Gaussian 09 GINC-KIMIK2076 CBGUSER 000114681 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29451.inp" -scrdir="/scratch/" chk=000114681.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 10 5 21 3 6 4 5 7 11 12 8 9 10 13 14 15 9 16 17 18 19 20 1.3743 1.002 1.3593 1.3606 1.5058 1.4177 1.526 1.1157 1.1105 1.4048 1.4133 1.4941 1.1013 1.0967 1.0988 1.3903 1.0894 1.0874 1.1027 1.0985 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 2 4 3 3 3 7 7 11 1 1 3 2 2 9 4 4 4 13 13 14 5 5 9 6 6 8 6 6 6 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 21 6 4 5 5 7 11 12 11 12 12 3 8 8 9 10 10 13 14 15 14 15 15 9 16 16 8 17 17 18 19 20 19 20 20 111.219 119.4747 116.4664 120.5002 123.0197 112.7125 109.34 109.1802 109.4245 110.8259 105.0684 124.5526 115.1839 120.2589 122.1371 116.9925 120.8703 112.1689 111.1261 111.2063 107.5332 107.2924 107.2747 118.4369 119.5529 122.0102 119.1906 120.252 120.5574 111.7832 111.3107 111.3051 107.1127 107.1043 107.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 6 6 3 3 2 2 2 5 5 5 2 2 4 4 3 3 3 11 11 11 12 12 12 1 1 3 3 2 2 10 10 2 2 2 9 9 9 5 5 16 16 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 5 5 3 3 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 3 8 4 5 9 10 7 11 12 7 11 12 1 8 1 8 13 14 15 13 14 15 13 14 15 9 16 9 16 8 17 8 17 18 19 20 18 19 20 6 17 6 17 -9.5999 171.1789 -178.366 0.3338 0.015 179.9393 -124.3267 -2.3894 112.0544 57.0094 178.9466 -66.6095 -179.6312 -0.4471 -1.0194 178.1647 -62.8398 176.7502 57.3181 175.2707 54.8607 -64.5714 59.8622 -60.5478 -179.9799 179.4581 -0.4512 0.2006 -179.7087 -0.2559 179.7948 179.8226 -0.1267 0.1468 119.8845 -119.5766 -179.9278 -60.1901 60.3488 0.1379 -179.9129 -179.9551 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3286 LenP2D= 11771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.45D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00510 0.00844 0.01443 0.01525 0.01671 0.01967 0.02044 0.02071 0.02131 0.02192 0.02513 0.04285 0.05392 0.05519 0.05670 0.07218 0.07407 0.09379 0.13032 0.14741 0.15426 0.15948 0.16000 0.16000 0.16000 0.16020 0.16124 0.16615 0.20265 0.21778 0.23994 0.24683 0.24989 0.25008 0.26704 0.30158 0.31992 0.32020 0.32525 0.33084 0.33377 0.33627 0.33835 0.33863 0.33900 0.34139 0.34884 0.35116 0.41280 0.43414 0.43839 0.46706 0.47171 0.48568 0.52818 0.54890 RFO step: Lambda=-1.38166449D-06. 1 2 3 0.00119370 0.00000466 0.00000000 0.00000530 0.00000387 0.00000387 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 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 2.66035 1.86936 2.58359 2.58638 2.87304 2.69032 2.93671 2.08414 2.10071 2.66753 2.68514 2.86529 2.09106 2.08825 2.08590 2.66099 2.06741 2.06978 2.08063 2.09064 2.09070 1.93135 2.09320 2.04702 2.11434 2.12138 1.96244 1.87220 1.93819 1.90907 1.91996 1.85825 2.15086 2.04642 2.08590 2.11486 2.04468 2.12363 1.95829 1.93600 1.91806 1.88572 1.87568 1.88767 2.06955 2.08366 2.12998 2.08850 2.09397 2.10072 1.91037 1.94494 1.94513 1.89567 1.89525 1.87100 0.01246 -3.12898 3.11070 0.00104 0.00321 3.13963 -1.72937 0.37009 2.39400 1.38015 -2.80357 -0.77966 3.13704 -0.00471 0.02875 -3.11300 -1.03699 3.13531 1.04879 -3.11502 1.05727 -1.02924 1.13293 -0.97796 -3.06448 -3.13771 0.00346 0.00403 -3.13799 -0.00377 3.13871 -3.13996 0.00252 0.00641 2.10356 -2.09033 -3.14037 -1.04323 1.04607 0.00006 3.14076 -3.14110 -0.00040 -0.00046 0.00006 0.00000 -0.00028 -0.00004 -0.00015 -0.00009 0.00003 0.00007 -0.00002 0.00014 -0.00017 -0.00005 -0.00003 -0.00004 -0.00031 0.00002 -0.00004 0.00002 -0.00004 -0.00003 -0.00009 -0.00002 -0.00009 -0.00003 0.00013 0.00013 -0.00005 -0.00003 -0.00004 -0.00006 0.00005 0.00005 -0.00009 0.00004 0.00006 -0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00008 -0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00016 0.00010 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00006 0.00005 0.00001 -0.00001 0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00023 -0.00004 -0.00004 -0.00003 0.00014 0.00042 -0.00022 0.00009 0.00006 0.00007 -0.00006 -0.00012 -0.00008 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00014 0.00017 -0.00053 -0.00012 0.00063 0.00020 0.00023 0.00010 -0.00021 0.00009 -0.00046 0.00071 -0.00056 -0.00015 -0.00001 0.00008 -0.00006 -0.00009 0.00009 -0.00011 0.00004 0.00019 -0.00011 0.00015 -0.00006 -0.00009 -0.00002 -0.00002 0.00005 0.00024 -0.00001 0.00005 -0.00019 -0.00017 0.00007 -0.00027 -0.00134 0.00028 0.00050 -0.00060 0.00012 -0.00021 -0.00022 -0.00057 -0.00043 -0.00043 -0.00078 -0.00133 -0.00023 -0.00111 -0.00001 0.00032 0.00028 0.00043 0.00005 0.00001 0.00017 0.00069 0.00065 0.00080 0.00111 0.00073 0.00006 -0.00032 0.00044 0.00063 -0.00032 -0.00013 -0.00035 -0.00043 -0.00032 0.00038 0.00029 0.00041 -0.00016 -0.00035 0.00023 0.00004 -0.00072 0.00012 0.00014 -0.00042 -0.00013 -0.00058 0.00014 -0.00004 0.00019 0.00010 0.00034 -0.00033 -0.00014 -0.00004 -0.00014 -0.00045 0.00009 -0.00008 0.00003 -0.00004 -0.00001 -0.00014 0.00011 -0.00009 -0.00008 0.00018 0.00039 -0.00042 -0.00013 0.00004 -0.00043 0.00057 -0.00007 0.00007 0.00000 0.00001 0.00008 -0.00009 -0.00032 0.00003 0.00014 -0.00022 0.00022 0.00016 0.00021 -0.00040 0.00018 -0.00025 0.00042 -0.00017 0.00025 0.00010 -0.00006 -0.00010 -0.00023 0.00003 0.00882 0.00692 0.00004 -0.00037 -0.00075 0.00129 0.00038 0.00039 0.00076 0.00078 0.00079 0.00116 -0.00137 0.00057 -0.00178 0.00016 -0.00054 -0.00006 -0.00037 -0.00029 0.00019 -0.00012 -0.00075 -0.00027 -0.00058 0.00217 0.00176 0.00034 -0.00007 0.00167 0.00006 -0.00047 -0.00208 -0.00056 -0.00046 -0.00040 0.00149 0.00160 0.00166 -0.00142 0.00020 -0.00100 0.00062 -0.00095 0.00008 0.00010 -0.00045 0.00001 -0.00016 -0.00008 0.00004 0.00025 0.00017 0.00028 -0.00045 -0.00022 -0.00004 -0.00009 -0.00048 0.00007 -0.00008 0.00008 -0.00005 -0.00001 0.00000 0.00028 -0.00061 -0.00020 0.00082 0.00059 -0.00019 -0.00002 -0.00018 -0.00033 0.00011 0.00064 -0.00049 -0.00015 0.00000 0.00016 -0.00015 -0.00041 0.00012 0.00004 -0.00018 0.00042 0.00004 0.00036 -0.00045 0.00009 -0.00027 0.00040 -0.00013 0.00049 0.00009 -0.00001 -0.00029 -0.00040 0.00010 0.00856 0.00557 0.00033 0.00013 -0.00135 0.00141 0.00017 0.00018 0.00019 0.00036 0.00036 0.00037 -0.00271 0.00034 -0.00289 0.00016 -0.00022 0.00022 0.00006 -0.00023 0.00020 0.00005 -0.00007 0.00037 0.00021 0.00327 0.00248 0.00041 -0.00039 0.00210 0.00068 -0.00079 -0.00221 -0.00091 -0.00089 -0.00072 0.00187 0.00189 0.00206 -0.00158 -0.00016 -0.00077 0.00066 2.65940 1.86944 2.58369 2.58593 2.87305 2.69017 2.93663 2.08418 2.10096 2.66770 2.68542 2.86484 2.09084 2.08821 2.08581 2.66052 2.06748 2.06970 2.08072 2.09059 2.09069 1.93135 2.09348 2.04641 2.11413 2.12220 1.96304 1.87201 1.93816 1.90889 1.91962 1.85835 2.15149 2.04593 2.08575 2.11486 2.04484 2.12349 1.95787 1.93612 1.91810 1.88554 1.87610 1.88771 2.06991 2.08320 2.13007 2.08823 2.09437 2.10059 1.91086 1.94503 1.94511 1.89538 1.89485 1.87110 0.02102 -3.12341 3.11103 0.00117 0.00186 3.14104 -1.72920 0.37027 2.39419 1.38051 -2.80320 -0.77929 3.13433 -0.00436 0.02585 -3.11284 -1.03720 3.13553 1.04886 -3.11525 1.05747 -1.02919 1.13286 -0.97759 -3.06426 -3.13444 0.00594 0.00443 -3.13838 -0.00167 3.13939 -3.14075 0.00031 0.00551 2.10267 -2.09105 -3.13850 -1.04134 1.04813 -0.00153 3.14060 3.14132 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000081 0.006166 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448565e-06 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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 10 5 21 3 6 4 5 7 11 12 8 9 10 13 14 15 9 16 17 18 19 20 1.4078 0.9892 1.3672 1.3687 1.5203 1.4237 1.554 1.1029 1.1116 1.4116 1.4209 1.5162 1.1065 1.1051 1.1038 1.4081 1.094 1.0953 1.101 1.1063 1.1064 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 2 2 4 3 3 3 7 7 11 1 1 3 2 2 9 4 4 4 13 13 14 5 5 9 6 6 8 6 6 6 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 21 6 4 5 5 7 11 12 11 12 12 3 8 8 9 10 10 13 14 15 14 15 15 9 16 16 8 17 17 18 19 20 19 20 20 110.6582 119.9317 117.2855 121.1425 121.5459 112.4398 107.2692 111.0499 109.3819 110.0053 106.4697 123.2351 117.2515 119.5135 121.1726 117.1516 121.6751 112.2016 110.9244 109.8969 108.044 107.4687 108.1554 118.5767 119.3847 122.0386 119.6623 119.9756 120.3621 109.4559 111.4368 111.4477 108.6139 108.5901 107.2004 -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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 21 21 6 6 3 3 2 2 2 5 5 5 2 2 4 4 3 3 3 11 11 11 12 12 12 1 1 3 3 2 2 10 10 2 2 2 9 9 9 5 5 16 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 5 5 3 3 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 3 8 4 5 9 10 7 11 12 7 11 12 1 8 1 8 13 14 15 13 14 15 13 14 15 9 16 9 16 8 17 8 17 18 19 20 18 19 20 6 17 6 0.7139 -179.2775 178.2302 0.0597 0.1838 179.8877 -99.0858 21.2049 137.1662 79.0768 -160.6326 -44.6712 179.7391 -0.2698 1.6471 -178.3618 -59.4149 179.6398 60.0914 -178.4775 60.5773 -58.9712 64.9121 -56.0332 -175.5816 -179.7776 0.198 0.2307 -179.7936 -0.216 179.8349 -179.9064 0.1445 0.3675 120.525 -119.7671 -179.9302 -59.7727 59.9352 0.0032 179.9521 180.0282 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 0 126.0917 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693221 0.000000 2.471644 1.359308 0.000000 3.020662 2.437108 1.505775 0.000000 1.374347 2.411210 1.417744 2.569822 0.000000 4.121417 1.360602 2.349252 3.701532 2.748599 0.000000 3.114965 3.562060 2.523966 1.525991 3.129717 4.716243 0.000000 2.346365 2.815875 2.447592 3.848228 1.404807 2.418116 4.455093 0.000000 3.621312 2.427885 2.781287 4.285639 2.401385 1.413339 5.110311 1.390332 0.000000 5.615473 2.434953 3.695250 4.864794 4.242287 1.494120 5.923658 3.794672 2.529216 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13227 0.85946 0.94675 0.89110 0.98787 1.17165 1.30907 0.18983 0.39927 0.51897 1.15976 0.83028 0.89028 0.73682 0.93116 1.14796 0.85109 -0.11524 0.32205 0.28477 1.17433 0.81402 0.75877 0.34616 0.89063 0.89064 0.80606 -0.00957 0.10199 0.23728 1.17423 0.81422 0.72128 0.65366 0.87933 0.92229 0.88746 0.09162 0.24046 0.11283 1.17438 0.81395 0.77188 0.31349 0.82327 0.90793 0.83182 -0.02594 0.02937 0.19243 1.17439 0.81409 0.76692 0.34593 0.88629 0.90409 0.77870 -0.07583 0.05836 0.20784 1.17422 0.81436 0.72655 0.68354 0.90894 0.90374 0.90412 0.19355 0.19556 0.17597 1.17434 0.81409 0.75444 0.51629 0.91927 0.94218 0.77477 -0.01287 0.16729 0.23437 1.17435 0.81408 0.75361 0.50745 0.93924 0.91544 0.77905 0.13261 0.02566 0.23541 1.17417 0.81429 0.72590 0.71259 0.89705 0.92674 0.92444 0.17488 0.24012 0.21109 0.50466 0.23759 0.50999 0.26694 0.52555 0.29245 0.51319 0.25101 0.51081 0.23922 0.51302 0.22738 0.51817 0.23985 0.50728 0.24152 0.51097 0.26345 0.51096 0.26300 0.47718 0.18670 0.8884 0.0259 -0.3500 0.9552 -48.8805 -63.0900 -61.7173 5.2174 0.8789 -0.1357 9.0154 -5.1941 -3.8214 5.2174 0.8789 -0.1357 4.2988 -16.9703 10.2697 -6.9977 -0.9358 2.8126 0.5253 -3.7550 0.3775 -1.3372 -1295.3147 -602.0248 -129.7776 -6.9664 33.5605 24.6304 -22.9525 33.8583 -34.8103 -326.7520 -252.7434 -126.7752 -8.5601 15.7270 -3.2985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732939 0.000000 2.491108 1.367176 0.000000 2.993196 2.467056 1.520345 0.000000 1.407797 2.430883 1.423658 2.569640 0.000000 4.194051 1.368656 2.368484 3.739332 2.786550 0.000000 3.477403 3.405862 2.555428 1.554040 3.323404 4.587203 0.000000 2.407157 2.826717 2.449370 3.855372 1.411598 2.445861 4.572423 0.000000 3.693576 2.430122 2.786498 4.305910 2.424263 1.420917 5.089703 1.408137 0.000000 5.709844 2.462978 3.734143 4.922330 4.302127 1.516246 5.716224 3.848556 2.565274 0.000000 4.022925 2.514481 2.126809 1.102878 3.422508 3.875188 2.183793 4.563271 4.736765 4.791952 0.000000 2.794024 3.299325 2.182040 1.111647 2.803106 4.474527 2.198365 4.167632 4.843928 5.732602 1.774054 0.000000 2.951604 3.883467 2.841561 2.222395 3.120694 4.871676 1.106542 4.331353 5.077614 6.133765 3.119297 2.601407 0.000000 4.275234 4.331796 3.512390 2.205178 4.304200 5.588119 1.105057 5.612901 6.153367 6.649726 2.539794 2.525067 1.789721 0.000000 4.158140 3.255408 2.810288 2.191121 3.715731 4.355805 1.103811 4.753600 5.015307 5.289347 2.513300 3.109088 1.782171 1.788771 0.000000 2.610131 3.920538 3.439017 4.735569 2.169105 3.452533 5.352300 1.094027 2.194135 4.754661 5.532751 4.899353 4.930711 6.366071 5.605027 0.000000 4.581355 3.414345 3.881376 5.400305 3.424404 2.184903 6.146741 2.177533 1.095281 2.785366 5.800886 5.925163 6.088857 7.221825 6.012066 2.542194 0.000000 6.144354 2.513997 3.880939 4.789401 4.760429 2.150201 5.555987 4.596007 3.458762 1.101025 4.430755 5.662427 6.150103 6.375269 5.051018 5.590174 3.841952 0.000000 6.210373 3.208640 4.398944 5.614126 4.829489 2.179239 6.181849 4.219462 2.894867 1.106320 5.569525 6.493847 6.503174 7.153531 5.622331 5.015389 2.851949 1.792707 0.000000 6.210192 3.204306 4.394729 5.621218 4.828140 2.179398 6.586366 4.219506 2.896105 1.106350 5.460255 6.303400 6.996324 7.504947 6.261716 5.016048 2.855521 1.792464 1.780968 0.000000 0.989221 3.909284 2.550912 2.502853 1.985715 4.650184 2.892844 3.244948 4.406901 6.136863 3.558463 2.095443 2.409495 3.517510 3.761905 3.580423 5.376875 6.413229 6.699890 6.695807 0.000000 2.0414939 1.0391107 0.7339020 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3282 LenP2D= 11735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.631742361432 -440.698942411990 -0.067200050558 -440.824159603678 -0.125217191688 -440.829804462957 -0.005644859280 -440.835686749527 -0.005882286569 -440.836082451621 -0.000395702094 -440.836111433383 -0.000028981761 -440.836114318756 -0.000002885374 -440.835943497164 0.000170821593 -440.835943492608 0.000000004556 -440.835943762098 -0.000000269490 -440.835943870039 -0.000000107941 -440.835943875032 -0.000000004992 -440.835943875566 -0.000000000535 -440.835943875658 -0.000000000092 -440.835943875649 0.000000000009 -440.835943876 16 4.390148122163e+02 -2.056162199262e+03 6.616463649391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208535. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49524731e-01 1.01767668e-02 -1.37713553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030916220 -0.005520816 0.001033970 -0.003426848 0.002977803 0.000401663 -0.004091723 0.001377613 0.002125056 0.000470442 0.008033904 0.010572402 -0.009418118 0.003679581 -0.000238778 -0.000496500 0.003243771 0.000255882 0.006626834 0.004823307 -0.004646863 0.001037887 -0.003334275 -0.000890058 -0.005675264 0.002229077 0.000475555 -0.008157413 0.010300873 0.001761593 -0.002128502 -0.008931605 -0.002650329 0.002522928 -0.000935448 -0.000729845 0.006382890 0.000419874 -0.004803717 0.004982189 0.001411784 0.001295376 -0.002226838 -0.000433524 -0.002913961 0.001482789 -0.002799631 -0.000577147 -0.004862345 -0.001807780 -0.000650508 0.003533302 -0.001355935 -0.000089086 -0.004091414 -0.001475414 -0.003727992 -0.004399943 -0.002770302 0.002358345 -0.008980574 -0.009132855 0.001638442 0.030916220 0.005808167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.842982688612 -440.843249081074 -0.000266392463 -440.843247454891 0.000001626183 -440.843251330877 -0.000003875987 -440.843147164409 0.000104166468 -440.843147143456 0.000000020954 -440.843147385392 -0.000000241936 -440.843147461288 -0.000000075896 -440.843147473021 -0.000000011733 -440.843147473563 -0.000000000542 -440.843147473628 -0.000000000065 -440.843147473630 -0.000000000002 -440.843147473637 -0.000000000007 -440.843147474 13 4.386491653310e+02 -2.045223453977e+03 6.564098052228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207624. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797424 -13.991072 -9.969832 -9.940975 -9.937460 -9.916513 -9.910914 -9.908380 -9.894177 -9.885217 -0.975024 -0.860443 -0.730703 -0.722502 -0.681505 -0.626816 -0.593703 -0.550247 -0.537112 -0.502369 -0.451553 -0.420034 -0.401939 -0.389539 -0.382498 -0.364866 -0.360084 -0.346388 -0.333660 -0.328796 -0.325794 -0.308522 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13230 0.85944 0.94855 0.89730 0.98255 1.16745 1.30453 0.20865 0.40270 0.51833 1.15976 0.83030 0.88885 0.74251 0.92584 1.15076 0.84786 -0.11335 0.32719 0.28361 1.17437 0.81401 0.75917 0.35585 0.88640 0.88575 0.79924 -0.01038 0.10003 0.23243 1.17426 0.81422 0.72149 0.67348 0.87840 0.91654 0.87998 0.11251 0.21972 0.11952 1.17443 0.81397 0.76993 0.34170 0.81413 0.89848 0.82599 -0.02073 0.03086 0.19911 1.17443 0.81411 0.76650 0.36118 0.87670 0.90250 0.77186 -0.07182 0.05371 0.20913 1.17426 0.81439 0.72605 0.68182 0.90946 0.91683 0.87188 0.21173 0.22042 0.14551 1.17437 0.81411 0.75447 0.51929 0.90746 0.94264 0.77108 -0.01032 0.16011 0.23509 1.17438 0.81410 0.75311 0.52025 0.93009 0.91106 0.77595 0.14141 0.01161 0.24218 1.17420 0.81431 0.72513 0.72042 0.89142 0.92016 0.92117 0.17770 0.23028 0.21256 0.50940 0.23024 0.51299 0.29593 0.51158 0.28031 0.51061 0.26623 0.50922 0.24680 0.51081 0.23328 0.51459 0.24916 0.50740 0.24208 0.50774 0.26734 0.50772 0.26677 0.48305 0.15633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.421781 -0.043321 0.003131 -0.510130 0.152145 0.141701 -0.672358 -0.268308 -0.274141 -0.787340 0.260359 0.191082 0.208102 0.223155 0.243980 0.255909 0.236246 0.250515 0.224927 0.225509 0.360619 0.00000 2.22489832e-01 -4.00707642e-02 -3.97473829e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5655 -0.1018 -0.1010 0.5834 -48.8720 -63.5177 -61.9865 4.1251 2.2781 -0.0952 9.2534 -5.3923 -3.8611 4.1251 2.2781 -0.0952 1.4302 -11.2933 5.7436 -10.2887 -1.9884 4.5375 -0.2892 -2.1395 -1.0627 -1.6474 -1249.3529 -661.2760 -140.8293 -13.7375 27.8669 27.4682 2.3957 15.5698 -8.2142 -334.2533 -247.4729 -136.7115 -2.1655 10.6907 -5.2364 0 -440.8431475 3.556E-9 1.352E-4 6.8796664,-4.0090292,-2.8706372,3.0668975,1.6937293,-0.0707776 C01 [X(C8H11N1O1)] 0.2224898 -0.0400708 -0.0397474 @ -0.000421616 0.000163576 -0.000312970 -0.000233368 -0.000050056 -0.000112598 0.000110299 -0.000191119 -0.000096595 -0.000066759 0.000034566 -0.000105814 0.000325546 -0.000060980 0.000246934 0.000162351 0.000266000 0.000315911 -0.000022707 0.000036305 -0.000007703 -0.000276259 0.000157126 0.000092991 0.000127384 -0.000233210 -0.000217294 0.000147830 -0.000124296 -0.000094994 -0.000031823 0.000051023 -0.000042648 0.000053960 -0.000060985 0.000003347 0.000007078 0.000013281 0.000058593 -0.000018436 -0.000036206 0.000000443 0.000026087 -0.000027609 0.000020816 0.000028858 -0.000026708 0.000034668 0.000060182 -0.000027685 0.000026408 -0.000033820 0.000036729 -0.000002415 0.000022126 0.000010729 0.000028228 0.000033914 0.000027277 0.000002844 -0.000000826 0.000042241 0.000161849 126.0917 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000114681 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30113.inp" -scrdir="/scratch/" chk=000114681-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000414 0.000134 0.108928 0.027150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.338936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.3213094033 122 284 122 37 37 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 21 21 21 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 0 126.0917 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732939 0.000000 2.491108 1.367177 0.000000 2.993196 2.467056 1.520344 0.000000 1.407797 2.430884 1.423658 2.569641 0.000000 4.194051 1.368655 2.368484 3.739331 2.786549 0.000000 3.477403 3.405862 2.555427 1.554040 3.323404 4.587203 0.000000 2.407157 2.826718 2.449371 3.855373 1.411598 2.445861 4.572423 0.000000 3.693576 2.430122 2.786498 4.305910 2.424263 1.420917 5.089703 1.408136 0.000000 5.709844 2.462977 3.734143 4.922330 4.302127 1.516246 5.716224 3.848556 2.565274 0.000000 4.022924 2.514482 2.126809 1.102878 3.422509 3.875188 2.183794 4.563271 4.736765 4.791952 0.000000 2.794024 3.299326 2.182039 1.111647 2.803106 4.474527 2.198366 4.167632 4.843927 5.732602 1.774054 0.000000 2.951605 3.883468 2.841562 2.222396 3.120695 4.871676 1.106542 4.331354 5.077614 6.133765 3.119297 2.601408 0.000000 4.275234 4.331797 3.512390 2.205178 4.304200 5.588119 1.105057 5.612902 6.153367 6.649726 2.539793 2.525068 1.789721 0.000000 4.158141 3.255408 2.810288 2.191122 3.715732 4.355805 1.103811 4.753601 5.015307 5.289347 2.513300 3.109089 1.782171 1.788771 0.000000 2.610132 3.920538 3.439018 4.735569 2.169105 3.452533 5.352300 1.094027 2.194135 4.754661 5.532751 4.899353 4.930712 6.366072 5.605027 0.000000 4.581355 3.414345 3.881377 5.400306 3.424404 2.184903 6.146741 2.177533 1.095282 2.785366 5.800886 5.925163 6.088858 7.221825 6.012066 2.542194 0.000000 6.144354 2.513997 3.880939 4.789400 4.760429 2.150202 5.555987 4.596007 3.458762 1.101026 4.430755 5.662426 6.150103 6.375268 5.051017 5.590174 3.841952 0.000000 6.210372 3.208639 4.398944 5.614126 4.829489 2.179239 6.181848 4.219462 2.894867 1.106320 5.569525 6.493847 6.503174 7.153530 5.622331 5.015389 2.851948 1.792707 0.000000 6.210192 3.204306 4.394730 5.621219 4.828140 2.179399 6.586367 4.219507 2.896105 1.106351 5.460256 6.303401 6.996325 7.504948 6.261717 5.016048 2.855521 1.792465 1.780969 0.000000 0.989221 3.909284 2.550912 2.502854 1.985715 4.650184 2.892844 3.244948 4.406900 6.136862 3.558463 2.095444 2.409496 3.517511 3.761906 3.580423 5.376875 6.413229 6.699889 6.695807 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:7,10,4,9,8,6,3,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2/rA:21ON2C3CC3C3CC3C3CHHHHHHHHHHH/rB:;s2;s3;s1s3;s2;s4;s5;s6s8;s6;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0414934 1.0391107 0.7339020 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= 3403 NPrTT= 17263 LenC2= 3282 LenP2D= 11735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.645480971956 -440.706614514797 -0.061133542841 -440.830055257843 -0.123440743046 -440.836981966139 -0.006926708297 -440.842768191579 -0.005786225439 -440.843185264219 -0.000417072640 -440.843213811858 -0.000028547639 -440.843216788928 -0.000002977069 -440.843145471462 0.000071317466 -440.843145404290 0.000000067172 -440.843145650933 -0.000000246644 -440.843145717494 -0.000000066561 -440.843145721766 -0.000000004272 -440.843145722156 -0.000000000390 -440.843145722228 -0.000000000072 -440.843145722229 -0.000000000001 -440.843145722 16 4.386491613799e+02 -2.045223405882e+03 6.564097893761e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207828. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29205266. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 2.32D+02 8.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 6.71D+01 1.42D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.20D-01 4.58D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 2.07D-05 5.20D-04. 33 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 2.91D-09 6.96D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 3.14D-13 6.14D-08. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 1.98D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.651 0.267 98.952 -5.224 4.376 57.642 231.430 9.091 196.621 -16.429 15.248 89.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT540.700S Wed Oct 4 04:12:44 2017 -18.79742 -13.99107 -9.96983 -9.94097 -9.93746 -9.91651 -9.91091 -9.90838 -9.89418 -9.88522 -0.97502 -0.86044 -0.73070 -0.72250 -0.68151 -0.62682 -0.59370 -0.55025 -0.53711 -0.50237 -0.45155 -0.42003 -0.40194 -0.38954 -0.38250 -0.36487 -0.36008 -0.34639 -0.33366 -0.32880 -0.32579 -0.30852 -0.30726 -0.29606 -0.24536 -0.19914 -0.19831 -0.05353 -0.03364 0.02301 0.08328 0.09980 0.10659 0.10782 0.12190 0.13182 0.14478 0.15445 0.15680 0.16654 0.17415 0.18073 0.19109 0.19619 0.19919 0.20517 0.22752 0.25726 0.25956 0.26559 0.27463 0.28736 0.29011 0.30296 0.32665 0.35047 0.35498 0.35977 0.37059 0.37765 0.39200 0.39885 0.40754 0.41241 0.42117 0.43706 0.44651 0.46626 0.48998 0.52131 0.52831 0.58100 0.59746 0.61858 0.66176 0.67808 0.73114 0.74182 0.75798 0.78492 0.86143 0.88416 0.90909 0.92268 0.93032 0.97671 0.99129 0.99880 1.01271 1.06695 1.08293 1.10483 1.10719 1.11552 1.13835 1.15161 1.19607 1.26868 1.33711 1.37450 1.45403 1.71811 22.32976 22.49159 22.55145 22.59013 22.63249 22.64490 22.66390 22.73768 31.54649 41.51797 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 O N C C C C C C C C H H H H H H H H H H H -0.421790 -0.043308 0.003142 -0.510132 0.152145 0.141680 -0.672383 -0.268283 -0.274143 -0.787344 0.260357 0.191072 0.208107 0.223159 0.243985 0.255902 0.236257 0.250516 0.224932 0.225512 0.360616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.061174 -0.043308 0.003142 -0.058702 0.152145 0.141680 0.002869 -0.012381 -0.037886 -0.086384 0.00000 2.23544119e-01 3.91401563e-02 3.44135828e-02 1.28650744e+02 2.67270008e-01 9.89520395e+01 -5.22386937e+00 4.37614809e+00 5.76424813e+01 -7.9460 0.0002 0.0005 0.0005 6.7662 16.8466 31.1549 70.6032 106.4624 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 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