 1.103385 2.194488 2.629862 0.000000 5.390551 5.244893 5.144310 2.462953 2.687973 2.782150 4.317508 1.102418 2.198026 2.795413 1.802259 0.000000 7.253487 6.367202 5.980030 3.010404 4.613414 4.482154 5.746232 2.191146 1.104039 4.817456 3.114346 2.541002 0.000000 7.379911 5.876158 6.321825 3.003925 5.246291 4.638354 5.779465 2.195554 1.104529 4.722135 2.554348 3.119535 1.789531 0.000000 7.723172 6.832726 7.076293 3.806485 5.184077 4.979189 6.392128 2.172748 1.105607 4.913692 2.536414 2.554859 1.788378 1.786438 0.000000 3.460889 4.443822 2.809236 2.903913 0.994771 1.998310 2.716816 3.633293 4.744627 2.870238 4.288557 3.119782 4.576617 5.427440 5.462910 0.000000 1.2626827 0.4822890 0.4601256 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 16137 LenC2= 3130 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.20D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2009.22722311688 -2009.24532523862 -0.018102121739 -2009.38510193769 -0.139776699071 -2009.39424060088 -0.009138663189 -2009.40966163782 -0.015421036940 -2009.41009616153 -0.000434523716 -2009.41014717027 -0.000051008734 -2009.41015041665 -0.000003246384 -2009.41040031578 -0.000249899128 -2009.41040051754 -0.000000201764 -2009.41040045770 0.000000059836 -2009.41040056468 -0.000000106979 -2009.41040056580 -0.000000001118 -2009.41040056585 -0.000000000051 -2009.41040056586 -0.000000000007 -2009.41040056587 -0.000000000007 -2009.41040057 16 2.004246231080e+03 -6.532396211903e+03 1.635922917421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43263904e+00 4.64389068e-01 4.48314475e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 16 8 6 6 6 6 1 1 1 1 1 1 1 0.037219124 0.026000157 0.027650101 -0.024471004 -0.034472759 0.026601102 0.011571835 -0.016509341 -0.048596811 -0.001208612 -0.004570779 -0.018632458 0.015428465 0.024727722 -0.013231696 0.001223104 0.006244952 0.005684032 -0.015552022 0.017273046 0.005904756 -0.004886145 -0.005892270 0.018994710 -0.016401290 -0.005888691 -0.001028364 -0.000480487 -0.009847634 -0.000374869 -0.001411475 0.001924858 -0.002895885 -0.000196065 0.000962437 -0.001056381 0.000047667 0.004009303 -0.001529745 0.002655208 -0.002175816 -0.001525618 -0.002174680 -0.000951129 0.003222511 -0.001363623 -0.000834056 0.000814615 0.048596811 0.015152098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2009.43846654041 -2009.43850622545 -0.000039685036 -2009.43850467745 0.000001547996 -2009.43850700754 -0.000002330087 -2009.43850701553 -0.000000007990 -2009.43850703237 -0.000000016842 -2009.43850703283 -0.000000000453 -2009.43850703288 -0.000000000056 -2009.43850703286 0.000000000017 -2009.43850703 9 2.003388507623e+03 -6.458500566085e+03 1.599392079464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 -100.732620 -100.730658 -100.726930 -88.093405 -18.801279 -10.088749 -10.021202 -9.938205 -9.904742 -9.211242 -9.209368 -9.205566 -7.694294 -7.037597 -7.036097 -7.032340 -7.023230 -7.022789 -7.021120 -7.020707 -7.017328 -7.016908 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74388 1.22396 0.97495 1.01109 1.09568 0.90807 1.79373 1.79576 1.79697 0.22814 0.22790 0.22785 0.80751 0.83416 0.84919 0.76761 0.77927 0.81350 0.74388 1.22396 0.97490 1.01121 1.09611 0.90867 1.80326 1.78294 1.80028 0.22705 0.22920 0.22738 0.93254 0.66792 0.89369 0.94052 0.53544 0.87632 0.74387 1.22396 0.97491 1.01115 1.09371 0.91372 1.80196 1.80277 1.78177 0.22732 0.22721 0.22945 0.91397 0.92485 0.65089 0.93323 0.93736 0.51806 0.74108 1.22729 0.97828 1.00846 1.07765 0.87921 1.78816 1.80392 1.80216 0.21290 0.21037 0.21085 0.56288 0.76566 0.74151 0.33669 0.74288 0.70350 1.13238 0.85942 0.95186 0.89381 1.32896 1.02767 1.07785 0.51171 0.29404 0.27239 1.17454 0.81412 0.73083 0.65342 0.82699 0.73399 0.95283 -0.01877 0.08712 0.29536 1.17493 0.81359 0.71611 0.99955 0.85899 0.76375 0.73866 0.15551 0.20415 0.19168 1.17436 0.81427 0.72119 0.75749 0.80171 0.93400 0.89250 0.07027 0.22270 0.18391 1.17423 0.81441 0.72344 0.68814 0.86874 0.92700 0.91564 0.13960 0.20678 0.19920 0.50714 0.17759 0.51150 0.22974 0.50869 0.21217 0.50819 0.25945 0.50867 0.26061 0.50811 0.26508 0.47626 0.16167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O C C C C H H H H H H H 0.120790 0.124742 0.089846 0.206519 -0.350085 -0.250440 -0.616921 -0.572397 -0.657173 0.315266 0.258759 0.279131 0.232365 0.230714 0.226814 0.362071 0.00000 -1.05119276e+00 1.97075585e-01 7.82507930e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6719 0.5009 0.1989 2.7257 -77.9804 -85.1323 -80.3477 0.1413 -1.9454 -3.4706 3.1731 -3.9788 0.8058 0.1413 -1.9454 -3.4706 -105.7738 4.4229 -24.1222 -21.4827 3.9264 -5.1669 -23.4188 6.7315 -15.3648 0.3052 -2238.5305 -578.2581 -477.8111 -38.8892 -92.1346 -49.2922 -30.8726 -96.6474 -8.6090 -479.0496 -462.5200 -172.3883 4.2282 -22.6456 -13.8574 0 -2009.438507 7.24E-9 7.422E-5 2.3591054,-2.9581624,0.599057,0.1050872,-1.4463268,-2.5803282 C01 [X(C4H7Cl3O1S1)] -1.0511928 0.1970756 0.0782508 @ -0.000055878 -0.000071629 -0.000076697 -0.000011392 -0.000073650 0.000036197 0.000000345 0.000004253 0.000070625 0.000133377 0.000079075 0.000071783 0.000015439 0.000141826 0.000032740 -0.000101778 -0.000293907 -0.000158993 0.000032062 0.000212529 0.000014525 -0.000109426 0.000014786 -0.000026020 0.000036557 0.000009414 0.000019254 0.000019087 -0.000017487 0.000025839 0.000028199 -0.000009528 0.000015244 0.000019096 -0.000002002 0.000019587 0.000000200 0.000005639 -0.000007602 -0.000011846 0.000005018 0.000004866 -0.000008527 0.000002656 -0.000020406 0.000014488 -0.000006992 -0.000020942 202.46619999999996 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271895 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7Cl3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.46619999999996 0 1 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8553.inp" -scrdir="/scratch/" chk=000271895-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 000271895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 32 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 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 (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| 0.000290 0.000087 0.034571 0.012819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.601716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.2813990092 136 292 136 53 53 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.46619999999996 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 3.011839 0.000000 3.029143 3.045501 0.000000 4.544118 3.392148 3.389102 0.000000 3.080864 4.119898 3.219698 2.786734 0.000000 2.796186 2.813356 2.812230 1.904842 1.439509 0.000000 1.865148 1.853107 1.875052 2.850938 2.480943 1.549676 0.000000 5.566033 4.800912 5.093058 1.906832 3.233493 2.817937 4.236178 0.000000 7.005379 5.959041 6.095864 2.811869 4.555279 4.214933 5.535020 1.534298 0.000000 2.959568 2.949297 3.781301 2.479491 2.033053 1.101861 2.159220 2.804205 4.315744 0.000000 5.571676 4.652211 5.563454 2.476137 3.680928 3.041197 4.379665 1.103386 2.194488 2.629862 0.000000 5.390551 5.244893 5.144310 2.462953 2.687973 2.782150 4.317508 1.102418 2.198026 2.795413 1.802259 0.000000 7.253487 6.367202 5.980030 3.010403 4.613414 4.482154 5.746232 2.191145 1.104038 4.817456 3.114346 2.541002 0.000000 7.379911 5.876159 6.321825 3.003924 5.246291 4.638354 5.779465 2.195553 1.104528 4.722135 2.554349 3.119534 1.789530 0.000000 7.723172 6.832727 7.076293 3.806485 5.184078 4.979189 6.392129 2.172748 1.105607 4.913692 2.536415 2.554860 1.788378 1.786438 0.000000 3.460888 4.443823 2.809236 2.903914 0.994772 1.998310 2.716816 3.633293 4.744628 2.870238 4.288557 3.119783 4.576617 5.427441 5.462911 0.000000 C4H7Cl3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.46619999999996 AuxInfo=1/0/N:9,8,6,7,1,2,3,5,4/E:(5,6,7)/rA:16ClClClSOCCCCHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s8;s6;s8;s8;s9;s9;s9;s5;/rC:;;;;;;;;;;;;;;;; 1.2626824 0.4822890 0.4601255 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= 3570 NPrTT= 16137 LenC2= 3130 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.20D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2009.24321142298 -2008.67058594927 0.572625473707 -2009.34135088802 -0.670764938744 -2009.40146925296 -0.060118364941 -2009.43420300207 -0.032733749113 -2009.43747988661 -0.003276884535 -2009.43842563972 -0.000945753114 -2009.43853057888 -0.000104939163 -2009.43853680799 -0.000006229102 -2009.43853784328 -0.000001035295 -2009.43853684205 0.000001001230 -2009.43853701129 -0.000000169242 -2009.43853692006 0.000000091232 -2009.43853709062 -0.000000170556 -2009.43853709398 -0.000000003368 -2009.43853709409 -0.000000000105 -2009.43853709407 0.000000000017 -2009.43853709408 -0.000000000010 -2009.43853709 18 2.003388459331e+03 -6.458500351531e+03 1.599391956096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689222. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.63D-15 1.96D-09 XBig12= 1.33D+02 3.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.63D-15 1.96D-09 XBig12= 2.42D+01 8.42D-01. 48 vectors produced by pass 2 Test12= 8.63D-15 1.96D-09 XBig12= 2.66D-01 7.25D-02. 48 vectors produced by pass 3 Test12= 8.63D-15 1.96D-09 XBig12= 5.31D-04 2.91D-03. 37 vectors produced by pass 4 Test12= 8.63D-15 1.96D-09 XBig12= 1.76D-07 4.30D-05. 4 vectors produced by pass 5 Test12= 8.63D-15 1.96D-09 XBig12= 1.25D-11 4.26D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.96D-09 XBig12= 1.75D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 236 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.538 -7.375 86.656 -1.166 1.125 83.979 168.642 -22.487 169.106 -5.934 8.177 160.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.500S 2018-03-15T08:16:58.000+01:00 -100.73261 -100.73065 -100.72692 -88.09343 -18.80128 -10.08874 -10.02120 -9.93822 -9.90475 -9.21123 -9.20936 -9.20556 -7.69431 -7.03759 -7.03609 -7.03233 -7.02322 -7.02278 -7.02112 -7.02070 -7.01732 -7.01690 -5.71782 -5.71322 -5.70297 -0.97947 -0.86340 -0.77285 -0.76872 -0.74353 -0.69462 -0.63124 -0.56286 -0.55241 -0.48098 -0.46249 -0.44407 -0.42036 -0.41314 -0.40069 -0.37011 -0.35177 -0.32935 -0.32126 -0.31314 -0.31234 -0.29820 -0.29360 -0.28690 -0.28125 -0.27286 -0.26069 -0.20785 -0.09822 -0.06289 -0.05560 -0.01829 0.02668 0.04004 0.08581 0.10022 0.12265 0.13106 0.14250 0.16013 0.16497 0.17598 0.18231 0.25517 0.26197 0.27630 0.27829 0.29132 0.31092 0.32987 0.33615 0.34809 0.36902 0.41748 0.44696 0.50703 0.54222 0.54809 0.58123 0.59821 0.61318 0.62571 0.63739 0.65718 0.66600 0.69724 0.71667 0.73129 0.78118 0.79181 0.80582 0.84198 0.88481 0.89693 0.91541 0.91896 0.95837 0.97940 1.01657 1.04576 1.05899 1.08298 1.11050 1.15734 1.25750 1.60030 5.13213 5.14163 5.24905 5.84347 5.84619 5.86236 5.87065 5.88486 5.89214 5.89308 5.89568 5.89811 7.34471 8.55797 8.69473 8.70789 22.37585 22.50589 22.51850 22.61452 41.45145 191.58017 217.42647 217.57413 217.59017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O C C C C H H H H H H H 0.120756 0.124686 0.089805 0.206444 -0.350089 -0.250453 -0.616745 -0.572362 -0.657183 0.315260 0.258761 0.279128 0.232376 0.230720 0.226824 0.362071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl S O C C C C 0.120756 0.124686 0.089805 0.206444 0.011982 0.064808 -0.616745 -0.034473 0.032737 0.00000 -1.02651648e+00 -2.60213816e-01 -1.70040581e-01 1.16537628e+02 -7.37501952e+00 8.66558852e+01 -1.16609008e+00 1.12489252e+00 8.39785714e+01 -12.0077 -0.0020 -0.0012 0.0016 6.8017 8.2309 36.9858 52.2183 72.1488 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 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 36.9027 52.1358 72.1350 108.4865 166.7304 174.1585 198.6934 237.1657 248.1886 265.3475 289.4711 335.1810 352.0748 403.7803 460.6131 553.4288 617.0101 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