Gaussian 09 GINC-KIMIK2100 CBGUSER 000007877 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 114.081 0 1 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2214.inp" -scrdir="/scratch/" chk=000007877.chk nprocshared=8 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 000007877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 7 3 7 19 4 5 6 10 11 12 13 14 15 16 17 18 8 9 20 21 22 1.2269 1.4667 1.3728 1.0163 1.5324 1.5324 1.5331 1.0963 1.0956 1.0962 1.0941 1.0964 1.0963 1.0963 1.0965 1.0937 1.4874 1.3364 1.0846 1.085 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 7 7 9 8 8 21 2 2 2 3 3 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 8 8 8 9 9 9 7 19 19 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 8 8 9 20 20 21 22 22 121.5923 118.1798 120.2257 108.5891 108.5732 109.38 110.0625 110.0975 110.1017 111.1892 111.3427 111.1264 107.85 107.2754 107.8763 113.1421 111.1002 110.6449 107.3563 106.7682 107.5593 111.0869 110.5525 113.3817 107.5199 107.5283 106.4858 126.3422 122.5549 111.1027 120.4069 119.4771 120.116 119.9855 122.6039 117.4106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 19 19 19 3 3 19 19 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 2 2 7 7 20 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 3 3 3 3 3 3 7 7 7 7 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 9 9 9 9 4 5 6 4 5 6 1 8 1 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 20 9 20 21 22 21 22 177.9849 -62.3569 57.8117 -2.5569 117.1013 -122.7301 -0.015 -179.8512 -179.4622 0.7015 59.3732 179.6668 -60.0488 -59.3505 60.9431 -178.7724 179.0995 -60.6069 59.6776 65.9934 -54.8475 -174.2505 -175.2732 63.8859 -55.5171 -53.7257 -174.5666 66.0304 53.1748 172.4595 -68.0496 -66.0703 53.2143 172.7053 172.403 -68.3123 51.1786 0.2319 -179.7874 -179.9245 0.0562 179.9939 0.0014 0.0133 -179.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3147 LenP2D= 11267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.64D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00337 0.00343 0.00803 0.00933 0.01297 0.01955 0.02029 0.02913 0.02931 0.04765 0.04874 0.05424 0.05545 0.05599 0.05643 0.05654 0.05689 0.05886 0.05994 0.14040 0.15124 0.15334 0.15790 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16016 0.16062 0.16133 0.22004 0.23826 0.24647 0.26262 0.29140 0.29345 0.29839 0.33901 0.34042 0.34085 0.34088 0.34098 0.34107 0.34147 0.34308 0.34369 0.35181 0.35383 0.35458 0.36520 0.38520 0.44930 0.50258 0.59171 0.79054 RFO step: Lambda=-2.75400396D-07. 1 2 3 0.00222018 0.00000338 0.00000000 0.00000362 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.40711 2.82848 2.62186 1.93234 2.92487 2.93301 2.93257 2.09143 2.08504 2.09108 2.08264 2.08871 2.08868 2.08864 2.08858 2.08230 2.84077 2.56343 2.07833 2.06915 2.07216 2.19210 2.03827 2.05276 1.85911 1.91541 1.91534 1.92311 1.92243 1.92729 1.94131 1.91720 1.94043 1.88093 1.90026 1.88176 1.92301 1.93215 1.91778 1.89797 1.89921 1.89307 1.93205 1.91722 1.92307 1.89328 1.89745 1.90016 2.15420 2.14109 1.98790 2.11341 2.06331 2.10646 2.13149 2.08330 2.06840 3.14107 -1.06054 1.06033 -0.01261 2.06896 -2.09335 -0.00405 3.13743 -3.13346 0.00801 1.05941 3.14034 -1.06144 -1.01715 1.06378 -3.13800 3.13552 -1.06674 1.01467 1.04837 -1.05174 3.14084 3.09023 0.99012 -1.10049 -1.06531 3.11776 1.02715 1.04793 3.13838 -1.05150 -0.99349 1.09696 -3.09291 -3.12153 -1.03108 1.06223 0.00197 -3.13942 -3.13951 0.00229 -3.14147 -0.00017 -0.00009 3.14122 -0.00005 -0.00001 -0.00014 0.00003 -0.00007 -0.00009 -0.00005 0.00002 -0.00001 0.00004 0.00003 0.00000 0.00007 0.00000 0.00008 0.00003 0.00006 0.00007 0.00005 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00003 0.00002 0.00002 0.00002 0.00000 0.00005 0.00005 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00011 0.00001 -0.00002 -0.00005 -0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00016 0.00004 -0.00006 0.00000 -0.00005 0.00012 -0.00010 -0.00002 0.00007 0.00002 -0.00004 -0.00005 -0.00001 0.00001 0.00002 0.00009 0.00004 -0.00002 -0.00008 -0.00005 0.00020 0.00006 0.00003 -0.00003 -0.00019 -0.00008 0.00008 0.00004 0.00017 -0.00007 0.00004 -0.00026 -0.00003 -0.00005 0.00011 0.00013 0.00002 -0.00016 -0.00005 0.00007 -0.00002 -0.00012 -0.00012 -0.00013 0.00025 0.00024 0.00024 0.00004 0.00001 -0.00033 -0.00035 0.00020 0.00025 0.00026 0.00016 0.00021 0.00022 0.00019 0.00024 0.00025 0.00071 0.00057 0.00061 0.00078 0.00064 0.00068 0.00074 0.00060 0.00064 -0.00010 -0.00011 -0.00031 -0.00016 -0.00017 -0.00036 -0.00010 -0.00011 -0.00030 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00031 0.00009 -0.00027 -0.00037 -0.00020 0.00006 -0.00001 0.00014 0.00009 0.00002 0.00022 0.00001 0.00026 0.00009 0.00005 0.00008 0.00017 0.00006 0.00004 -0.00009 -0.00014 0.00025 0.00007 -0.00022 0.00009 0.00002 0.00020 -0.00015 0.00010 -0.00008 0.00014 0.00011 -0.00008 -0.00020 0.00022 -0.00006 -0.00004 -0.00005 -0.00013 0.00006 0.00001 0.00023 -0.00015 0.00001 0.00031 -0.00043 0.00020 -0.00004 -0.00016 0.00005 0.00018 -0.00023 -0.00033 0.00016 0.00017 0.00258 0.00253 0.00226 0.00482 0.00477 0.00449 0.00063 0.00098 -0.00162 -0.00127 0.00122 0.00136 0.00115 0.00143 0.00157 0.00136 0.00147 0.00161 0.00140 0.00273 0.00268 0.00268 0.00269 0.00265 0.00264 0.00286 0.00281 0.00281 0.00216 0.00234 0.00186 0.00191 0.00208 0.00161 0.00185 0.00202 0.00155 0.00025 -0.00015 -0.00010 -0.00050 -0.00042 -0.00004 -0.00002 0.00037 -0.00010 -0.00001 -0.00033 0.00004 -0.00029 -0.00034 -0.00017 0.00003 -0.00004 0.00012 0.00006 0.00000 0.00020 -0.00001 0.00023 0.00008 0.00021 0.00012 0.00011 0.00006 -0.00001 0.00003 -0.00024 0.00023 0.00014 -0.00019 0.00004 -0.00003 0.00019 -0.00014 0.00013 0.00000 0.00018 0.00009 -0.00016 -0.00025 0.00042 0.00000 -0.00001 -0.00007 -0.00033 -0.00002 0.00009 0.00027 0.00001 -0.00006 0.00035 -0.00069 0.00016 -0.00010 -0.00005 0.00018 0.00020 -0.00039 -0.00038 0.00023 0.00016 0.00246 0.00241 0.00213 0.00507 0.00501 0.00473 0.00067 0.00100 -0.00194 -0.00162 0.00142 0.00161 0.00141 0.00159 0.00177 0.00158 0.00166 0.00185 0.00165 0.00343 0.00325 0.00329 0.00347 0.00329 0.00333 0.00360 0.00341 0.00345 0.00206 0.00222 0.00155 0.00175 0.00191 0.00124 0.00175 0.00192 0.00125 0.00021 -0.00018 -0.00011 -0.00050 -0.00041 -0.00005 -0.00001 0.00035 2.40701 2.82847 2.62153 1.93238 2.92457 2.93267 2.93239 2.09146 2.08500 2.09120 2.08271 2.08871 2.08888 2.08864 2.08881 2.08238 2.84099 2.56355 2.07844 2.06920 2.07215 2.19213 2.03803 2.05299 1.85925 1.91522 1.91538 1.92308 1.92262 1.92715 1.94144 1.91721 1.94061 1.88101 1.90010 1.88150 1.92344 1.93214 1.91777 1.89790 1.89889 1.89305 1.93215 1.91749 1.92308 1.89322 1.89780 1.89947 2.15435 2.14098 1.98785 2.11360 2.06352 2.10607 2.13110 2.08353 2.06855 -3.13966 -1.05813 1.06246 -0.00755 2.07397 -2.08862 -0.00337 3.13842 -3.13541 0.00639 1.06083 -3.14124 -1.06003 -1.01556 1.06555 -3.13642 3.13718 -1.06489 1.01632 1.05181 -1.04849 -3.13906 3.09370 0.99341 -1.09716 -1.06172 3.12118 1.03060 1.04999 3.14060 -1.04995 -0.99174 1.09887 -3.09167 -3.11977 -1.02916 1.06348 0.00218 -3.13961 -3.13962 0.00179 3.14130 -0.00022 -0.00009 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000031 0.008506 0.002220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.981754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 7 3 7 19 4 5 6 10 11 12 13 14 15 16 17 18 8 9 20 21 22 1.2738 1.4968 1.3874 1.0225 1.5478 1.5521 1.5518 1.1067 1.1034 1.1066 1.1021 1.1053 1.1053 1.1053 1.1052 1.1019 1.5033 1.3565 1.0998 1.0949 1.0965 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 = 0.0001|-DE/DX = 0.0001|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 7 2 2 2 4 4 5 3 3 3 10 10 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 7 7 9 8 8 21 2 2 2 3 3 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 8 8 8 9 9 9 7 19 19 4 5 6 5 6 6 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 8 8 9 20 20 21 22 22 125.598 116.7841 117.6145 106.5191 109.7449 109.7409 110.186 110.1473 110.4256 111.2287 109.8477 111.1786 107.7691 108.8769 107.8166 110.1806 110.7039 109.8808 108.7458 108.8168 108.465 110.6985 109.8486 110.1838 108.4767 108.7157 108.8709 123.4263 122.6753 113.8984 121.0896 118.2192 120.6912 122.1252 119.3643 118.5105 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 19 19 19 3 3 19 19 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 2 2 7 7 20 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 3 3 3 3 3 3 7 7 7 7 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 9 9 9 4 5 6 4 5 6 1 8 1 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 20 9 20 21 22 21 -180.0302 -60.7646 60.7524 -0.7227 118.5429 -119.9401 -0.2319 179.7613 -179.5342 0.4589 60.6996 -180.072 -60.8162 -58.2784 60.95 -179.7942 179.6519 -61.1198 58.1361 60.0673 -60.26 -180.0432 177.057 56.7296 -63.0536 -61.038 178.6346 58.8514 60.0419 179.8157 -60.2465 -56.9226 62.8512 -177.2109 -178.8504 -59.0766 60.8613 0.1127 -179.8757 -179.8805 0.1311 180.007 -0.0095 -0.0049 -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|-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 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320779 0.000000 2.880064 1.466665 0.000000 4.361659 2.435645 1.532422 0.000000 3.036247 2.435369 1.532381 2.511499 0.000000 2.974223 2.448257 1.533145 2.512660 2.512691 0.000000 1.226858 1.372819 2.478978 3.744874 3.008511 2.986320 0.000000 2.383559 2.359504 3.757393 4.758061 4.338864 4.334433 1.487378 0.000000 2.826435 3.603631 4.909513 6.034235 5.319878 5.301762 2.451585 1.336372 0.000000 4.776315 2.696559 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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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13242 0.85927 0.96784 0.83876 1.31570 1.05562 1.04624 0.45032 0.20647 0.38427 1.15917 0.83104 0.82404 0.73616 0.97288 0.97522 1.16859 0.11087 0.14384 0.51420 1.17439 0.81409 0.74127 0.41393 0.77548 0.87584 0.90182 0.00202 -0.04163 0.00927 1.17422 0.81423 0.72559 0.70589 0.90808 0.89277 0.92640 0.21680 0.18950 0.21289 1.17421 0.81427 0.72560 0.68923 0.93237 0.92380 0.87205 0.21969 0.22220 0.14690 1.17421 0.81427 0.72544 0.69054 0.93226 0.92081 0.87609 0.21512 0.21822 0.15646 1.17445 0.81417 0.79476 0.16781 0.90322 0.88018 0.75255 0.04612 0.03479 0.14214 1.17442 0.81404 0.76359 0.47195 0.92850 0.92563 0.76656 0.04089 0.11059 0.26879 1.17445 0.81419 0.76389 0.58137 0.94564 0.96607 0.70102 0.12200 0.19911 0.23804 0.51446 0.26749 0.51258 0.25429 0.51420 0.26432 0.51028 0.21416 0.51431 0.27509 0.51457 0.27703 0.51403 0.27365 0.51459 0.27759 0.50973 0.21180 0.49904 0.19916 0.52226 0.26764 0.51838 0.26447 0.51115 0.23325 -1.1602 3.4333 0.0024 3.6241 -50.1403 -55.2585 -57.7705 2.8753 -0.0099 -0.0107 4.2495 -0.8687 -3.3807 2.8753 -0.0099 -0.0107 32.0326 9.7035 0.2206 5.3466 0.8883 0.0997 1.4864 -1.4057 -0.1020 0.0896 -1279.7366 -319.1401 -235.3107 12.4878 -0.1157 7.5411 -0.2122 -0.2563 0.1548 -283.4193 -295.3751 -93.7676 0.1588 0.2752 -5.9092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344052 0.000000 2.964378 1.496767 0.000000 4.437109 2.439943 1.547773 0.000000 3.136704 2.493776 1.552084 2.542137 0.000000 3.132849 2.493520 1.551847 2.541344 2.549186 0.000000 1.273789 1.387430 2.565715 3.788778 3.130278 3.129962 0.000000 2.439250 2.423774 3.865125 4.806468 4.485422 4.488408 1.503273 0.000000 2.892819 3.681753 5.037685 6.107917 5.485976 5.489809 2.491174 1.356509 0.000000 4.820920 2.703856 2.204764 1.106740 2.788681 3.515413 4.038120 4.861255 6.180642 0.000000 5.141393 3.409942 2.184634 1.103355 2.787928 2.788442 4.685396 5.822716 7.089857 1.785384 0.000000 4.818351 2.703997 2.203988 1.106551 3.515510 2.785791 4.037831 4.863708 6.183309 1.800492 1.785771 0.000000 2.466206 2.746618 2.191748 3.502121 1.102087 2.801440 2.862671 4.254199 5.034021 3.790488 3.807320 4.363680 0.000000 3.659380 2.757481 2.200829 2.768865 1.105298 3.516056 3.433400 4.555122 5.577417 2.556348 3.111349 3.794664 1.794220 0.000000 4.037851 3.451958 2.190289 2.807822 1.105283 2.780307 4.156511 5.554470 6.546916 3.164632 2.599860 3.821089 1.795004 1.793655 0.000000 3.650660 2.755354 2.200525 2.769322 3.516063 1.105262 3.430026 4.557126 5.580472 3.794594 3.114822 2.554541 3.819018 4.370428 3.792430 0.000000 4.036778 3.451435 2.189628 2.804680 2.781557 1.105230 4.157032 5.557228 6.551004 3.819448 2.597727 3.158352 3.143386 3.792217 2.554541 1.793715 0.000000 2.462384 2.747743 2.191443 3.501437 2.799903 1.101905 2.864084 4.259584 5.040459 4.363906 3.806848 3.788527 2.600583 3.818768 3.138670 1.793704 1.795419 0.000000 3.232176 1.022549 2.159934 2.464754 3.225134 3.233671 2.070211 2.514417 3.869231 2.471296 3.556336 2.480610 3.646797 3.239641 4.137721 3.252921 4.143253 3.656055 0.000000 3.393579 2.602658 4.095667 4.699303 4.876808 4.880313 2.243415 1.099802 2.138373 4.611420 5.782660 4.615190 4.872028 4.805906 5.933955 4.809419 5.936471 4.877844 2.237933 0.000000 3.987698 4.572333 5.995859 6.944386 6.486537 6.491351 3.503712 2.149117 1.094945 6.935442 7.970471 6.939160 6.080593 6.489550 7.564439 6.494418 7.569217 6.088137 4.578237 2.500189 0.000000 2.571868 4.050064 5.217278 6.476903 5.486395 5.489350 2.690986 2.121628 1.096540 6.648210 7.369064 6.649748 4.838451 5.695169 6.489972 5.696482 6.493977 4.843783 4.475920 3.105661 1.883479 0.000000 3.1926257 0.9058778 0.8390907 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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 16159 LenC2= 3136 LenP2D= 11181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.78D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.684450253629 -403.657215202190 0.027235051439 -403.851975483673 -0.194760281483 -403.883021816226 -0.031046332553 -403.965754575172 -0.082732758946 -403.970049165198 -0.004294590026 -403.970543857512 -0.000494692314 -403.970585940593 -0.000042083081 -403.970591596597 -0.000005656003 -403.970683665957 -0.000092069360 -403.970683833125 -0.000000167169 -403.970683791938 0.000000041187 -403.970683888919 -0.000000096981 -403.970683898062 -0.000000009143 -403.970683898640 -0.000000000578 -403.970683898715 -0.000000000076 -403.970683898716 0.000000000000 -403.970683899 17 4.024730611840e+02 -1.876247186164e+03 6.023307584147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24073760. IVT= 60586 IEndB= 60586 NGot= 2818572288 MDV= 2795483412 LenX= 2795483412 LenY= 2795469515 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.56468237e-01 1.35077160e+00 9.53636896e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002663719 -0.060740327 -0.000681831 -0.009112999 -0.000819807 0.001333178 -0.006879909 -0.007377084 -0.001017776 0.001343871 0.004608484 0.000434891 -0.006294580 -0.005482666 -0.009927289 -0.006242154 -0.005660333 0.009370903 0.013091182 0.060353823 0.000367647 -0.004755099 -0.000688109 -0.000171058 0.020086969 0.000740186 -0.000009290 0.000065216 0.003477406 -0.006807756 -0.003344681 -0.002964900 -0.000151367 0.000238873 0.002800535 0.006965293 0.005416725 -0.002190525 0.003354087 0.000442964 0.004838109 -0.004433724 -0.006926520 -0.001209085 0.000491174 0.000962519 0.004164280 0.004829051 -0.007158745 -0.000203653 -0.000555678 0.005628055 -0.001498748 -0.003541022 0.002591071 0.003221833 0.000073523 -0.001881036 0.009578436 0.000073937 0.007917795 0.002759331 0.000038476 -0.002525798 -0.007707186 -0.000035368 0.060740327 0.011766720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.979155891638 -403.979431446720 -0.000275555082 -403.979417393526 0.000014053194 -403.979434311266 -0.000016917740 -403.979434683267 -0.000000372001 -403.979473231194 -0.000038547928 -403.979473378930 -0.000000147736 -403.979473318909 0.000000060021 -403.979473454016 -0.000000135107 -403.979473462112 -0.000000008096 -403.979473463133 -0.000000001021 -403.979473463148 -0.000000000014 -403.979473463152 -0.000000000005 -403.979473463 13 4.018901087004e+02 -1.859077310371e+03 5.941179897224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24072111. IVT= 60586 IEndB= 60586 NGot= 2818572288 MDV= 2795483412 LenX= 2795483412 LenY= 2795469515 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721885 -14.022889 -9.994769 -9.954639 -9.916253 -9.907934 -9.896311 -9.877043 -9.876875 -0.934060 -0.841699 -0.729333 -0.698845 -0.627409 -0.613905 -0.582032 -0.513798 -0.504419 -0.455066 -0.427160 -0.400382 -0.386217 -0.379125 -0.366101 -0.356566 -0.343027 -0.330085 -0.328841 -0.317809 -0.316225 -0.297028 -0.293126 -0.240297 -0.211917 -0.194514 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-1.24746 1.52524 1.47790 -0.36376 -0.14226 0.07895 0.01321 0.21344 0.22265 0.55008 0.88864 0.44038 -0.69744 -0.04023 0.02752 -0.04255 0.32471 0.00539 -0.62778 -0.24983 0.01661 0.19089 0.04156 -2.25293 -1.20833 0.68707 -0.02310 -0.25201 -2.74040 0.41661 -0.08226 -0.07136 0.00577 -0.05425 0.00087 0.00002 -0.00166 0.08617 0.03981 0.00812 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13250 0.85921 0.97028 0.86143 1.31257 1.02377 1.04426 0.46709 0.22372 0.39846 1.15922 0.83105 0.82370 0.75156 0.96062 0.96994 1.16140 0.11361 0.15345 0.51317 1.17448 0.81409 0.74058 0.44355 0.75006 0.87039 0.89499 0.01056 -0.02797 0.01257 1.17426 0.81425 0.72457 0.71301 0.90584 0.88252 0.92027 0.21892 0.17932 0.21852 1.17425 0.81430 0.72477 0.69862 0.92895 0.91581 0.86428 0.21484 0.21058 0.14472 1.17425 0.81430 0.72480 0.69850 0.92907 0.91130 0.86889 0.21427 0.20436 0.15139 1.17455 0.81421 0.79464 0.21237 0.88453 0.86476 0.73950 0.05560 0.02852 0.15854 1.17446 0.81411 0.76257 0.48029 0.91555 0.91565 0.76514 0.03057 0.10439 0.27088 1.17449 0.81423 0.76374 0.59675 0.93608 0.96085 0.69378 0.12007 0.19275 0.23854 0.51015 0.27270 0.50962 0.26056 0.51015 0.27187 0.50613 0.22193 0.51076 0.28382 0.51050 0.28588 0.51074 0.28345 0.51054 0.28606 0.50615 0.22171 0.49851 0.20277 0.51521 0.28112 0.51268 0.26715 0.50530 0.24443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C H H H H H H H H H H H H H -0.293285 -0.437726 0.316694 -0.751482 -0.691118 -0.691121 0.272783 -0.233597 -0.491278 0.217153 0.229825 0.217982 0.271942 0.205421 0.203625 0.205811 0.203404 0.272142 0.298712 0.203673 0.220173 0.250268 0.00000 -4.81631761e-01 1.41408400e+00 4.12468460e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2242 3.5942 0.1048 3.7984 -49.3104 -55.9049 -58.0480 3.4351 0.0736 0.0338 5.1107 -1.4838 -3.6269 3.4351 0.0736 0.0338 33.4112 10.8470 0.7865 4.2659 1.9857 0.1055 0.1619 -0.6117 0.5828 0.1259 -1322.2028 -334.7240 -239.4289 13.3260 1.7563 2.5314 -1.4833 1.7641 -1.4975 -296.7798 -308.2448 -96.8514 0.3248 1.5200 -9.6318 0 -403.9794735 9.038E-9 6.161E-5 3.7997031,-1.103184,-2.6965192,2.5539006,0.0547419,0.0251004 C01 [X(C7H13N1O1)] -0.4816318 1.414084 0.0412468 @ 0.000016443 0.000049335 0.000026869 0.000167957 -0.000089748 -0.000129176 -0.000097747 0.000041041 0.000022439 0.000050550 -0.000115232 -0.000082090 0.000102286 0.000091260 0.000122837 0.000094164 0.000144359 -0.000035508 -0.000203663 -0.000042946 -0.000039942 -0.000040312 0.000009160 0.000019013 0.000055762 -0.000066661 0.000011474 0.000000615 0.000018482 -0.000012763 0.000008038 0.000007400 0.000021481 -0.000011944 0.000044904 0.000020489 -0.000014997 -0.000050283 -0.000015535 0.000022542 -0.000008486 -0.000005145 -0.000059876 -0.000030804 -0.000006224 -0.000028472 0.000019756 -0.000001726 -0.000052110 -0.000075950 0.000014370 -0.000017611 -0.000049901 -0.000014975 -0.000029777 0.000024991 0.000093980 0.000034199 0.000048352 -0.000009360 -0.000000435 0.000039004 -0.000003072 0.000004390 -0.000008032 0.000002566 114.081 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000007877 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30302.inp" -scrdir="/scratch/" chk=000007877-Freq.chk nprocshared=8 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 000007877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000198 0.000068 0.015009 0.003595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521236e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 459.0897647233 116 268 116 35 35 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344051 0.000000 2.964378 1.496766 0.000000 4.437108 2.439943 1.547772 0.000000 3.136703 2.493775 1.552084 2.542137 0.000000 3.132848 2.493519 1.551847 2.541344 2.549186 0.000000 1.273789 1.387430 2.565715 3.788778 3.130277 3.129962 0.000000 2.439251 2.423775 3.865125 4.806468 4.485422 4.488408 1.503274 0.000000 2.892820 3.681754 5.037685 6.107917 5.485976 5.489809 2.491174 1.356509 0.000000 4.820920 2.703856 2.204764 1.106739 2.788680 3.515412 4.038120 4.861256 6.180642 0.000000 5.141393 3.409942 2.184634 1.103355 2.787928 2.788442 4.685396 5.822716 7.089857 1.785383 0.000000 4.818351 2.703997 2.203988 1.106551 3.515510 2.785790 4.037831 4.863708 6.183309 1.800492 1.785771 0.000000 2.466206 2.746618 2.191748 3.502121 1.102087 2.801440 2.862671 4.254199 5.034020 3.790488 3.807320 4.363681 0.000000 3.659380 2.757482 2.200829 2.768864 1.105298 3.516055 3.433400 4.555123 5.577417 2.556348 3.111349 3.794664 1.794220 0.000000 4.037850 3.451958 2.190289 2.807822 1.105284 2.780307 4.156511 5.554471 6.546916 3.164632 2.599860 3.821089 1.795005 1.793655 0.000000 3.650660 2.755354 2.200525 2.769322 3.516063 1.105262 3.430026 4.557127 5.580473 3.794594 3.114822 2.554541 3.819018 4.370428 3.792429 0.000000 4.036778 3.451435 2.189628 2.804680 2.781558 1.105231 4.157031 5.557228 6.551004 3.819448 2.597727 3.158352 3.143387 3.792218 2.554541 1.793715 0.000000 2.462384 2.747742 2.191443 3.501436 2.799902 1.101904 2.864084 4.259584 5.040459 4.363906 3.806848 3.788526 2.600583 3.818767 3.138670 1.793704 1.795418 0.000000 3.232175 1.022549 2.159934 2.464754 3.225134 3.233670 2.070211 2.514416 3.869231 2.471297 3.556336 2.480611 3.646797 3.239641 4.137722 3.252922 4.143254 3.656055 0.000000 3.393579 2.602659 4.095667 4.699303 4.876807 4.880313 2.243415 1.099802 2.138373 4.611420 5.782660 4.615190 4.872028 4.805906 5.933955 4.809419 5.936471 4.877844 2.237933 0.000000 3.987698 4.572334 5.995859 6.944385 6.486536 6.491351 3.503712 2.149117 1.094945 6.935442 7.970471 6.939160 6.080593 6.489550 7.564439 6.494418 7.569217 6.088137 4.578237 2.500189 0.000000 2.571869 4.050064 5.217278 6.476903 5.486395 5.489350 2.690986 2.121628 1.096539 6.648210 7.369064 6.649748 4.838451 5.695169 6.489972 5.696482 6.493977 4.843784 4.475920 3.105661 1.883479 0.000000 C7H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,4,5,6,8,7,3,2,1/E:(2,3,4)/CRV:1.3,5.3,6.3,9.1/rA:22O1NCCCCC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1926264 0.9058778 0.8390908 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= 3240 NPrTT= 16159 LenC2= 3136 LenP2D= 11181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.78D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.699394048252 -403.612902111226 0.086491937027 -403.842043931467 -0.229141820241 -403.888629998885 -0.046586067418 -403.969793410028 -0.081163411143 -403.978714545533 -0.008921135506 -403.979396194459 -0.000681648926 -403.979433036613 -0.000036842154 -403.979438325149 -0.000005288536 -403.979439004959 -0.000000679810 -403.979480669741 -0.000041664782 -403.979480876920 -0.000000207179 -403.979480798557 0.000000078363 -403.979480894947 -0.000000096390 -403.979480899385 -0.000000004438 -403.979480899567 -0.000000000182 -403.979480899638 -0.000000000072 -403.979480899642 -0.000000000004 -403.979480900 18 4.018900699620e+02 -1.859077287020e+03 5.941179714349e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24072307. IVT= 60782 IEndB= 60782 NGot= 2818572288 MDV= 2795483216 LenX= 2795483216 LenY= 2795469319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24071550. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 1.85D+02 9.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 5.15D+01 2.31D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 1.49D-01 7.28D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 3.15D-05 7.39D-04. 28 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 4.37D-09 8.81D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 4.73D-13 1.07D-07. 1 vectors produced by pass 6 Test12= 4.11D-15 1.45D-09 XBig12= 1.75D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.149 3.558 81.212 -0.052 -0.016 61.278 193.469 22.067 156.712 -0.170 -0.099 90.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.600S 2017-04-16T02:35:16.000+02:00 -18.72189 -14.02289 -9.99477 -9.95464 -9.91625 -9.90794 -9.89631 -9.87705 -9.87688 -0.93406 -0.84170 -0.72933 -0.69885 -0.62741 -0.61391 -0.58203 -0.51380 -0.50442 -0.45507 -0.42716 -0.40038 -0.38622 -0.37913 -0.36610 -0.35657 -0.34303 -0.33009 -0.32884 -0.31781 -0.31623 -0.29703 -0.29313 -0.24030 -0.21192 -0.19452 -0.07101 0.03865 0.05043 0.08820 0.10880 0.11178 0.12005 0.12709 0.12879 0.13191 0.15712 0.16250 0.16856 0.17369 0.17420 0.19360 0.20125 0.21231 0.21624 0.24266 0.25244 0.26818 0.27627 0.27983 0.28784 0.28899 0.30958 0.31682 0.32648 0.35088 0.36446 0.37236 0.38020 0.38232 0.39826 0.43304 0.43856 0.45485 0.45840 0.49040 0.49719 0.51621 0.53407 0.58615 0.63617 0.63806 0.72257 0.79276 0.79458 0.81950 0.84604 0.88676 0.90119 0.95513 0.95806 0.96862 0.98134 1.02421 1.06634 1.08111 1.13044 1.13593 1.14371 1.17774 1.18736 1.20912 1.24367 1.25257 1.26736 1.33126 1.49112 1.72016 22.33193 22.51215 22.52473 22.63257 22.63301 22.64711 22.67842 31.51854 41.58373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C H H H H H H H H H H H H H -0.293280 -0.437725 0.316716 -0.751450 -0.691139 -0.691193 0.272763 -0.233596 -0.491281 0.217154 0.229817 0.217957 0.271948 0.205440 0.203644 0.205820 0.203411 0.272154 0.298716 0.203680 0.220173 0.250270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.293280 -0.139009 0.316716 -0.086522 -0.010107 -0.009808 0.272763 -0.029916 -0.020837 0.00000 4.70991583e-01 1.41818470e+00 5.38703541e-03 1.21148600e+02 3.55791372e+00 8.12120865e+01 -5.16628590e-02 -1.56106685e-02 6.12776464e+01 -9.7741 -0.0011 -0.0009 -0.0006 6.2009 21.2243 70.6821 91.5842 150.0427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.6556 91.5015 150.0420 156.5539 200.4158 260.7264 263.3740 270.4629 307.7803 330.4740 337.1089 406.3287 435.1269 490.5417 497.5848 549.3168 657.7799 759.6012 785.0659 887.4070 913.4345 925.0273 934.8375 950.7051 977.8238 992.6452 1030.7151 1034.8125 1056.3944 1186.8011 1231.7174 1233.5651 1257.0615 1312.1032 1368.6285 1369.6623 1394.7196 1402.2061 1448.1254 1454.8933 1465.8284 1473.3178 1485.3298 1488.6398 1504.0803 1593.7205 1648.9019 2972.3063 2982.8810 2987.2469 3064.2929 3077.0939 3081.2913 3089.5528 3093.0904 3105.5629 3107.5292 3109.4456 3216.4226 3529.5198 4.2818 2.9017 3.2402 2.4578 1.0177 1.1085 1.0479 2.8776 2.8782 2.2081 3.3308 2.7477 1.9673 2.5849 1.6817 1.4524 3.2573 3.7386 3.6988 3.0092 1.6879 1.6801 2.8744 1.2137 1.3511 1.1095 1.3842 1.4187 1.6103 1.9155 2.5263 3.0646 2.7465 1.5704 1.2041 1.2111 1.2192 1.2036 1.0479 1.3618 1.0526 1.0484 1.0532 1.3764 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