Gaussian 09 GINC-KIMIK2156 CBGUSER 000011046 EM64L-G09RevD.01 16-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 109.5132 0 1 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22036.inp" -scrdir="/scratch/" chk=000011046.chk nprocshared=12 mem=21GB #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 000011046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 3 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 3 4 5 4 8 9 10 11 6 12 13 7 14 15 16 17 1.7788 1.4557 1.4558 1.4581 1.5008 1.0824 1.0818 1.0825 1.0819 1.528 1.0987 1.0986 1.5236 1.0977 1.0977 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 8 2 2 3 3 10 2 2 2 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 8 9 8 9 9 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 110.6375 110.5835 118.7975 115.6732 118.3853 117.8959 115.4517 115.4977 120.0628 117.7269 118.5735 114.807 110.349 114.2805 108.7579 109.1285 107.9069 106.1589 110.9487 109.7005 109.6292 109.7488 109.5802 107.1548 110.4478 107.622 107.6486 111.1827 111.2026 108.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 3 4 4 4 8 8 9 9 2 2 2 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 10 11 6 12 13 6 12 13 10 11 10 11 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 -4.5719 -148.507 148.5428 4.1392 178.947 -57.6364 60.7642 -114.2186 9.198 127.5986 -147.1477 -1.4597 -0.1377 145.5504 -179.6056 -58.1804 59.2278 54.0355 175.4607 -67.131 -60.9022 60.523 177.9312 179.439 60.0331 -61.1088 58.0422 -61.3638 177.4943 -59.3655 -178.7715 60.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10616 LenC2= 2092 LenP2D= 7462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.36D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00437 0.00498 0.02488 0.03681 0.03721 0.03965 0.04395 0.04566 0.04803 0.04931 0.05575 0.05676 0.05687 0.08092 0.09117 0.12044 0.12216 0.12383 0.12557 0.15304 0.16000 0.16192 0.17035 0.17813 0.20789 0.22130 0.22326 0.24401 0.28808 0.29812 0.30464 0.33530 0.33892 0.33934 0.33984 0.34057 0.34333 0.34469 0.35597 0.35709 0.35738 0.35808 0.37053 0.40058 RFO step: Lambda=-1.89831675D-06. 1 2 3 0.00228189 0.00000384 0.00000000 0.00000647 0.00000578 0.00000578 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.58592 2.85140 2.85314 2.81359 2.87649 2.07753 2.06725 2.06745 2.07809 2.92067 2.11668 2.09242 2.88690 2.08690 2.08968 2.08056 2.08131 2.02247 2.01868 2.06297 2.01483 2.04005 2.10105 2.00777 2.01473 2.06239 2.10026 2.04146 2.00809 1.90569 1.96727 1.87369 1.91730 1.92137 1.87777 1.94260 1.89767 1.91221 1.92126 1.91657 1.87208 1.92667 1.83144 1.82894 1.96825 1.97262 1.92552 -0.00250 -2.47895 2.47389 -0.00217 -2.72676 -0.59084 1.47383 -1.53815 0.59777 2.66244 -2.58185 0.00168 -0.00025 2.58329 -3.10113 -0.98194 1.05899 1.01642 3.13561 -1.10665 -1.04834 1.07085 3.11177 -3.13031 1.11060 -1.08839 1.04750 -0.99478 3.08941 -1.00978 -3.05206 1.03213 -0.00058 -0.00009 -0.00001 0.00000 0.00008 0.00006 0.00009 0.00006 0.00004 0.00005 0.00010 -0.00001 0.00012 0.00003 0.00002 0.00005 0.00006 0.00008 0.00002 0.00011 -0.00006 0.00016 -0.00007 -0.00008 -0.00007 0.00006 -0.00003 0.00014 -0.00005 0.00015 -0.00004 -0.00010 -0.00004 -0.00001 0.00003 -0.00003 0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00007 0.00007 0.00008 -0.00011 -0.00011 0.00003 -0.00014 -0.00006 -0.00010 0.00001 -0.00005 -0.00001 -0.00007 0.00004 0.00008 0.00003 -0.00004 0.00006 -0.00005 0.00005 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00007 0.00007 0.00003 -0.00004 0.00010 -0.00207 -0.00130 -0.00098 -0.00012 0.00007 -0.00025 -0.00003 -0.00005 -0.00027 0.00031 -0.00028 0.00024 0.00055 0.00004 0.00010 0.00007 0.00005 -0.00032 -0.00108 0.00019 -0.00028 0.00122 -0.00078 -0.00020 -0.00013 0.00037 -0.00061 0.00100 -0.00029 0.00111 -0.00007 0.00074 -0.00029 -0.00105 -0.00049 0.00034 0.00008 0.00025 -0.00028 -0.00019 -0.00021 0.00054 0.00104 0.00109 -0.00078 -0.00074 -0.00093 -0.00233 -0.00183 0.00049 0.00065 -0.00249 -0.00212 -0.00228 -0.00239 -0.00201 -0.00218 -0.00041 -0.00026 0.00002 0.00017 0.00030 0.00022 0.00015 -0.00016 -0.00025 -0.00032 0.00127 0.00118 0.00111 -0.00041 -0.00157 0.00085 -0.00054 -0.00170 0.00072 0.00001 -0.00116 0.00127 -0.00162 0.00015 0.00051 -0.00002 0.00006 0.00028 0.00028 0.00019 0.00023 -0.00024 0.00043 -0.00018 0.00004 0.00008 -0.00003 0.00012 0.00015 0.00101 0.00018 0.00079 -0.00002 0.00093 -0.00083 -0.00055 -0.00048 -0.00036 0.00042 0.00052 -0.00014 -0.00002 0.00009 -0.00106 0.00024 0.00044 0.00030 -0.00052 0.00021 0.00047 -0.00003 -0.00016 0.00006 0.00028 0.00053 0.00053 -0.00049 -0.00051 -0.00017 -0.00111 -0.00121 -0.00179 -0.00031 0.00257 0.00293 0.00266 0.00283 0.00318 0.00292 -0.00022 0.00128 -0.00125 0.00024 0.00317 0.00294 0.00340 0.00291 0.00267 0.00313 0.00213 0.00190 0.00236 0.00258 0.00204 0.00311 0.00268 0.00214 0.00321 0.00272 0.00219 0.00326 -0.00369 -0.00114 -0.00047 -0.00014 0.00013 0.00003 0.00025 0.00014 -0.00005 0.00007 0.00016 0.00006 0.00059 0.00012 0.00007 0.00019 0.00020 0.00069 -0.00090 0.00098 -0.00030 0.00215 -0.00161 -0.00076 -0.00061 0.00002 -0.00018 0.00152 -0.00042 0.00110 0.00002 -0.00031 -0.00005 -0.00061 -0.00020 -0.00017 0.00029 0.00072 -0.00032 -0.00035 -0.00015 0.00081 0.00157 0.00162 -0.00126 -0.00123 -0.00107 -0.00345 -0.00304 -0.00130 0.00034 0.00007 0.00081 0.00037 0.00044 0.00118 0.00074 -0.00063 0.00102 -0.00123 0.00041 0.00348 0.00316 0.00355 0.00275 0.00243 0.00282 0.00339 0.00308 0.00346 0.00217 0.00046 0.00398 0.00214 0.00043 0.00394 0.00273 0.00102 0.00453 3.58223 2.85025 2.85267 2.81345 2.87662 2.07755 2.06750 2.06759 2.07804 2.92074 2.11684 2.09248 2.88749 2.08702 2.08975 2.08075 2.08151 2.02316 2.01778 2.06395 2.01453 2.04220 2.09943 2.00701 2.01412 2.06241 2.10009 2.04298 2.00767 1.90679 1.96729 1.87338 1.91725 1.92076 1.87757 1.94243 1.89796 1.91293 1.92094 1.91622 1.87193 1.92748 1.83301 1.83057 1.96699 1.97139 1.92445 -0.00594 -2.48199 2.47259 -0.00183 -2.72669 -0.59003 1.47421 -1.53771 0.59894 2.66319 -2.58248 0.00270 -0.00148 2.58370 -3.09765 -0.97878 1.06253 1.01916 3.13804 -1.10384 -1.04495 1.07393 3.11524 -3.12813 1.11107 -1.08442 1.04964 -0.99434 3.09336 -1.00705 -3.05104 1.03667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000577 0.000092 0.008280 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.267277e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 3 4 5 4 8 9 10 11 6 12 13 7 14 15 16 17 1.8976 1.5089 1.5098 1.4889 1.5222 1.0994 1.0939 1.094 1.0997 1.5455 1.1201 1.1073 1.5277 1.1043 1.1058 1.101 1.1014 -DE/DX = -0.0006|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 4 2 2 4 4 8 2 2 3 3 10 2 2 2 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 8 9 8 9 9 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 115.8792 115.6616 118.1996 115.4412 116.8863 120.3812 115.0365 115.4354 118.1665 120.3363 116.9669 115.055 109.1882 112.7163 107.3545 109.8534 110.0866 107.5885 111.3029 108.7285 109.5614 110.08 109.8115 107.2624 110.3902 104.9336 104.7908 112.7724 113.023 110.3243 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 5 5 5 5 3 3 3 4 4 4 8 8 9 9 2 2 2 12 12 12 13 13 13 5 5 5 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 10 11 6 12 13 6 12 13 10 11 10 11 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 -0.1432 -142.0334 141.7436 -0.1241 -156.232 -33.8527 84.4444 -88.1298 34.2496 152.5467 -147.9293 0.0963 -0.0143 148.0114 -177.6817 -56.2609 60.6755 58.2363 179.6571 -63.4065 -60.0657 61.3552 178.2915 -179.3533 63.6328 -62.3604 60.0174 -56.9965 177.0103 -57.8561 -174.87 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.166636 0.000000 6.445143 1.455665 0.000000 6.048377 1.455807 1.500813 0.000000 4.100556 1.458130 2.396102 2.395437 0.000000 2.716473 2.451643 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-0.22049 -0.02164 0.07743 -0.04878 -0.04792 -0.10076 0.14465 0.02232 0.03560 0.00198 -0.00879 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22407 0.97362 1.01205 1.08046 0.92041 1.78890 1.79894 1.80103 0.22836 0.22777 0.22765 0.74829 0.87370 0.89968 0.66619 0.87826 0.92431 1.15974 0.83029 0.87752 0.80850 0.87473 0.96574 1.10367 -0.01207 0.14533 0.29754 1.17419 0.81430 0.75058 0.57303 0.86542 0.89231 0.93076 0.12022 0.12580 0.18691 1.17421 0.81428 0.75238 0.57514 0.89051 0.89438 0.89989 0.15134 0.13533 0.17741 1.17430 0.81418 0.73759 0.61240 0.83771 0.91293 0.90423 0.03786 0.16672 0.18518 1.17426 0.81420 0.72850 0.57918 0.84455 0.91207 0.92191 0.03660 0.16399 0.16577 1.17431 0.81416 0.72926 0.76349 0.78586 0.92159 0.94365 0.06558 0.20640 0.22770 0.51997 0.25470 0.52067 0.23207 0.52118 0.22955 0.51964 0.25460 0.52080 0.30246 0.51952 0.26665 0.51264 0.24514 0.51420 0.25823 0.51517 0.22688 0.51563 0.22721 -2.3386 1.3559 -2.0274 3.3790 -58.2481 -48.7292 -51.0589 1.8081 0.2125 0.5567 -5.5694 3.9496 1.6198 1.8081 0.2125 0.5567 -120.6588 4.7882 -2.0340 -25.8609 5.5597 1.7105 -21.2855 1.7587 0.3075 -1.0813 -2028.5710 -148.3047 -111.1713 27.3368 -30.8177 26.8482 1.3293 -8.7387 3.8630 -329.3000 -335.6572 -46.4326 -2.6603 -1.3547 6.2250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.288664 0.000000 6.629900 1.508896 0.000000 5.953052 1.509818 1.522174 0.000000 4.233616 1.488888 2.540610 2.538367 0.000000 2.820399 2.473492 3.827834 3.298377 1.545550 0.000000 1.897585 3.835395 5.045578 4.649501 2.537342 1.527680 0.000000 6.845351 2.247924 1.099380 2.244814 2.703795 4.151431 5.119152 0.000000 7.491462 2.211708 1.093940 2.279921 3.430291 4.671327 5.946996 1.850205 0.000000 6.435769 2.212550 2.279516 1.094049 3.427455 3.912455 5.360823 3.168117 2.628011 0.000000 5.723272 2.248620 2.245986 1.099678 2.699510 3.314437 4.454539 2.518016 3.169585 1.850739 0.000000 4.542959 2.181613 2.690231 2.688316 1.120099 2.195269 2.777072 2.451555 3.726993 3.724791 2.447625 0.000000 4.558554 2.103879 2.970094 3.411354 1.107261 2.188659 2.790081 3.010639 3.665583 4.277640 3.703468 1.797275 0.000000 2.998353 2.673421 4.167794 3.696285 2.168952 1.104340 2.170675 4.689146 4.815054 4.096573 3.980546 3.099720 2.516503 0.000000 2.974740 2.722611 3.970359 3.030728 2.180826 1.105810 2.168349 4.359678 4.854056 3.493481 2.849420 2.546631 3.099238 1.779650 0.000000 2.426886 4.197329 5.373171 5.256363 2.851753 2.201827 1.100985 5.391503 6.186496 6.010855 5.196289 3.195638 2.656278 2.530252 3.104710 0.000000 2.425070 4.219383 5.203002 4.796268 2.845474 2.205209 1.101382 5.080783 6.202243 5.607908 4.367818 2.629288 3.202134 3.109261 2.543973 1.807641 0.000000 8.4108404 0.6705145 0.6463127 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10616 LenC2= 2090 LenP2D= 7405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.04D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -710.712369638912 -710.581892787825 0.130476851087 -710.829854304762 -0.247961516937 -710.831829173571 -0.001974868808 -710.834339932698 -0.002510759127 -710.834383744970 -0.000043812272 -710.834391882142 -0.000008137172 -710.834553462814 -0.000161580672 -710.834553518595 -0.000000055781 -710.834553535259 -0.000000016664 -710.834553551544 -0.000000016284 -710.834553552313 -0.000000000770 -710.834553552364 -0.000000000051 -710.834553552372 -0.000000000007 -710.834553552364 0.000000000008 -710.834553552 15 7.089079373302e+02 -2.378420469809e+03 6.075863905737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12742589. IVT= 49160 IEndB= 49160 NGot= 2818572288 MDV= 2806754603 LenX= 2806754603 LenY= 2806744558 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.20061054e-01 5.33467742e-01 -7.97649900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.036591654 -0.016884032 0.011135157 0.027490470 0.000864955 0.013894673 -0.029134069 0.008878022 -0.000319096 -0.025675307 -0.023939239 -0.007466525 0.027300555 0.011603463 0.012606571 0.000961572 -0.001384240 -0.002581310 -0.027530171 0.012361655 -0.008287528 -0.000135088 0.008082505 -0.006515536 -0.006332711 0.003276010 0.005695654 -0.003576627 -0.008284897 0.000689583 0.004651211 -0.000614925 -0.009358807 -0.003915723 -0.000543931 -0.011506190 -0.000225782 0.006958778 0.002905131 -0.000838709 0.000299758 0.004275219 0.000187794 -0.005766094 -0.000480091 0.000281166 0.005525661 0.001201606 -0.000100234 -0.000433448 -0.005888511 0.036591654 0.012245962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.849302707171 -710.849509825334 -0.000207118162 -710.849508940266 0.000000885068 -710.849512124700 -0.000003184434 -710.849461399734 0.000050724966 -710.849461318413 0.000000081322 -710.849461476782 -0.000000158369 -710.849461519230 -0.000000042447 -710.849461521809 -0.000000002579 -710.849461521824 -0.000000000016 -710.849461521813 0.000000000011 -710.849461522 11 7.082748290928e+02 -2.361610601185e+03 5.996436714999e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12741953. IVT= 49160 IEndB= 49160 NGot= 2818572288 MDV= 2806754603 LenX= 2806754603 LenY= 2806744558 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= 4851 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 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 -100.679987 -14.007227 -9.955923 -9.934802 -9.929269 -9.929065 -9.906954 -9.158660 -6.984372 -6.970821 -6.970670 -0.884981 -0.768672 -0.712759 -0.638375 -0.563494 -0.555020 -0.530046 -0.453548 -0.444289 -0.426067 -0.391111 -0.374045 -0.356680 -0.338009 -0.331054 -0.309417 -0.293734 -0.281848 -0.246273 -0.246040 -0.192048 -0.026659 0.055665 0.064910 0.083084 0.088245 0.092669 0.122014 0.131053 0.141066 0.149193 0.174417 0.182872 0.185288 0.202887 0.213816 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0.03543 -0.09479 0.08924 -0.14387 0.47971 -0.75065 0.48334 -0.00958 -0.13903 0.01078 -1.04056 1.01152 0.39596 -0.98944 -0.46226 0.80371 -0.15862 -0.56350 -0.07116 0.11703 1.23237 -0.14548 -0.03061 0.36031 -0.39253 0.18673 -0.64243 -0.04997 0.88011 -0.90441 0.31699 -0.77687 -0.48167 -0.28610 -0.15492 0.13636 -0.72870 -0.33213 0.24751 0.08811 -1.33026 0.08584 0.24698 1.03489 -0.17769 -0.91471 -0.61499 1.70233 0.48064 1.40112 -0.88715 -0.47885 -0.26911 -0.42334 -0.35657 0.07297 -0.20743 0.01524 0.06930 -0.02930 -0.05194 -0.10430 0.12328 0.01499 0.03170 0.00959 -0.00467 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22405 0.97393 1.01236 1.08052 0.92882 1.78998 1.79534 1.80214 0.22883 0.22844 0.22795 0.75504 0.82322 0.90938 0.74368 0.83643 0.97167 1.15985 0.83029 0.87662 0.83172 0.85570 0.92152 1.11514 0.01847 0.14145 0.33934 1.17430 0.81434 0.74913 0.59474 0.83780 0.88608 0.91822 0.12533 0.11881 0.19432 1.17430 0.81434 0.74973 0.59595 0.87416 0.86343 0.90426 0.16156 0.10085 0.17872 1.17438 0.81423 0.73709 0.63322 0.81410 0.90106 0.90177 0.04368 0.15892 0.21216 1.17428 0.81425 0.72881 0.58850 0.83647 0.89940 0.93270 0.02592 0.14455 0.17381 1.17447 0.81413 0.73242 0.77701 0.77086 0.85488 0.95203 0.09091 0.17478 0.24182 0.51245 0.27525 0.51474 0.24246 0.51479 0.24192 0.51221 0.27332 0.51159 0.32318 0.51440 0.25720 0.50905 0.24859 0.51069 0.26413 0.51132 0.22950 0.51162 0.23287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N C C C C C H H H H H H H H H H -0.075592 -0.090099 -0.413089 -0.417306 -0.390618 -0.318692 -0.583314 0.212297 0.242797 0.243286 0.214467 0.165229 0.228403 0.242368 0.225171 0.259181 0.255511 0.00000 -9.53048227e-01 5.61117189e-01 -7.33380094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4224 1.4262 -1.8641 3.3730 -58.9734 -48.7388 -51.4239 3.8086 1.2320 -0.3293 -5.9280 4.3065 1.6215 3.8086 1.2320 -0.3293 -124.2734 11.8572 3.3796 -25.8721 14.9958 5.0487 -20.6170 4.4412 3.3723 0.5660 -2068.5835 -191.8106 -105.6469 82.6854 3.0528 78.6577 1.1350 20.1802 -0.6009 -342.4785 -342.6599 -50.2292 -7.5376 7.2973 24.1984 0 -710.8494615 8.74E-9 1.937E-4 -4.4073542,3.2017991,1.205555,2.8316105,0.9159509,-0.2448351 C01 [X(C5H10Cl1N1)] -0.9530482 0.5611172 -0.7333801 @ -0.000455027 0.000339867 -0.000105855 -0.000237928 0.000235240 -0.000001775 0.000305840 -0.000058325 -0.000105955 -0.000097657 0.000037850 -0.000072165 0.000119617 -0.000181536 0.000067703 -0.000191294 0.000068125 -0.000038418 0.000861382 -0.000569409 0.000161664 -0.000132761 0.000155957 0.000049895 -0.000071385 -0.000023998 0.000067505 0.000068781 -0.000056527 0.000080677 0.000066350 -0.000102899 0.000006940 -0.000028843 0.000010007 -0.000100627 -0.000051750 -0.000012501 0.000018889 0.000017745 -0.000000392 0.000028027 0.000072467 -0.000030108 0.000007174 -0.000112182 0.000092812 -0.000014421 -0.000133355 0.000095836 -0.000049261 109.5132 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000011046 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 109.5132 0 1 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23031.inp" -scrdir="/scratch/" chk=000011046-Freq.chk nprocshared=12 mem=21GB #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 000011046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 1.0078250 3 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000726 0.000184 0.016108 0.005031 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.982973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.8426230106 98 220 98 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.288664 0.000000 6.629900 1.508895 0.000000 5.953053 1.509818 1.522174 0.000000 4.233616 1.488888 2.540610 2.538368 0.000000 2.820400 2.473492 3.827833 3.298377 1.545550 0.000000 1.897585 3.835395 5.045578 4.649502 2.537341 1.527680 0.000000 6.845351 2.247923 1.099379 2.244813 2.703795 4.151430 5.119152 0.000000 7.491462 2.211708 1.093941 2.279921 3.430291 4.671327 5.946996 1.850205 0.000000 6.435770 2.212550 2.279516 1.094049 3.427456 3.912455 5.360823 3.168117 2.628011 0.000000 5.723272 2.248619 2.245986 1.099677 2.699510 3.314436 4.454538 2.518015 3.169585 1.850739 0.000000 4.542959 2.181613 2.690231 2.688316 1.120100 2.195269 2.777073 2.451555 3.726994 3.724791 2.447625 0.000000 4.558554 2.103879 2.970093 3.411354 1.107260 2.188658 2.790080 3.010638 3.665582 4.277639 3.703467 1.797275 0.000000 2.998353 2.673421 4.167794 3.696286 2.168952 1.104340 2.170674 4.689146 4.815054 4.096573 3.980545 3.099720 2.516503 0.000000 2.974741 2.722612 3.970359 3.030728 2.180826 1.105810 2.168349 4.359677 4.854056 3.493481 2.849420 2.546631 3.099238 1.779649 0.000000 2.426886 4.197329 5.373171 5.256363 2.851753 2.201827 1.100985 5.391502 6.186496 6.010855 5.196288 3.195638 2.656278 2.530252 3.104710 0.000000 2.425071 4.219383 5.203002 4.796268 2.845474 2.205210 1.101383 5.080782 6.202243 5.607908 4.367817 2.629289 3.202134 3.109261 2.543974 1.807642 0.000000 C5H10ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109.5132 AuxInfo=1/0/N:6,7,5,3,4,1,2/E:(4,5)/rA:17ClNCCCCCHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 8.4108388 0.6705144 0.6463126 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= 2211 NPrTT= 10616 LenC2= 2090 LenP2D= 7405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.04D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -710.739095073760 -710.771279467452 -0.032184393692 -710.842935006168 -0.071655538717 -710.845371861843 -0.002436855674 -710.849398007979 -0.004026146136 -710.849442029145 -0.000044021166 -710.849458289804 -0.000016260659 -710.849458796761 -0.000000506958 -710.849450313301 0.000008483461 -710.849450381794 -0.000000068494 -710.849450373147 0.000000008647 -710.849450395032 -0.000000021885 -710.849450395212 -0.000000000180 -710.849450395259 -0.000000000046 -710.849450395264 -0.000000000005 -710.849450395 15 7.082749244224e+02 -2.361610772254e+03 5.996437744263e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12742117. IVT= 49324 IEndB= 49324 NGot= 2818572288 MDV= 2806754439 LenX= 2806754439 LenY= 2806744394 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12734471. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 8.41D+01 2.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 7.63D+00 7.39D-01. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 6.20D-02 3.72D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 2.26D-05 5.80D-04. 23 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 1.05D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 4.69D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 230 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.916 5.128 62.622 -1.401 -0.607 51.793 127.652 14.944 104.053 -4.728 -0.099 86.661 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.200S 2017-04-16T22:46:17.000+02:00 -100.67998 -14.00723 -9.95592 -9.93480 -9.92927 -9.92906 -9.90695 -9.15865 -6.98436 -6.97081 -6.97066 -0.88498 -0.76867 -0.71276 -0.63837 -0.56349 -0.55502 -0.53005 -0.45355 -0.44429 -0.42607 -0.39111 -0.37405 -0.35668 -0.33801 -0.33105 -0.30942 -0.29374 -0.28185 -0.24627 -0.24604 -0.19205 -0.02666 0.05565 0.06490 0.08308 0.08823 0.09266 0.12202 0.13105 0.14107 0.14919 0.17442 0.18287 0.18528 0.20289 0.21382 0.22487 0.23023 0.25826 0.27140 0.28103 0.29341 0.30224 0.32032 0.32853 0.36054 0.36824 0.37774 0.39487 0.41968 0.43948 0.45643 0.49674 0.55255 0.62605 0.68087 0.71501 0.71869 0.79529 0.81071 0.84947 0.88867 0.89097 0.92346 0.95908 1.01967 1.04420 1.05846 1.08981 1.10774 1.14051 1.14970 1.19687 1.21947 1.33770 1.48867 5.91064 5.91336 5.93149 8.67702 22.43772 22.49271 22.57390 22.58877 22.64160 31.49876 217.55240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N C C C C C H H H H H H H H H H -0.075602 -0.090068 -0.413137 -0.417316 -0.390604 -0.318725 -0.583282 0.212304 0.242797 0.243312 0.214435 0.165232 0.228419 0.242369 0.225184 0.259179 0.255503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl N C C C C C -0.075602 -0.090068 0.041964 0.040432 0.003046 0.148828 -0.068599 0.00000 -9.85011554e-01 -5.20936554e-01 7.20619710e-01 9.19156772e+01 5.12775161e+00 6.26220611e+01 -1.40149627e+00 -6.06672673e-01 5.17925957e+01 -26.7880 -3.0771 0.0032 0.0035 0.0039 7.2616 56.7149 75.1074 108.4105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.6461 75.0910 108.4065 145.7098 254.1996 290.3660 371.2114 454.0036 655.3657 729.4502 775.0604 795.5216 820.3162 859.1948 968.5350 988.9272 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