Gaussian 09 GINC-KIMIK2026 CBGUSER 000088061 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.5233 0 1 AuxInfo=1/0/N:4,6,5,8,7,9,1,3,2/CRV:6.3,9.1/rA:19ClO1NCCCCCC3HHHHHHHHHH/rB:;s1;;s4;s4;s3s5;s6;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9191.inp" -scrdir="/scratch/" chk=000088061.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 9 7 9 5 6 10 11 7 12 13 8 14 15 16 17 9 18 19 1.7386 1.2332 1.459 1.385 1.5278 1.5272 1.0973 1.097 1.525 1.0969 1.0968 1.5251 1.0971 1.0969 1.0955 1.0961 1.5155 1.0948 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 7 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 3 3 3 5 5 16 6 6 6 9 9 18 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 3 8 8 116.8453 117.4893 125.6654 114.5823 109.4371 108.3082 109.4353 108.443 106.3012 113.3675 107.619 109.9047 108.3936 110.4161 106.8828 113.5838 107.625 109.7206 108.2686 110.587 106.7754 112.2084 108.6699 108.6579 110.9161 109.226 107.0022 112.0196 112.2781 108.6006 110.254 106.9025 106.4712 124.3596 119.7794 115.8599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 1 1 1 9 9 9 1 1 7 7 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 6 6 18 18 19 19 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 16 17 5 16 17 2 8 2 8 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 3 16 17 3 16 17 3 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 -110.4395 126.5375 10.4421 69.5387 -53.4843 -169.5797 -3.1111 176.5005 176.9108 -3.4775 61.2493 -178.8915 -62.8474 -62.0801 57.7792 173.8232 -177.5656 -57.7063 58.3377 -64.3851 175.7749 59.9523 58.9452 -60.8947 -176.7173 174.5038 54.6638 -61.1587 -78.9848 42.7636 160.4617 161.5985 -76.6531 41.045 44.8331 166.5815 -75.7204 85.0132 -39.6835 -157.1462 -155.513 79.7904 -37.6723 -38.8547 -163.5514 78.9859 113.4893 -66.1413 -120.6994 59.67 -5.3591 175.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3081 NPrTT= 15096 LenC2= 2970 LenP2D= 10614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.86D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00678 0.00929 0.00973 0.01326 0.02336 0.02676 0.03628 0.04010 0.04536 0.04768 0.04779 0.05074 0.05419 0.05909 0.06245 0.07267 0.08557 0.08684 0.08807 0.08974 0.09720 0.09754 0.10675 0.12512 0.12744 0.14398 0.15881 0.16869 0.22283 0.24547 0.24975 0.26052 0.28477 0.29028 0.29327 0.29960 0.31384 0.33738 0.33980 0.34004 0.34014 0.34026 0.34037 0.34103 0.34165 0.34250 0.34369 0.36448 0.46739 0.87401 RFO step: Lambda=-1.02296138D-05. 1 2 3 0.00222190 0.00000534 0.00000000 0.00001146 0.00001001 0.00001001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.49278 2.38438 2.80104 2.62655 2.92087 2.92388 2.09922 2.09265 2.92200 2.09457 2.09204 2.93754 2.09254 2.09341 2.09699 2.08156 2.91592 2.09449 2.08353 2.01176 2.02425 2.24618 2.01392 1.89477 1.90000 1.89429 1.89830 1.85627 1.98606 1.89602 1.93527 1.87898 1.89559 1.86748 2.00335 1.88814 1.92553 1.87892 1.90444 1.85725 1.98306 1.89871 1.85649 1.92682 1.92592 1.86814 1.99416 1.91432 1.92065 1.93247 1.81741 1.87967 2.16635 2.13579 1.98101 -1.94428 2.18501 0.17804 1.14704 -1.00686 -3.01382 -0.04271 3.08978 -3.13373 -0.00124 1.04000 3.13267 -1.10300 -1.09004 1.00263 3.05014 -3.10383 -1.01116 1.03635 -1.06395 3.12110 1.09603 1.06635 -1.03178 -3.05685 3.07898 0.98084 -1.04423 -1.34144 0.79702 2.85857 2.83947 -1.30526 0.75629 0.82316 2.96162 -1.26001 1.44476 -0.73665 -2.80149 -2.73520 1.36657 -0.69826 -0.72639 -2.90781 1.31054 1.96876 -1.16390 -2.14265 1.00788 -0.12693 3.02360 -0.00119 -0.00144 -0.00063 -0.00018 0.00005 -0.00005 -0.00016 -0.00006 -0.00023 -0.00010 -0.00008 -0.00035 -0.00009 -0.00011 -0.00016 -0.00006 0.00005 -0.00016 -0.00010 0.00009 0.00006 -0.00015 -0.00011 0.00009 -0.00004 0.00004 0.00008 -0.00004 0.00010 -0.00009 -0.00009 0.00003 0.00005 -0.00001 -0.00010 -0.00003 -0.00002 0.00009 0.00009 -0.00003 0.00008 0.00000 0.00002 0.00000 -0.00013 0.00002 -0.00004 0.00027 -0.00011 -0.00017 0.00011 -0.00007 0.00019 -0.00040 0.00021 0.00006 0.00000 -0.00003 -0.00003 -0.00009 -0.00013 0.00017 -0.00016 0.00027 -0.00006 0.00001 0.00005 -0.00006 -0.00003 0.00002 -0.00010 0.00000 0.00004 -0.00007 -0.00009 -0.00012 -0.00006 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00002 -0.00006 0.00000 -0.00005 -0.00004 0.00002 -0.00002 -0.00007 -0.00001 -0.00006 -0.00002 0.00002 0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00005 0.00004 -0.00030 0.00001 -0.00011 0.00021 -0.00021 0.00010 -0.00449 0.00038 0.00008 0.00147 0.00035 0.00028 0.00025 0.00008 0.00011 0.00007 0.00029 0.00017 0.00003 0.00030 0.00012 0.00029 -0.00056 0.00025 0.00018 0.00092 0.00120 -0.00200 -0.00071 0.00021 0.00011 0.00022 -0.00002 0.00026 -0.00036 0.00070 -0.00028 -0.00006 0.00001 0.00002 -0.00032 0.00041 0.00001 -0.00011 0.00008 -0.00005 0.00001 -0.00007 -0.00007 0.00019 0.00005 -0.00013 0.00051 -0.00009 0.00012 0.00003 -0.00052 -0.00010 -0.00095 -0.00002 0.00072 0.00201 0.00181 0.00203 0.00604 0.00584 0.00606 0.00424 -0.00349 0.00020 -0.00754 -0.00032 -0.00014 0.00015 -0.00028 -0.00010 0.00019 -0.00076 -0.00058 -0.00030 -0.00195 -0.00190 -0.00208 -0.00200 -0.00194 -0.00212 -0.00157 -0.00152 -0.00170 -0.00091 -0.00084 -0.00086 -0.00152 -0.00145 -0.00147 -0.00151 -0.00145 -0.00146 0.00153 0.00117 0.00127 0.00177 0.00141 0.00151 0.00168 0.00133 0.00143 -0.00343 0.00415 -0.00313 0.00446 -0.00352 0.00407 -0.00209 -0.00206 -0.00176 -0.00140 -0.00042 -0.00058 -0.00083 -0.00032 -0.00093 -0.00047 -0.00061 -0.00170 -0.00039 -0.00069 -0.00073 -0.00045 0.00022 -0.00074 -0.00048 0.00011 -0.00033 -0.00005 -0.00059 0.00055 -0.00039 0.00063 0.00032 -0.00053 0.00047 -0.00101 -0.00079 0.00068 0.00111 -0.00049 -0.00062 -0.00039 -0.00068 0.00149 0.00030 -0.00002 0.00018 0.00039 0.00080 0.00011 -0.00141 -0.00004 -0.00142 0.00215 -0.00068 -0.00045 0.00128 -0.00099 0.00116 -0.00160 0.00044 0.00151 0.00096 0.00041 -0.00548 -0.00603 -0.00658 0.00097 0.00016 0.00800 0.00718 0.00153 0.00199 0.00033 0.00069 0.00115 -0.00051 0.00123 0.00169 0.00003 -0.00026 -0.00148 -0.00087 0.00054 -0.00068 -0.00006 0.00042 -0.00080 -0.00019 -0.00062 0.00010 -0.00076 -0.00011 0.00060 -0.00025 -0.00047 0.00024 -0.00061 0.00037 0.00031 0.00063 0.00055 0.00050 0.00081 0.00148 0.00142 0.00174 -0.00557 -0.00479 -0.00415 -0.00337 -0.00481 -0.00403 -0.00658 -0.00168 -0.00168 0.00008 -0.00006 -0.00030 -0.00058 -0.00024 -0.00082 -0.00040 -0.00032 -0.00153 -0.00036 -0.00040 -0.00061 -0.00016 -0.00034 -0.00049 -0.00030 0.00103 0.00088 -0.00203 -0.00130 0.00076 -0.00028 0.00086 0.00029 -0.00027 0.00012 -0.00032 -0.00107 0.00062 0.00112 -0.00047 -0.00092 0.00002 -0.00067 0.00137 0.00038 -0.00007 0.00020 0.00031 0.00072 0.00030 -0.00136 -0.00017 -0.00091 0.00207 -0.00056 -0.00042 0.00076 -0.00109 0.00026 -0.00157 0.00121 0.00353 0.00277 0.00244 0.00057 -0.00019 -0.00051 0.00522 -0.00333 0.00819 -0.00036 0.00122 0.00186 0.00048 0.00041 0.00105 -0.00033 0.00047 0.00111 -0.00027 -0.00221 -0.00338 -0.00294 -0.00146 -0.00262 -0.00219 -0.00116 -0.00232 -0.00189 -0.00152 -0.00075 -0.00162 -0.00163 -0.00085 -0.00172 -0.00198 -0.00121 -0.00208 0.00189 0.00148 0.00190 0.00232 0.00190 0.00232 0.00316 0.00275 0.00316 -0.00901 -0.00065 -0.00728 0.00108 -0.00833 0.00003 3.48620 2.38270 2.79935 2.62662 2.92081 2.92358 2.09864 2.09241 2.92118 2.09418 2.09172 2.93601 2.09218 2.09301 2.09638 2.08140 2.91558 2.09400 2.08323 2.01279 2.02513 2.24415 2.01262 1.89553 1.89972 1.89514 1.89859 1.85600 1.98619 1.89570 1.93419 1.87960 1.89671 1.86702 2.00242 1.88816 1.92486 1.88028 1.90482 1.85718 1.98327 1.89902 1.85721 1.92712 1.92455 1.86797 1.99325 1.91639 1.92009 1.93205 1.81817 1.87858 2.16661 2.13422 1.98222 -1.94076 2.18777 0.18049 1.14761 -1.00705 -3.01433 -0.03749 3.08644 -3.12554 -0.00161 1.04122 3.13453 -1.10252 -1.08963 1.00368 3.04982 -3.10336 -1.01005 1.03608 -1.06616 3.11772 1.09309 1.06490 -1.03440 -3.05904 3.07782 0.97852 -1.04612 -1.34296 0.79628 2.85696 2.83784 -1.30611 0.75457 0.82117 2.96042 -1.26209 1.44665 -0.73518 -2.79959 -2.73288 1.36848 -0.69594 -0.72324 -2.90506 1.31370 1.95975 -1.16455 -2.14993 1.00896 -0.13526 3.02363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001439 0.000220 0.009473 0.002223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343252e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 3 9 7 9 5 6 10 11 7 12 13 8 14 15 16 17 9 18 19 1.8483 1.2618 1.4822 1.3899 1.5457 1.5473 1.1109 1.1074 1.5463 1.1084 1.1071 1.5545 1.1073 1.1078 1.1097 1.1015 1.543 1.1084 1.1026 -DE/DX = -0.0012|-DE/DX = -0.0014|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 A31 A32 A33 A34 A35 A36 1 1 7 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 3 3 3 5 5 16 6 6 6 9 9 18 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 9 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 3 8 8 115.2653 115.9811 128.6968 115.3891 108.5624 108.8621 108.5347 108.7646 106.3562 113.7929 108.6338 110.8827 107.6575 108.6092 106.9989 114.7835 108.1825 110.3248 107.654 109.1165 106.4127 113.6211 108.7878 106.3692 110.3988 110.347 107.0365 114.2571 109.6827 110.0451 110.7221 104.1299 107.6974 124.1226 122.3718 113.5035 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1 1 1 9 9 9 1 1 7 7 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 6 6 18 18 19 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 16 17 5 16 17 2 8 2 8 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 3 16 17 3 16 17 3 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 -111.3992 125.1918 10.2012 65.7204 -57.6886 -172.6792 -2.4469 177.0311 -179.5492 -0.0712 59.5875 179.4889 -63.1973 -62.455 57.4465 174.7603 -177.8365 -57.935 59.3788 -60.9597 178.8259 62.798 61.0975 -59.1168 -175.1447 176.4123 56.1979 -59.83 -76.8589 45.666 163.7842 162.6894 -74.7857 43.3325 47.1635 169.6884 -72.1934 82.7787 -42.2072 -160.5136 -156.7152 78.2989 -40.0075 -41.6194 -166.6052 75.0884 112.8017 -66.6867 -122.7646 57.747 -7.2723 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 17 H 1S 2S 18 H 1S 2S 19 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 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 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|18 H 1S|2S|19 H 1S|2S 0.74388 1.22396 0.97468 1.01122 1.10789 0.89177 1.78577 1.79829 1.80220 0.22890 0.22767 0.22782 0.70729 0.86842 0.91278 0.56401 0.82915 0.93039 1.13248 0.85921 0.97360 0.84037 1.13928 1.21915 1.03870 0.28476 0.37422 0.36090 1.15937 0.83088 0.82776 0.79156 0.90006 0.94209 1.18250 0.24586 0.13175 0.42593 1.17426 0.81424 0.72626 0.59954 0.89282 0.86212 0.92056 0.15804 0.05165 0.20824 1.17425 0.81424 0.72814 0.59599 0.87907 0.90057 0.90326 0.05999 0.13638 0.16994 1.17425 0.81426 0.72526 0.61189 0.88711 0.89340 0.89990 0.11834 0.12514 0.15698 1.17429 0.81423 0.73731 0.60478 0.83485 0.89879 0.91870 0.05309 0.18679 0.14791 1.17421 0.81415 0.73012 0.62759 0.86749 0.93068 0.90618 0.06085 0.22710 0.14676 1.17449 0.81410 0.79374 0.20039 0.90119 0.83755 0.76881 0.07908 0.00303 0.14658 0.51863 0.28076 0.51941 0.25983 0.51746 0.27518 0.51479 0.25738 0.51867 0.26015 0.51579 0.26116 0.51698 0.25539 0.51430 0.23722 0.51536 0.27031 0.51139 0.23238 4.4729 -2.3050 -1.2394 5.1823 -66.5299 -60.6312 -59.2542 5.3440 0.9470 -0.6546 -4.3915 1.5072 2.8842 5.3440 0.9470 -0.6546 40.7030 20.5200 -6.7384 19.9109 -2.6904 -1.5040 10.9416 9.6301 -5.8669 2.6803 -1052.6568 -632.2488 -147.1912 -30.7406 13.9657 -42.9603 8.7552 13.4015 9.4136 -290.8326 -199.1277 -134.4815 -4.7894 5.0602 -21.6022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:4,6,5,8,7,9,1,3,2/CRV:6.3,9.1/rA:19ClO1NCCCCCC3HHHHHHHHHH/rB:;s1;;s4;s4;s3s5;s6;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.972681 0.000000 1.848300 2.343384 0.000000 4.913243 4.543512 3.257216 0.000000 3.858105 4.437116 2.534687 1.545660 0.000000 4.805157 3.532502 3.112695 1.547253 2.614165 0.000000 2.819905 3.740726 1.482244 2.590051 1.546255 3.158883 0.000000 4.169267 2.461266 2.454267 2.612823 3.196425 1.554478 2.943321 0.000000 2.756603 1.261760 1.389908 3.391778 3.278026 2.601580 2.589390 1.543037 0.000000 5.457358 5.059077 3.713284 1.110859 2.171693 2.172724 2.845826 2.859531 3.852376 0.000000 5.751770 5.413755 4.221991 1.107384 2.173035 2.173161 3.528624 3.545914 4.343804 1.775711 0.000000 4.567962 5.498888 3.439627 2.170811 1.108400 3.544465 2.158513 4.187654 4.324203 2.469776 2.475967 0.000000 3.636771 4.379856 2.687906 2.198759 1.107061 2.915309 2.170022 3.615172 3.410803 3.100030 2.519110 1.780901 0.000000 5.876836 4.287934 4.160985 2.165508 3.539030 1.107326 4.158271 2.164858 3.491596 2.474408 2.457008 4.329077 3.891846 0.000000 4.677167 3.391509 3.262844 2.193600 2.904403 1.107784 3.565936 2.184372 2.716922 3.096894 2.513929 3.892697 2.769875 1.773855 0.000000 3.581986 4.088189 2.118471 2.749959 2.195091 3.321874 1.109682 2.883161 2.898039 2.563794 3.773208 2.601963 3.091446 4.145167 4.014269 0.000000 2.664213 4.417302 2.081023 3.519785 2.188303 4.222988 1.101513 4.003219 3.413546 3.747007 4.331893 2.393244 2.591264 5.235219 4.528005 1.777910 0.000000 4.511574 3.197217 2.736179 2.743785 3.317970 2.192134 2.851477 1.108357 2.195383 2.554491 3.765906 4.127304 4.019818 2.622924 3.091379 2.375527 3.876531 0.000000 4.860066 2.491438 3.327870 3.528584 4.261404 2.192474 4.015748 1.102556 2.104098 3.737538 4.331064 5.262120 4.589085 2.378383 2.622645 3.912759 5.049509 1.785231 0.000000 2.0468172 1.0811221 0.7694588 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15096 LenC2= 2958 LenP2D= 10538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -823.800573117895 -823.226193572869 0.574379545026 -823.872413150336 -0.646219577467 -824.066726553480 -0.194313403144 -824.072857666408 -0.006131112928 -824.074233972963 -0.001376306556 -824.074737540836 -0.000503567872 -824.074808919798 -0.000071378962 -824.074834272563 -0.000025352765 -824.074835925231 -0.000001652669 -824.075125157151 -0.000289231919 -824.075125494117 -0.000000336966 -824.075125476933 0.000000017184 -824.075125501857 -0.000000024924 -824.075125506661 -0.000000004804 -824.075125506953 -0.000000000292 -824.075125506972 -0.000000000019 -824.075125506977 -0.000000000005 -824.075125507 18 8.215909853379e+02 -3.050554471500e+03 8.506976060826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25689142. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75977556e+00 -9.06857596e-01 -4.87617767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.032453478 -0.017173864 0.012308265 -0.037592645 0.018751625 0.015743070 0.020276711 0.015616477 -0.010459988 0.004249472 -0.001274840 0.006436291 0.008717219 -0.002130699 -0.001554045 0.011561426 -0.000644501 -0.002858215 0.001561411 -0.007038944 0.002291000 0.000594899 0.003842059 -0.001066346 0.016225401 -0.005337721 -0.012086064 0.002351499 0.000412514 -0.007490116 0.006237633 -0.000976526 0.003688299 0.003078770 -0.007056732 -0.001144649 -0.004415526 -0.001614513 0.004933310 0.003981284 0.005428473 0.000821156 -0.003381380 0.001697582 0.005632801 0.003555882 0.001023656 -0.007594322 -0.004523389 -0.002192913 -0.000736162 0.006153499 -0.003124897 -0.006907457 -0.006178689 0.001793761 0.000043173 0.037592645 0.009931905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.083634483503 -824.084013791343 -0.000379307840 -824.084016189867 -0.000002398524 -824.084015849384 0.000000340482 -824.084017234262 -0.000001384878 -824.084242415014 -0.000225180752 -824.084242764831 -0.000000349817 -824.084242701079 0.000000063752 -824.084242786048 -0.000000084969 -824.084242794021 -0.000000007973 -824.084242795523 -0.000000001502 -824.084242795570 -0.000000000046 -824.084242795579 -0.000000000010 -824.084242795580 0.000000000000 -824.084242796 14 8.209598627798e+02 -3.026076132852e+03 8.388995394537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687899. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -100.721021 -18.738225 -14.072694 -10.006917 -9.958472 -9.918893 -9.914528 -9.912424 -9.910744 -9.197765 -7.026879 -7.008518 -7.008415 -0.952704 -0.869923 -0.758502 -0.720343 -0.711066 -0.635519 -0.600892 -0.530588 -0.496039 -0.465276 -0.446062 -0.413129 -0.405742 -0.397954 -0.375628 -0.371999 -0.350252 -0.338707 -0.329733 -0.303764 -0.299944 -0.297998 -0.284569 -0.272608 -0.209472 -0.205930 -0.104573 -0.027133 0.074716 0.077995 0.089870 0.100738 0.107765 0.109804 0.121441 0.137998 0.148778 0.154702 0.174658 0.185258 0.194008 0.198742 0.209361 0.236853 0.256690 0.258558 0.272724 0.281595 0.290977 0.306435 0.324872 0.332957 0.354280 0.365850 0.369667 0.374958 0.411264 0.429430 0.440768 0.457097 0.470773 0.484352 0.502109 0.565336 0.589569 0.649051 0.662638 0.680214 0.693516 0.707077 0.751316 0.806147 0.814654 0.858802 0.886088 0.910491 0.921217 0.937803 0.986450 1.013749 1.028977 1.077370 1.099759 1.108311 1.125751 1.138017 1.155837 1.256024 1.353550 1.388157 1.429846 1.660909 5.857297 5.895625 5.906453 8.609117 22.392110 22.483060 22.556222 22.603103 22.649681 22.653905 31.433419 41.547709 217.472435 137.017402 29.117542 22.047639 15.957738 15.958688 15.956419 15.957921 15.958661 15.958469 21.400820 20.478657 20.501359 20.501841 2.453197 2.231715 1.978962 2.310244 1.541061 1.571177 1.604377 1.295992 1.661360 1.309264 1.248383 1.315885 1.152376 1.221169 1.344909 1.555801 1.767902 1.451898 1.468348 1.302821 1.385428 1.345074 2.155135 2.359349 2.228890 2.406060 2.928191 2.187975 1.106382 1.252932 1.410163 1.025683 1.117536 1.272566 1.147688 1.513622 1.356908 1.411986 1.193485 1.395103 1.455792 1.422007 1.202949 1.381271 1.453597 1.630838 1.265112 1.374600 1.604564 1.474002 1.569245 1.715569 1.547437 2.398042 2.015684 2.131023 2.515252 1.774812 2.210960 2.414837 2.094489 2.638708 2.375910 3.017092 2.148731 2.509360 2.381302 3.033464 2.327292 2.725567 2.493188 2.805913 2.624332 2.996727 2.876387 2.894745 3.115569 3.030643 3.064398 3.037298 3.006432 2.653804 2.690022 2.640605 2.715422 2.835000 2.851034 2.751832 3.176985 3.317080 2.984199 5.140381 16.509395 16.538952 16.524231 34.729790 57.413582 57.409203 57.406436 57.391210 57.374805 57.385032 80.070083 105.845378 561.678640 8.209598627798D+02 PT395.600S 2017-06-16T09:09:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C H H H H H H H H H H 0.163912 -0.222673 -0.437765 -0.407744 -0.361842 -0.406521 -0.370753 -0.485117 0.281048 0.200607 0.220753 0.207360 0.227831 0.221180 0.223052 0.227628 0.248487 0.214326 0.256229 0.00000 -9.91889 -9.91453 -9.91242 -9.91074 -9.19777 -7.02688 -7.00852 -7.00841 -0.95270 -0.86992 -0.75850 -0.72034 -0.71107 -0.63552 -0.60089 -0.53059 -0.49604 -0.46528 -0.44606 -0.41313 -0.40574 -0.39795 -0.37563 -0.37200 -0.35025 -0.33871 -0.32973 -0.30376 -0.29994 -0.29800 -0.28457 -0.27261 -0.20947 -0.20593 -0.10457 -0.02713 0.07472 0.07799 0.08987 0.10074 0.10777 0.10980 0.12144 0.13800 0.14878 0.15470 0.17466 0.18526 0.19401 0.19874 0.20936 0.23685 0.25669 0.25856 0.27272 0.28160 0.29098 0.30644 0.32487 0.33296 0.35428 0.36585 0.36967 0.37496 0.41126 0.42943 0.44077 0.45710 0.47077 0.48435 0.50211 0.56534 0.58957 0.64905 0.66264 0.68021 0.69352 0.70708 0.75132 0.80615 0.81465 0.85880 0.88609 0.91049 0.92122 0.93780 0.98645 1.01375 1.02898 1.07737 1.09976 1.10831 1.12575 1.13802 1.15584 1.25602 1.35355 1.38816 1.42985 1.66091 5.85730 5.89562 5.90645 8.60912 22.39211 22.48306 22.55622 22.60310 22.64968 22.65391 31.43342 41.54771 217.47244 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 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 -100.72102 -18.73822 -14.07269 -10.00692 -9.95847 -9.91889 -9.91453 -9.91242 -9.91074 -9.19777 -7.02688 -7.00852 -7.00841 -0.95270 -0.86992 -0.75850 -0.72034 -0.71107 -0.63552 -0.60089 -0.53059 -0.49604 -0.46528 -0.44606 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0.44149 1.02976 -0.33409 1.05510 -0.87124 1.04993 -0.74989 1.46984 -0.39801 0.27042 -0.24741 -0.47976 0.39525 1.82313 -0.56399 0.24805 0.04961 -0.05266 0.82927 -1.10930 0.79918 -0.55761 -1.11349 0.36670 -1.40347 0.26420 0.77143 1.14235 -1.50331 1.73820 0.57609 0.71611 -0.82226 -1.44586 -0.38907 -0.02246 0.04427 0.07671 -0.02354 -0.07027 0.04222 0.01758 -0.13262 -0.06655 -0.04653 0.01831 -0.04151 -0.00647 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 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 18 H 1S 2S 19 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 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 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|18 H 1S|2S|19 H 1S|2S 0.74389 1.22394 0.97498 1.01135 1.10802 0.89924 1.78527 1.79759 1.80225 0.22932 0.22803 0.22808 0.69386 0.85502 0.91002 0.60759 0.84916 0.95302 1.13255 0.85916 0.97731 0.85451 1.11025 1.22130 1.03820 0.28647 0.38871 0.36767 1.15955 0.83076 0.83961 0.79280 0.86268 0.91915 1.17227 0.25894 0.10959 0.42195 1.17431 0.81427 0.72495 0.61758 0.88574 0.85132 0.91510 0.15938 0.05316 0.19568 1.17430 0.81427 0.72669 0.61462 0.86881 0.89247 0.89782 0.06099 0.13543 0.16872 1.17430 0.81429 0.72383 0.62937 0.87380 0.88349 0.89552 0.10989 0.12192 0.16756 1.17435 0.81424 0.73710 0.62578 0.82711 0.88468 0.91341 0.05709 0.17063 0.15396 1.17428 0.81417 0.72847 0.65107 0.84960 0.92304 0.89975 0.05869 0.21389 0.15126 1.17457 0.81413 0.79442 0.23553 0.88942 0.82780 0.75997 0.07159 0.01986 0.15129 0.51293 0.29480 0.51418 0.26843 0.51207 0.28315 0.51045 0.26525 0.51365 0.26990 0.51123 0.26817 0.51061 0.26698 0.51099 0.24354 0.50955 0.28041 0.50852 0.24039 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C H H H H H H H H H H 0.099370 -0.236114 -0.367302 -0.391486 -0.354119 -0.393973 -0.358348 -0.464222 0.261418 0.192266 0.217389 0.204782 0.224305 0.216448 0.220595 0.222404 0.245464 0.210042 0.251082 0.00000 1.93144982e+00 -8.43059668e-01 -5.13230972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9093 -2.1428 -1.3045 5.5131 -67.2147 -60.2956 -59.6489 5.0710 1.0780 -0.7149 -4.8283 2.0908 2.7375 5.0710 1.0780 -0.7149 48.5906 21.4825 -5.6537 21.7989 -2.6263 -1.3968 12.9697 9.7987 -5.6600 2.9872 -1123.3797 -650.9886 -147.0563 -34.5908 12.8012 -49.5659 5.2630 10.5297 6.6595 -305.7542 -211.5779 -138.2002 -6.6038 4.8211 -23.7278 0 -824.0842428 2.557E-9 4.077E-4 -3.5897214,1.5544602,2.0352612,3.770164,0.8014518,-0.5314921 C01 [X(C6H10Cl1N1O1)] 1.9314498 -0.8430597 -0.513231 @ 0.000993568 0.000555072 -0.000350625 0.001431705 -0.000606177 0.000033906 -0.000719900 -0.000888400 0.000170488 0.000166782 0.000096421 -0.000271585 -0.000438456 -0.000192976 -0.000105560 -0.000488339 0.000375135 0.000008964 -0.000205796 0.000649860 0.000243436 0.000582061 -0.000038616 0.000340144 -0.001431306 0.000204747 -0.000468061 0.000000192 -0.000020079 0.000165190 -0.000027069 -0.000039411 -0.000064193 -0.000010487 0.000097720 0.000080873 0.000161598 0.000041218 -0.000034836 0.000015623 -0.000124111 0.000125503 0.000066678 -0.000073744 -0.000083055 -0.000072102 -0.000058056 0.000125311 0.000130876 0.000008619 0.000070485 -0.000266701 0.000091446 0.000080853 0.000111074 -0.000078666 -0.000067236 137.5233 AuxInfo=1/0/N:4,6,5,8,7,9,1,3,2/CRV:6.3,9.1/rA:19ClO1NCCCCCC3HHHHHHHHHH/rB:;s1;;s4;s4;s3s5;s6;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000088061 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5233 0 1 AuxInfo=1/0/N:4,6,5,8,7,9,1,3,2/CRV:6.3,9.1/rA:19ClO1NCCCCCC3HHHHHHHHHH/rB:;s1;;s4;s4;s3s5;s6;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9580.inp" -scrdir="/scratch/" chk=000088061-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 000088061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 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 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| 0.001542 0.000408 0.082675 0.016743 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.655579e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.1325490929 118 268 118 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:4,6,5,8,7,9,1,3,2/CRV:6.3,9.1/rA:19ClO1NCCCCCC3HHHHHHHHHH/rB:;s1;;s4;s4;s3s5;s6;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.972681 0.000000 1.848300 2.343384 0.000000 4.913241 4.543511 3.257215 0.000000 3.858104 4.437116 2.534687 1.545660 0.000000 4.805156 3.532502 3.112695 1.547253 2.614165 0.000000 2.819904 3.740725 1.482243 2.590050 1.546254 3.158883 0.000000 4.169266 2.461266 2.454266 2.612822 3.196425 1.554478 2.943320 0.000000 2.756602 1.261760 1.389908 3.391777 3.278026 2.601580 2.589389 1.543037 0.000000 5.457358 5.059077 3.713284 1.110859 2.171693 2.172724 2.845826 2.859532 3.852376 0.000000 5.751769 5.413754 4.221991 1.107384 2.173035 2.173161 3.528624 3.545914 4.343803 1.775710 0.000000 4.567961 5.498888 3.439627 2.170811 1.108400 3.544466 2.158514 4.187654 4.324202 2.469776 2.475967 0.000000 3.636771 4.379856 2.687906 2.198759 1.107062 2.915310 2.170023 3.615172 3.410803 3.100030 2.519110 1.780901 0.000000 5.876835 4.287934 4.160985 2.165508 3.539029 1.107325 4.158271 2.164858 3.491596 2.474408 2.457007 4.329077 3.891846 0.000000 4.677167 3.391509 3.262844 2.193600 2.904404 1.107784 3.565936 2.184371 2.716922 3.096893 2.513928 3.892697 2.769875 1.773854 0.000000 3.581985 4.088189 2.118471 2.749958 2.195090 3.321873 1.109682 2.883161 2.898039 2.563794 3.773208 2.601962 3.091447 4.145167 4.014268 0.000000 2.664212 4.417302 2.081023 3.519785 2.188303 4.222988 1.101514 4.003219 3.413546 3.747008 4.331894 2.393244 2.591265 5.235219 4.528005 1.777910 0.000000 4.511573 3.197217 2.736179 2.743784 3.317969 2.192133 2.851476 1.108357 2.195383 2.554491 3.765905 4.127303 4.019818 2.622924 3.091378 2.375527 3.876531 0.000000 4.860065 2.491437 3.327870 3.528584 4.261404 2.192474 4.015748 1.102556 2.104098 3.737538 4.331063 5.262120 4.589085 2.378384 2.622645 3.912759 5.049509 1.785231 0.000000 C6H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:4,6,5,8,7,9,1,3,2/CRV:6.3,9.1/rA:19ClO1NCCCCCC3HHHHHHHHHH/rB:;s1;;s4;s4;s3s5;s6;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.0468175 1.0811225 0.7694590 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= 3081 NPrTT= 15096 LenC2= 2958 LenP2D= 10538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.05D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -823.824181634603 -823.237867107753 0.586314526850 -823.887093501699 -0.649226393946 -824.073184001299 -0.186090499600 -824.078859237365 -0.005675236066 -824.083635195273 -0.004775957909 -824.084074424814 -0.000439229540 -824.084135140678 -0.000060715865 -824.084183445522 -0.000048304844 -824.084187058593 -0.000003613071 -824.084227417323 -0.000040358730 -824.084227731083 -0.000000313759 -824.084227525098 0.000000205985 -824.084227770505 -0.000000245408 -824.084227787949 -0.000000017444 -824.084227788307 -0.000000000358 -824.084227788362 -0.000000000055 -824.084227788364 -0.000000000002 -824.084227788373 -0.000000000009 -824.084227788 19 8.209600764477e+02 -3.026076702811e+03 8.388998494821e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25688095. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25683149. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.13D-15 1.67D-09 XBig12= 1.57D+02 7.27D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.13D-15 1.67D-09 XBig12= 8.39D+01 2.62D+00. 57 vectors produced by pass 2 Test12= 5.13D-15 1.67D-09 XBig12= 1.54D-01 6.72D-02. 57 vectors produced by pass 3 Test12= 5.13D-15 1.67D-09 XBig12= 1.48D-04 2.44D-03. 30 vectors produced by pass 4 Test12= 5.13D-15 1.67D-09 XBig12= 2.36D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 5.13D-15 1.67D-09 XBig12= 2.45D-12 2.61D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.67D-09 XBig12= 7.41D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.239 -4.422 89.889 -5.301 -1.661 59.125 167.186 -8.447 170.557 -19.402 -9.397 100.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.300S 2017-06-16T09:11:47.000+02:00 -100.72100 -18.73822 -14.07269 -10.00692 -9.95847 -9.91889 -9.91453 -9.91242 -9.91074 -9.19775 -7.02686 -7.00850 -7.00840 -0.95270 -0.86992 -0.75850 -0.72034 -0.71107 -0.63552 -0.60089 -0.53059 -0.49604 -0.46527 -0.44606 -0.41313 -0.40574 -0.39795 -0.37563 -0.37200 -0.35025 -0.33871 -0.32973 -0.30377 -0.29995 -0.29800 -0.28456 -0.27260 -0.20947 -0.20593 -0.10457 -0.02714 0.07471 0.07800 0.08987 0.10075 0.10777 0.10980 0.12144 0.13800 0.14878 0.15471 0.17466 0.18526 0.19400 0.19874 0.20935 0.23686 0.25670 0.25855 0.27272 0.28159 0.29098 0.30644 0.32485 0.33294 0.35432 0.36585 0.36966 0.37496 0.41126 0.42944 0.44077 0.45710 0.47078 0.48435 0.50210 0.56538 0.58956 0.64906 0.66265 0.68021 0.69351 0.70707 0.75130 0.80617 0.81464 0.85880 0.88609 0.91049 0.92121 0.93779 0.98646 1.01375 1.02899 1.07737 1.09976 1.10831 1.12575 1.13803 1.15584 1.25602 1.35355 1.38814 1.42985 1.66092 5.85728 5.89565 5.90645 8.60913 22.39211 22.48306 22.55623 22.60311 22.64968 22.65391 31.43343 41.54771 217.47245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N C C C C C C H H H H H H H H H H 0.099370 -0.236080 -0.367282 -0.391665 -0.354083 -0.393802 -0.358175 -0.464191 0.261286 0.192290 0.217408 0.204785 0.224284 0.216413 0.220565 0.222365 0.245410 0.210012 0.251091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N C C C C C C 0.099370 -0.236080 -0.367282 0.018033 0.074986 0.043176 0.109600 -0.003089 0.261286 0.00000 -1.65468589e+00 -1.32125951e+00 4.70781502e-01 1.01239135e+02 -4.42208808e+00 8.98888919e+01 -5.30083725e+00 -1.66119348e+00 5.91246724e+01 -0.0007 0.0020 0.0022 10.9718 16.8755 26.6603 64.8815 80.3975 189.5116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.7105 80.2809 189.5070 204.7885 258.8104 282.4563 339.5202 379.8467 398.1361 473.0957 520.1535 577.0918 660.3808 738.7325 820.2090 830.4651 864.5997 888.9560 941.7755 971.6782 1038.4696 1061.3890 1090.7207 1125.3165 1146.7444 1191.6634 1212.6000 1242.3842 1276.4261 1309.7939 1314.8107 1345.3602 1348.8392 1357.6950 1362.0898 1447.1051 1450.0914 1460.9573 1466.2170 1473.3496 1609.1343 2961.0187 2976.2926 2982.4112 2983.7652 2989.4348 3027.9756 3041.0719 3050.0870 3084.4709 3089.3511 5.2755 4.7743 2.6423 4.1147 3.5866 4.0801 2.8356 2.6536 2.9674 1.5963 4.3816 3.2551 4.3324 2.8859 2.3644 1.6233 1.9602 2.6355 2.0138 1.9720 2.1249 2.4213 2.2406 2.3261 1.3665 1.6864 1.3213 1.3797 1.1918 1.2907 1.5973 1.3820 1.5026 1.4421 1.4421 1.0801 1.0877 1.0853 1.0902 1.0947 9.8599 1.0637 1.0691 1.0625 1.0617 1.0648 1.0956 1.1021 1.1016 1.0968 1.0938 0.0130 0.0181 0.0559 0.1017 0.1415 0.1918 0.1926 0.2256 0.2771 0.2105 0.6985 0.6387 1.1132 0.9279 0.9372 0.6596 0.8633 1.2271 1.0524 1.0970 1.3502 1.6071 1.5705 1.7355 1.0588 1.4109 1.1447 1.2547 1.1440 1.3046 1.6269 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