Gaussian 09 GINC-KIMIK2020 CBGUSER 000264792 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 98.08160000000001 0 1 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-815.inp" -scrdir="/scratch/" chk=000264792.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 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 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 R22 R23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 2 5 8 3 6 7 4 9 10 5 11 12 13 14 15 16 17 18 19 20 21 22 23 1.5085 1.5022 1.4856 1.5575 1.5422 1.5359 1.5361 1.1042 1.0992 1.5417 1.1028 1.102 1.1066 1.11 1.0937 1.0942 1.0944 1.0945 1.098 1.0929 1.1017 1.1028 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 5 1 1 1 3 3 6 2 2 2 4 4 9 3 3 3 5 5 11 1 1 1 4 4 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 21 21 22 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 5 8 8 3 6 7 6 7 7 4 9 10 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.46 115.5968 112.3939 103.3207 114.4271 107.9906 109.6871 111.4834 109.8083 105.7933 110.2595 111.9077 110.3677 112.0888 106.4828 105.8886 110.9934 111.2611 110.9242 111.3375 106.5168 107.0685 113.5162 106.5947 111.0488 111.349 107.2281 111.9412 111.0599 111.2499 106.9557 107.822 107.5914 111.6156 110.77 111.3978 106.6395 107.9902 108.233 109.1211 108.3562 115.2105 107.1417 108.4336 108.2886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 5 8 8 8 2 2 2 8 8 8 2 2 2 5 5 5 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 6 7 3 6 7 4 13 14 4 13 14 21 22 23 21 22 23 4 9 10 4 9 10 4 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 11 12 5 11 12 5 11 12 1 13 14 1 13 14 1 13 14 -28.8275 90.3667 -147.0303 -156.0753 -36.8811 85.722 16.3047 -106.6072 135.5712 145.3674 22.4556 -95.366 -54.5282 -170.8687 67.6885 -179.777 63.8824 -57.5603 30.3781 -88.9592 152.7194 -92.0382 148.6245 30.3031 146.118 26.7807 -91.5407 64.882 -175.6441 -55.8274 -179.5698 -60.0959 59.7208 -56.7292 62.7447 -177.4386 -69.6148 49.0509 169.5827 177.5463 -63.7881 56.7438 55.7727 174.4383 -65.0298 -20.9062 99.5543 -142.0173 98.3597 -141.1797 -22.7513 -143.1317 -22.6712 95.7572 3.3406 127.7703 -112.8131 -117.165 7.2647 126.6813 124.4023 -111.168 8.2486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 15091 LenC2= 3056 LenP2D= 11280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00233 0.00287 0.00543 0.00615 0.01369 0.02566 0.03013 0.04535 0.04633 0.04960 0.05282 0.05378 0.05427 0.05492 0.05509 0.05576 0.05860 0.06365 0.06779 0.07030 0.07201 0.07328 0.07489 0.08262 0.09564 0.10149 0.11936 0.15546 0.15691 0.15997 0.15999 0.16000 0.16009 0.16022 0.16077 0.16191 0.16423 0.17209 0.20550 0.25324 0.26808 0.27963 0.28242 0.28921 0.30436 0.31635 0.32394 0.32824 0.33043 0.33295 0.33381 0.33422 0.33482 0.33542 0.33773 0.33921 0.34019 0.34305 0.34327 0.34411 0.34610 0.35337 RFO step: Lambda=-1.88284867D-07. 1 2 3 0.00129864 0.00000133 0.00000000 0.00002595 0.00002593 0.00002593 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.84096 2.80344 2.77488 2.94063 2.94884 2.91496 2.94628 2.08741 2.08750 2.94437 2.08717 2.08471 2.11660 2.09120 2.08973 2.08923 2.08995 2.09041 2.08678 2.08938 2.08668 2.09011 2.11528 1.88025 2.06580 1.99775 1.74784 1.97792 1.93053 1.93081 1.95221 1.91967 1.83940 1.89813 1.94848 1.92387 1.96674 1.88643 1.82905 1.94583 1.93715 1.93095 1.94926 1.87292 1.82966 1.95744 1.91833 1.92331 1.96959 1.86741 1.94025 1.92695 1.94578 1.87936 1.88572 1.88337 1.95160 1.91746 1.92875 1.89181 1.87534 1.89743 1.92456 1.90621 1.99170 1.87551 1.88855 1.87329 -0.73435 1.32222 -2.79590 -3.03486 -0.97829 1.18677 0.55960 -1.52724 2.68093 2.89654 0.80970 -1.26530 -0.93114 -2.98832 1.19852 3.10508 1.04791 -1.04844 0.61598 -1.44661 2.75668 -1.47514 2.74545 0.66556 2.66146 0.59887 -1.48103 1.10109 -3.09746 -1.00418 3.04794 -1.15061 0.94267 -1.06988 1.01475 3.10803 -1.23907 0.86227 2.95594 3.11194 -1.06991 1.02377 0.95905 3.06038 -1.12913 -0.30044 1.78903 -2.40720 1.74478 -2.44893 -0.36198 -2.42938 -0.33992 1.74704 -0.14153 1.96800 -2.22889 -2.24092 -0.13139 1.95490 1.95720 -2.21645 -0.13017 0.00002 0.00006 0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00012 0.00021 0.00004 0.00003 0.00010 0.00005 -0.00020 0.00027 0.00015 -0.00012 0.00012 0.00004 0.00001 0.00004 0.00013 0.00015 0.00012 0.00007 0.00011 0.00000 0.00000 0.00007 -0.00048 0.00008 0.00030 -0.00012 0.00005 0.00005 -0.00014 0.00005 0.00009 -0.00017 0.00028 -0.00004 -0.00003 0.00014 -0.00017 -0.00017 -0.00033 0.00042 0.00013 0.00016 -0.00022 -0.00033 -0.00001 0.00025 0.00012 -0.00016 0.00013 0.00017 -0.00012 -0.00015 0.00000 -0.00001 0.00011 0.00010 -0.00034 0.00010 0.00011 0.00001 0.00003 -0.00005 0.00022 -0.00016 -0.00008 0.00007 0.00000 -0.00103 -0.00124 -0.00105 -0.00106 -0.00127 -0.00107 0.00155 0.00162 0.00130 0.00147 0.00154 0.00122 0.00014 0.00014 0.00009 0.00048 0.00047 0.00042 0.00010 0.00008 0.00014 0.00016 0.00014 0.00019 0.00011 0.00010 0.00015 0.00076 0.00079 0.00076 0.00056 0.00060 0.00056 0.00059 0.00062 0.00059 0.00060 0.00058 0.00046 0.00068 0.00066 0.00055 0.00076 0.00074 0.00063 0.00083 0.00073 0.00050 0.00104 0.00095 0.00072 0.00091 0.00081 0.00058 -0.00145 -0.00159 -0.00145 -0.00103 -0.00118 -0.00103 -0.00095 -0.00110 -0.00095 0.00016 0.00014 0.00000 -0.00003 -0.00002 0.00003 0.00026 0.00012 -0.00017 -0.00008 0.00007 -0.00013 -0.00007 -0.00008 0.00003 -0.00004 -0.00004 -0.00002 -0.00010 -0.00003 -0.00003 0.00000 0.00001 -0.00041 -0.00010 -0.00069 -0.00019 -0.00016 -0.00018 0.00022 0.00020 0.00009 -0.00014 -0.00003 0.00012 0.00004 -0.00024 0.00024 -0.00011 0.00005 -0.00037 0.00009 0.00001 0.00032 -0.00004 -0.00025 -0.00014 0.00025 0.00016 0.00001 -0.00010 -0.00012 0.00014 0.00010 0.00003 -0.00005 -0.00024 0.00013 -0.00011 0.00007 -0.00014 0.00030 0.00016 -0.00020 -0.00017 0.00014 0.00005 0.00003 -0.00106 -0.00098 -0.00112 0.00045 0.00053 0.00040 0.00105 0.00091 0.00114 -0.00009 -0.00023 0.00000 -0.00039 -0.00054 -0.00032 0.00107 0.00092 0.00114 0.00069 0.00073 0.00038 0.00089 0.00092 0.00057 0.00046 0.00050 0.00015 0.00005 0.00003 -0.00002 -0.00014 -0.00016 -0.00021 0.00033 0.00031 0.00026 -0.00008 -0.00007 0.00032 0.00014 0.00015 0.00054 -0.00035 -0.00034 0.00005 -0.00006 0.00000 0.00019 -0.00015 -0.00009 0.00010 0.00003 0.00009 0.00028 -0.00061 -0.00080 -0.00050 -0.00065 -0.00084 -0.00054 -0.00112 -0.00130 -0.00101 0.00019 0.00025 0.00021 0.00000 0.00000 0.00013 0.00031 -0.00008 0.00010 0.00007 -0.00005 -0.00001 -0.00003 -0.00008 0.00007 0.00010 0.00011 0.00010 -0.00004 0.00007 -0.00003 0.00000 0.00008 -0.00082 -0.00006 -0.00043 -0.00027 -0.00011 -0.00015 0.00008 0.00023 0.00019 -0.00019 0.00021 0.00004 0.00000 -0.00015 0.00009 -0.00014 -0.00032 0.00001 0.00018 0.00014 0.00012 -0.00025 -0.00030 0.00006 0.00033 -0.00003 0.00016 0.00007 -0.00024 -0.00001 0.00011 0.00002 0.00006 -0.00014 -0.00021 -0.00001 0.00018 -0.00013 0.00033 0.00011 0.00002 -0.00033 0.00006 0.00013 0.00003 -0.00212 -0.00224 -0.00218 -0.00061 -0.00073 -0.00067 0.00261 0.00252 0.00246 0.00138 0.00129 0.00124 -0.00023 -0.00038 -0.00022 0.00153 0.00138 0.00154 0.00082 0.00082 0.00054 0.00106 0.00106 0.00078 0.00059 0.00059 0.00031 0.00079 0.00081 0.00072 0.00043 0.00045 0.00036 0.00092 0.00094 0.00085 0.00052 0.00051 0.00078 0.00081 0.00080 0.00108 0.00041 0.00040 0.00067 0.00077 0.00074 0.00068 0.00091 0.00088 0.00082 0.00093 0.00090 0.00084 -0.00206 -0.00238 -0.00196 -0.00170 -0.00202 -0.00160 -0.00206 -0.00238 -0.00196 2.84116 2.80369 2.77509 2.94064 2.94884 2.91509 2.94659 2.08733 2.08760 2.94444 2.08712 2.08471 2.11657 2.09112 2.08980 2.08933 2.09007 2.09052 2.08675 2.08945 2.08665 2.09011 2.11536 1.87943 2.06575 1.99732 1.74756 1.97781 1.93038 1.93089 1.95244 1.91986 1.83920 1.89834 1.94852 1.92386 1.96660 1.88652 1.82891 1.94552 1.93716 1.93114 1.94940 1.87303 1.82941 1.95714 1.91839 1.92365 1.96956 1.86757 1.94032 1.92671 1.94578 1.87946 1.88575 1.88343 1.95146 1.91724 1.92874 1.89199 1.87521 1.89777 1.92467 1.90623 1.99137 1.87557 1.88868 1.87331 -0.73647 1.31998 -2.79808 -3.03547 -0.97902 1.18610 0.56220 -1.52472 2.68340 2.89792 0.81100 -1.26407 -0.93137 -2.98870 1.19830 3.10661 1.04928 -1.04690 0.61679 -1.44580 2.75722 -1.47409 2.74651 0.66634 2.66204 0.59945 -1.48072 1.10187 -3.09665 -1.00346 3.04837 -1.15016 0.94304 -1.06897 1.01569 3.10888 -1.23854 0.86278 2.95673 3.11275 -1.06910 1.02484 0.95946 3.06079 -1.12846 -0.29967 1.78977 -2.40652 1.74570 -2.44806 -0.36116 -2.42845 -0.33902 1.74788 -0.14359 1.96562 -2.23086 -2.24262 -0.13341 1.95330 1.95514 -2.21884 -0.13213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000020 0.007011 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.337829e-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 R22 R23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 2 5 8 3 6 7 4 9 10 5 11 12 13 14 15 16 17 18 19 20 21 22 23 1.5034 1.4835 1.4684 1.5561 1.5605 1.5425 1.5591 1.1046 1.1047 1.5581 1.1045 1.1032 1.1201 1.1066 1.1058 1.1056 1.106 1.1062 1.1043 1.1057 1.1042 1.106 1.1194 -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 = 0.0|-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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 5 1 1 1 3 3 6 2 2 2 4 4 9 3 3 3 5 5 11 1 1 1 4 4 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 21 21 22 1 1 1 2 2 2 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 7 7 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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 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 5 8 8 8 2 2 2 8 8 8 2 2 2 5 5 5 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 6 7 3 6 7 4 13 14 4 13 14 21 22 23 21 22 23 4 9 10 4 9 10 4 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 5 11 12 5 11 12 5 11 12 1 13 14 1 13 14 1 13 -42.0753 75.7575 -160.1935 -173.8846 -56.0519 67.9971 32.0625 -87.5046 153.6062 165.9597 46.3927 -72.4965 -53.3506 -171.2183 68.6699 177.9082 60.0406 -60.0712 35.293 -82.8848 157.9462 -84.5194 157.3028 38.1338 152.4902 34.3124 -84.8565 63.0877 -177.4714 -57.5353 174.634 -65.9251 54.0111 -61.2998 58.1411 178.0772 -70.9932 49.4044 169.3631 178.3012 -61.3012 58.6575 54.9493 175.347 -64.6944 -17.2139 102.5038 -137.9227 99.9687 -140.3136 -20.74 -139.1935 -19.4758 100.0978 -8.1092 112.7583 -127.7061 -128.3955 -7.528 112.0075 112.1391 -126.9935 -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|-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 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.508464 0.000000 2.404973 1.557499 0.000000 2.448024 2.467338 1.536110 0.000000 1.502202 2.442766 2.456218 1.541662 0.000000 2.564708 1.542161 2.534244 3.266714 3.301768 0.000000 2.462848 1.535900 2.556749 3.765213 3.701507 2.518445 0.000000 1.485623 2.533560 3.755038 3.707269 2.482765 2.920661 3.244385 0.000000 2.899097 2.199122 1.104213 2.181654 3.033762 3.434882 2.595006 4.342609 0.000000 3.348985 2.216210 1.099200 2.199492 3.358045 2.603338 3.092331 4.554524 1.765297 0.000000 3.181443 3.060250 2.188553 1.102848 2.192579 3.364385 4.491100 4.197685 3.025607 2.378901 0.000000 3.234666 3.360838 2.191318 1.102049 2.197185 4.318867 4.445836 4.558390 2.355447 2.796469 1.766876 0.000000 2.192679 3.125713 3.269037 2.197008 1.106628 3.536816 4.499480 2.576612 4.017933 3.983211 2.336644 2.891740 0.000000 2.107440 3.260162 3.167900 2.203391 1.110049 4.324661 4.255007 2.996829 3.423382 4.160353 2.979320 2.351450 1.784514 0.000000 2.891604 2.198853 3.504753 4.180089 3.885974 1.093717 2.759749 2.714969 4.308471 3.667570 4.316783 5.239430 4.008439 4.843254 0.000000 3.503589 2.188221 2.784236 3.792499 4.172950 1.094212 2.794717 3.985759 3.586940 2.440802 3.796023 4.763386 4.471662 5.186631 1.758278 0.000000 2.814230 2.190721 2.784112 3.026942 3.083789 1.094367 3.481556 3.080362 3.844000 2.786117 2.805663 4.119304 3.016204 4.185843 1.768197 1.765998 0.000000 2.803703 2.189854 3.518538 4.584022 4.236964 2.745835 1.094508 3.066104 3.667273 4.026667 5.248706 5.347525 4.888256 4.786569 2.533668 3.111706 3.753810 0.000000 2.626691 2.181929 2.840521 3.905590 3.770988 3.480894 1.098048 3.556589 2.492953 3.573791 4.816219 4.356905 4.717164 4.042394 3.754035 3.821805 4.335255 1.758391 0.000000 3.424649 2.185933 2.791717 4.235095 4.502087 2.816400 1.092915 4.248091 2.726804 2.968111 4.855756 4.864384 5.296458 5.113333 3.157711 2.650788 3.826566 1.769553 1.775144 0.000000 2.119693 2.744413 4.195360 4.491159 3.428512 3.042799 2.944883 1.101707 4.674884 4.931721 5.032312 5.348476 3.649062 3.907049 2.534619 3.990236 3.504425 2.416837 3.313697 3.927307 0.000000 2.110702 3.454168 4.497130 4.197899 2.744033 4.000246 4.075545 1.102772 4.966457 5.399304 4.745182 4.881870 2.746305 2.875485 3.806549 5.069338 4.064786 3.892124 4.147689 5.136284 1.773706 0.000000 2.193047 2.933254 4.083796 3.905287 2.796388 2.769675 3.890348 1.100068 4.875821 4.701421 4.106569 4.864789 2.484181 3.513240 2.481349 3.846391 2.618647 3.699366 4.407456 4.766608 1.786158 1.785391 0.000000 2.3643327 2.1302312 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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 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 -13.97170 -9.92296 -9.90357 -9.89881 -9.88565 -9.88184 -9.87171 -9.86448 -0.82894 -0.70556 -0.68688 -0.61205 -0.60140 -0.58171 -0.51333 -0.46845 -0.42233 -0.41752 -0.39410 -0.37157 -0.36832 -0.35417 -0.34390 -0.33411 -0.32441 -0.30553 -0.29261 -0.28994 -0.28619 -0.26991 -0.26276 -0.14628 0.07244 0.08916 0.10122 0.11145 0.12289 0.12557 0.13060 0.13930 0.14222 0.14877 0.15702 0.16906 0.17727 0.18331 0.19059 0.20552 0.20740 0.22377 0.22849 0.24066 0.25095 0.26169 0.28155 0.28511 0.28993 0.30019 0.31032 0.32101 0.33834 0.36042 0.36408 0.36590 0.38897 0.41470 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15950 0.83075 0.83527 0.78831 0.88379 0.88663 1.21117 0.07298 0.06960 0.40885 1.17447 0.81400 0.73946 0.44676 0.87394 0.78547 0.86602 -0.01792 -0.03606 -0.04523 1.17430 0.81416 0.72600 0.63831 0.84439 0.89324 0.92687 0.06308 0.17908 0.24223 1.17427 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0 0 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.503372 0.000000 2.346414 1.556116 0.000000 2.410785 2.477902 1.559102 0.000000 1.483518 2.412335 2.469668 1.558094 0.000000 2.559885 1.560458 2.562699 3.212710 3.110347 0.000000 2.504439 1.542532 2.566688 3.820873 3.763115 2.541668 0.000000 1.468402 2.552189 3.752014 3.763415 2.482175 3.098489 3.144105 0.000000 2.763285 2.178754 1.104610 2.200446 3.058591 3.478773 2.616759 4.166501 0.000000 3.320567 2.215756 1.104658 2.231493 3.363234 2.672894 3.046339 4.636667 1.788290 0.000000 3.222058 3.102139 2.216361 1.104485 2.204656 3.339033 4.540890 4.430939 3.044985 2.414692 0.000000 3.117168 3.348072 2.209081 1.103183 2.216953 4.274799 4.491660 4.475533 2.365661 2.851951 1.778199 0.000000 2.169903 2.929913 3.176912 2.210713 1.120056 3.061522 4.377599 2.696267 3.974949 3.853491 2.338127 2.997757 0.000000 2.131587 3.343125 3.299311 2.234119 1.106616 4.183545 4.512041 2.850588 3.623584 4.263198 2.923805 2.399108 1.789880 0.000000 2.865110 2.214533 3.530560 4.103466 3.636080 1.105836 2.813287 2.848143 4.345432 3.747282 4.278479 5.158968 3.453287 4.617778 0.000000 3.506484 2.204627 2.860809 3.795813 4.040690 1.105573 2.776017 4.130478 3.708654 2.554705 3.802686 4.802746 4.040416 5.128526 1.785423 0.000000 2.827973 2.218638 2.781630 2.911931 2.831279 1.105956 3.515182 3.401482 3.845279 2.840598 2.724897 4.013413 2.467843 3.915629 1.789877 1.788136 0.000000 2.873703 2.207139 3.538557 4.635573 4.273285 2.767846 1.106199 2.970428 3.688243 4.006545 5.308050 5.382281 4.728753 4.992896 2.584919 3.069991 3.806546 0.000000 2.672877 2.180897 2.821134 3.982585 3.923261 3.503326 1.104277 3.373197 2.447856 3.486080 4.881048 4.410849 4.743324 4.445010 3.802104 3.810256 4.366341 1.792757 0.000000 3.458915 2.190195 2.810382 4.282124 4.545909 2.827126 1.105653 4.189316 2.824957 2.896305 4.865433 4.935761 5.116574 5.373024 3.225506 2.609330 3.828159 1.783152 1.795941 0.000000 2.121071 2.786904 4.162149 4.521297 3.430680 3.372371 2.799662 1.104222 4.428268 4.993284 5.249696 5.216665 3.738967 3.813028 2.938911 4.252769 3.963115 2.314309 2.989742 3.848320 0.000000 2.109197 3.472333 4.443874 4.182936 2.737230 4.138993 4.044750 1.106040 4.733890 5.423582 4.901573 4.699216 2.983875 2.659806 3.924761 5.191043 4.304516 3.907874 4.040901 5.127967 1.781985 0.000000 2.179980 2.963068 4.211488 4.112422 2.818262 2.922678 3.735483 1.119357 4.845471 4.937662 4.529355 4.966838 2.567373 3.326382 2.445277 3.984958 3.030535 3.444245 4.213052 4.661225 1.801281 1.792738 0.000000 2.3609209 2.1224228 1.5443953 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 15091 LenC2= 3058 LenP2D= 11276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.782479246524 -329.854062423790 -0.071583177266 -330.006271673547 -0.152209249757 -330.006697667397 -0.000425993850 -330.009001094008 -0.002303426611 -330.009042719901 -0.000041625893 -330.009047347148 -0.000004627247 -330.009142788087 -0.000095440939 -330.009142987307 -0.000000199220 -330.009142986226 0.000000001081 -330.009143001826 -0.000000015600 -330.009143002152 -0.000000000326 -330.009143002191 -0.000000000039 -330.009143002190 0.000000000001 -330.009143002 14 3.283955279570e+02 -1.606670229013e+03 5.278699260717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19680695. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10016571e-01 -9.96623691e-02 4.05365133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005112204 0.000715817 0.016006001 -0.002038328 -0.004191604 -0.005864517 -0.003957833 -0.000678786 -0.007086194 0.008943255 -0.001521971 0.002234244 -0.001112451 0.006132936 -0.013863141 0.000852164 0.001502380 0.001895219 0.000536300 -0.000115318 -0.003263441 -0.000998305 -0.003480809 -0.017885550 -0.001323121 0.001812859 -0.001762386 -0.001948086 -0.001774121 0.002562499 -0.000175156 0.000589068 0.001820648 0.001175788 -0.000687412 -0.000380820 -0.001483940 0.002318561 0.004491154 0.002981209 0.000580944 0.003170586 -0.005308635 0.005381977 0.000944607 -0.001999165 -0.007259249 0.000163842 0.006143818 0.001644634 0.005422819 -0.006374063 0.004570366 0.002784271 0.003759533 0.000147544 -0.002822662 -0.003659136 -0.008151146 0.001989013 -0.002390059 0.000726753 -0.000012278 0.000596207 0.002085127 0.000175154 0.002667800 -0.000348547 0.009280933 0.017885550 0.004834464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -330.014601883273 -330.014663315058 -0.000061431785 -330.014662148228 0.000001166830 -330.014663904883 -0.000001756654 -330.014858225128 -0.000194320245 -330.014858571332 -0.000000346204 -330.014858551507 0.000000019825 -330.014858600527 -0.000000049020 -330.014858601192 -0.000000000664 -330.014858601336 -0.000000000144 -330.014858601332 0.000000000004 -330.014858601 11 3.281910289160e+02 -1.605327222002e+03 5.273027743133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19680342. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 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 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 -13.972455 -9.926299 -9.906508 -9.901082 -9.886490 -9.882124 -9.874934 -9.872969 -0.833740 -0.704597 -0.682173 -0.610247 -0.599744 -0.582536 -0.511454 -0.467391 -0.419505 -0.416810 -0.397697 -0.377260 -0.366562 -0.346225 -0.342227 -0.329733 -0.322402 -0.308269 -0.295767 -0.290047 -0.287725 -0.272694 -0.263332 -0.147283 0.070786 0.088997 0.105121 0.107172 0.120865 0.125335 0.134286 0.136223 0.142672 0.146485 0.153713 0.164508 0.177577 0.183781 0.184856 0.195279 0.206002 0.220816 0.227417 0.233169 0.256338 0.257044 0.269883 0.281693 0.287617 0.301764 0.310187 0.323867 0.343308 0.354634 0.360337 0.371137 0.388775 0.403591 0.412382 0.424141 0.441743 0.456426 0.463844 0.476038 0.508434 0.534206 0.576303 0.635071 0.697070 0.760757 0.850064 0.881267 0.904042 0.911645 0.951851 0.964414 0.984298 1.013071 1.026827 1.046396 1.088016 1.096943 1.119878 1.132877 1.162673 1.183437 1.196779 1.212946 1.222939 1.236009 1.295341 1.317618 1.481097 1.541992 22.474433 22.586512 22.588775 22.631581 22.653972 22.671917 22.700982 31.560083 22.048970 15.961496 15.958890 15.957796 15.958213 15.957104 15.956423 15.956080 1.651102 1.476177 1.386028 1.334600 1.470724 1.420144 1.340956 1.448953 1.140021 0.917448 1.063280 1.006049 0.963458 1.051339 1.054808 1.097813 1.056614 1.373881 1.193185 1.334066 1.328205 1.295085 1.243218 1.693386 1.042410 1.056633 1.272867 1.105384 1.133382 1.102238 1.199993 1.442400 1.094987 1.120824 1.020779 1.119280 1.014169 1.089110 1.075080 1.117865 1.407199 1.414410 1.112940 1.402533 1.252781 1.171699 1.412587 1.456431 1.247671 1.328621 1.530273 1.431959 1.534944 1.783275 1.767906 1.802512 1.719986 2.162212 2.390684 2.050861 1.662503 2.524371 2.284383 2.537266 1.929787 1.987384 1.909048 1.922692 2.191583 2.368282 2.403821 2.752023 3.047759 2.907492 3.135537 3.078554 3.098202 2.748665 2.592908 2.581925 2.690181 2.643379 2.627767 2.667778 2.623742 2.688610 2.674607 2.730992 2.698103 2.612340 2.944151 2.679796 3.335493 3.734260 57.410267 57.405231 57.399927 57.397907 57.400080 57.383941 57.376708 80.072465 3.281910289160D+02 PT622.300S Mon Mar 5 23:31:09 2018 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 23 N C C C C C C C H H H H H H H H H H H H H H H -0.146848 0.399078 -0.501664 -0.474159 -0.388187 -0.765773 -0.743895 -0.655585 0.227369 0.215408 0.219764 0.229251 0.192156 0.219481 0.225240 0.221189 0.223631 0.206276 0.238071 0.205588 0.223464 0.226629 0.203516 0.00000 -9.88212 -9.87493 -9.87297 -0.83374 -0.70460 -0.68217 -0.61025 -0.59974 -0.58254 -0.51145 -0.46739 -0.41951 -0.41681 -0.39770 -0.37726 -0.36656 -0.34622 -0.34223 -0.32973 -0.32240 -0.30827 -0.29577 -0.29005 -0.28772 -0.27269 -0.26333 -0.14728 0.07079 0.08900 0.10512 0.10717 0.12086 0.12534 0.13429 0.13622 0.14267 0.14649 0.15371 0.16451 0.17758 0.18378 0.18486 0.19528 0.20600 0.22082 0.22742 0.23317 0.25634 0.25704 0.26988 0.28169 0.28762 0.30176 0.31019 0.32387 0.34331 0.35463 0.36034 0.37114 0.38878 0.40359 0.41238 0.42414 0.44174 0.45643 0.46384 0.47604 0.50843 0.53421 0.57630 0.63507 0.69707 0.76076 0.85006 0.88127 0.90404 0.91165 0.95185 0.96441 0.98430 1.01307 1.02683 1.04640 1.08802 1.09694 1.11988 1.13288 1.16267 1.18344 1.19678 1.21295 1.22294 1.23601 1.29534 1.31762 1.48110 1.54199 22.47443 22.58651 22.58878 22.63158 22.65397 22.67192 22.70098 31.56008 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 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 -13.97245 -9.92630 -9.90651 -9.90108 -9.88649 -9.88212 -9.87493 -9.87297 -0.83374 -0.70460 -0.68217 -0.61025 -0.59974 -0.58254 -0.51145 -0.46739 -0.41951 -0.41681 -0.39770 -0.37726 -0.36656 -0.34622 -0.34223 -0.32973 -0.32240 -0.30827 -0.29577 -0.29005 -0.28772 -0.27269 -0.26333 -0.14728 0.07079 0.08900 0.10512 0.10717 0.12086 0.12534 0.13429 0.13622 0.14267 0.14649 0.15371 0.16451 0.17758 0.18378 0.18486 0.19528 0.20600 0.22082 0.22742 0.23317 0.25634 0.25704 0.26988 0.28169 0.28762 0.30176 0.31019 0.32387 0.34331 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15941 0.83088 0.82888 0.76563 0.89084 0.89241 1.22596 0.06108 0.06188 0.41402 1.17449 0.81400 0.73786 0.45444 0.87233 0.78636 0.85855 -0.03866 -0.03186 -0.04257 1.17432 0.81415 0.72620 0.63749 0.83860 0.89067 0.92225 0.06842 0.18530 0.23583 1.17431 0.81425 0.72506 0.61708 0.88867 0.84300 0.92219 0.15922 0.08546 0.22710 1.17437 0.81422 0.73307 0.61671 0.80314 0.89629 0.91732 0.07601 0.12927 0.23763 1.17426 0.81429 0.72360 0.70364 0.91349 0.91530 0.87566 0.24503 0.23737 0.14947 1.17426 0.81425 0.72603 0.70150 0.88826 0.91303 0.90597 0.17517 0.23560 0.21638 1.17427 0.81436 0.73258 0.69625 0.91333 0.84137 0.92786 0.19838 0.13281 0.21803 0.51512 0.25720 0.51531 0.28058 0.51615 0.26664 0.51631 0.25765 0.51385 0.30699 0.51738 0.26508 0.51189 0.26894 0.51027 0.27529 0.51235 0.26358 0.51199 0.28329 0.50903 0.25805 0.51029 0.28050 0.51410 0.25912 0.51286 0.26427 0.51009 0.30051 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 23 N C C C C C C C H H H H H H H H H H H H H H H -0.130976 0.415052 -0.493231 -0.456335 -0.398035 -0.752119 -0.750442 -0.649228 0.227679 0.204110 0.217212 0.226032 0.179158 0.217539 0.219172 0.214439 0.224073 0.204718 0.232917 0.209216 0.226777 0.222874 0.189399 0.00000 8.00308496e-03 -5.10970202e-02 2.94649485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0203 -0.1299 0.7489 0.7604 -50.6459 -50.3435 -53.4125 -0.2871 0.0220 0.3405 0.8214 1.1238 -1.9452 -0.2871 0.0220 0.3405 6.5433 2.3716 -6.6917 0.6031 2.1469 -3.3595 4.0920 -1.4641 -2.4139 -0.1687 -583.6489 -499.4142 -262.3523 -2.5958 -10.0703 9.5046 -10.3453 -0.0305 5.6639 -179.8846 -139.1169 -128.2491 -2.9929 -3.4002 -1.5036 0 -330.0148586 8.367E-9 4.057E-5 0.6106764,0.835513,-1.4461894,-0.2134863,0.0163688,0.2531214 C01 [X(C7H15N1)] 0.0080031 -0.051097 0.2946495 @ -0.000071985 -0.000043755 -0.000111594 0.000046266 -0.000091771 0.000098633 -0.000080276 -0.000009063 -0.000070469 0.000097403 0.000021239 -0.000022202 0.000054315 0.000021850 0.000114098 0.000012279 0.000035149 -0.000010397 -0.000015594 0.000007591 -0.000095402 -0.000025327 0.000060153 -0.000043018 0.000018628 0.000023455 0.000008377 0.000011519 -0.000014684 -0.000001657 -0.000037794 -0.000021609 -0.000027714 -0.000004646 -0.000037960 0.000001437 -0.000032732 0.000008541 -0.000007730 -0.000007508 0.000000184 0.000015849 -0.000009788 0.000013771 0.000002886 -0.000005261 -0.000033045 -0.000016080 0.000039484 0.000004210 0.000016346 -0.000023106 0.000023274 0.000026298 0.000016731 0.000025457 0.000025936 -0.000020255 -0.000002816 0.000025497 0.000003660 0.000014322 0.000017892 0.000005579 0.000010415 0.000013552 0.000028409 -0.000014910 0.000039461 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264792 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18904.inp" -scrdir="/scratch/" chk=000264792-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 000264792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 1 1 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 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| 0.000236 0.000068 0.069862 0.022618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.8185410372 110 252 110 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.503371 0.000000 2.346414 1.556116 0.000000 2.410786 2.477902 1.559102 0.000000 1.483519 2.412335 2.469669 1.558095 0.000000 2.559885 1.560459 2.562699 3.212710 3.110348 0.000000 2.504438 1.542532 2.566687 3.820873 3.763115 2.541669 0.000000 1.468403 2.552189 3.752015 3.763416 2.482175 3.098489 3.144105 0.000000 2.763285 2.178754 1.104610 2.200447 3.058592 3.478773 2.616759 4.166502 0.000000 3.320567 2.215756 1.104657 2.231493 3.363235 2.672894 3.046339 4.636668 1.788290 0.000000 3.222058 3.102139 2.216361 1.104485 2.204656 3.339033 4.540890 4.430939 3.044985 2.414692 0.000000 3.117168 3.348072 2.209081 1.103183 2.216953 4.274799 4.491659 4.475534 2.365662 2.851951 1.778198 0.000000 2.169903 2.929913 3.176912 2.210713 1.120056 3.061521 4.377598 2.696267 3.974950 3.853491 2.338127 2.997757 0.000000 2.131587 3.343124 3.299311 2.234120 1.106616 4.183545 4.512041 2.850589 3.623584 4.263198 2.923805 2.399107 1.789880 0.000000 2.865110 2.214534 3.530560 4.103466 3.636080 1.105836 2.813287 2.848143 4.345432 3.747282 4.278479 5.158968 3.453287 4.617778 0.000000 3.506484 2.204627 2.860809 3.795813 4.040691 1.105574 2.776017 4.130478 3.708654 2.554705 3.802686 4.802746 4.040416 5.128526 1.785423 0.000000 2.827973 2.218639 2.781630 2.911931 2.831279 1.105955 3.515182 3.401482 3.845279 2.840598 2.724897 4.013413 2.467843 3.915629 1.789877 1.788136 0.000000 2.873703 2.207139 3.538557 4.635574 4.273285 2.767846 1.106199 2.970429 3.688243 4.006545 5.308050 5.382281 4.728753 4.992897 2.584920 3.069991 3.806546 0.000000 2.672877 2.180897 2.821134 3.982586 3.923262 3.503326 1.104277 3.373197 2.447856 3.486081 4.881048 4.410850 4.743325 4.445010 3.802104 3.810256 4.366341 1.792757 0.000000 3.458915 2.190195 2.810381 4.282123 4.545908 2.827126 1.105653 4.189316 2.824956 2.896305 4.865433 4.935761 5.116573 5.373023 3.225506 2.609330 3.828158 1.783151 1.795941 0.000000 2.121071 2.786903 4.162149 4.521297 3.430679 3.372371 2.799661 1.104222 4.428268 4.993284 5.249695 5.216664 3.738967 3.813028 2.938911 4.252769 3.963115 2.314309 2.989742 3.848319 0.000000 2.109196 3.472332 4.443874 4.182937 2.737230 4.138993 4.044749 1.106040 4.733891 5.423582 4.901573 4.699216 2.983876 2.659806 3.924761 5.191043 4.304516 3.907874 4.040901 5.127966 1.781984 0.000000 2.179979 2.963067 4.211488 4.112421 2.818261 2.922678 3.735483 1.119357 4.845471 4.937662 4.529355 4.966837 2.567373 3.326381 2.445277 3.984958 3.030535 3.444245 4.213052 4.661224 1.801282 1.792738 0.000000 C7H15N 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 0 98.08160000000001 AuxInfo=1/0/N:6,7,8,4,3,5,2,1/E:(1,2)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3609203 2.1224228 1.5443952 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= 15091 LenC2= 3058 LenP2D= 11276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.796561762638 -329.863145077413 -0.066583314774 -330.010992206649 -0.147847129237 -330.012023550589 -0.001031343940 -330.014585670206 -0.002562119617 -330.014624468103 -0.000038797897 -330.014628689038 -0.000004220935 -330.014795279743 -0.000166590705 -330.014795478470 -0.000000198727 -330.014795474930 0.000000003541 -330.014795499505 -0.000000024575 -330.014795500229 -0.000000000724 -330.014795500304 -0.000000000075 -330.014795500308 -0.000000000004 -330.014795500 14 3.281912692571e+02 -1.605327478877e+03 5.273028730826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19680530. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19685158. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.47D-15 1.39D-09 XBig12= 6.90D+01 1.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.47D-15 1.39D-09 XBig12= 4.27D+00 2.92D-01. 69 vectors produced by pass 2 Test12= 3.47D-15 1.39D-09 XBig12= 4.76D-03 8.95D-03. 69 vectors produced by pass 3 Test12= 3.47D-15 1.39D-09 XBig12= 6.53D-07 9.61D-05. 26 vectors produced by pass 4 Test12= 3.47D-15 1.39D-09 XBig12= 1.49D-11 4.12D-07. 3 vectors produced by pass 5 Test12= 3.47D-15 1.39D-09 XBig12= 6.91D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 305 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.896 1.028 82.988 -0.045 0.203 72.296 126.764 2.107 127.106 -0.254 -0.637 117.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615S Mon Mar 5 23:33:48 2018 -13.97244 -9.92629 -9.90650 -9.90108 -9.88648 -9.88212 -9.87494 -9.87297 -0.83373 -0.70460 -0.68217 -0.61025 -0.59974 -0.58254 -0.51145 -0.46739 -0.41949 -0.41680 -0.39770 -0.37726 -0.36656 -0.34623 -0.34223 -0.32973 -0.32240 -0.30827 -0.29577 -0.29005 -0.28772 -0.27269 -0.26333 -0.14728 0.07078 0.08900 0.10512 0.10718 0.12087 0.12533 0.13428 0.13622 0.14268 0.14649 0.15371 0.16451 0.17758 0.18378 0.18486 0.19527 0.20600 0.22081 0.22741 0.23317 0.25634 0.25704 0.26988 0.28169 0.28762 0.30176 0.31019 0.32387 0.34331 0.35463 0.36034 0.37114 0.38878 0.40359 0.41238 0.42414 0.44176 0.45643 0.46384 0.47604 0.50845 0.53422 0.57629 0.63512 0.69707 0.76079 0.85011 0.88129 0.90404 0.91165 0.95186 0.96442 0.98432 1.01307 1.02683 1.04640 1.08801 1.09694 1.11988 1.13288 1.16268 1.18344 1.19677 1.21294 1.22294 1.23601 1.29535 1.31761 1.48111 1.54200 22.47444 22.58652 22.58878 22.63159 22.65396 22.67192 22.70099 31.56010 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 23 N C C C C C C C H H H H H H H H H H H H H H H -0.130820 0.415023 -0.493222 -0.456268 -0.398118 -0.752147 -0.750411 -0.649375 0.227657 0.204088 0.217194 0.226028 0.179148 0.217537 0.219183 0.214454 0.224077 0.204730 0.232908 0.209217 0.226799 0.222897 0.189419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.130820 0.415023 -0.061476 -0.013046 -0.001433 -0.094432 -0.103556 -0.010260 0.00000 1.96150170e-02 -5.06621503e-02 2.94182843e-01 8.48961894e+01 1.02813178e+00 8.29882760e+01 -4.46280093e-02 2.02893543e-01 7.22955426e+01 -23.4865 0.0007 0.0009 0.0010 5.4219 15.1199 91.4389 132.2241 196.0411 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 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|A|A|A 91.3032 132.1587 195.9900 227.1820 242.9586 250.3680 286.1853 322.1324 340.8720 414.6127 462.3559 560.2197 617.7711 697.8114 758.7842 839.4581 890.2413 906.0703 919.8723 935.7974 974.9276 1001.1236 1045.1071 1052.7959 1106.4830 1130.7096 1146.8699 1186.3892 1197.9842 1214.4608 1229.6255 1237.0469 1250.4784 1294.2439 1312.5819 1345.7107 1365.5395 1382.7551 1429.2429 1455.1081 1460.0733 1464.3479 1470.0437 1475.8939 1482.7254 1488.3844 1491.4756 1505.5897 2843.9475 2860.4616 2973.5094 2977.7832 3002.7211 3004.9568 3011.7802 3019.3018 3059.0292 3065.6274 3068.8609 3071.6970 3074.0389 3082.4754 3087.7783 1.7073 2.1727 1.1335 1.6115 1.0837 1.2337 2.3133 2.2488 2.3367 2.2364 2.7055 3.5232 3.9536 3.3868 1.4510 1.8155 1.7713 1.6931 1.9073 1.6847 1.3855 1.6907 2.6101 1.6718 1.2937 1.6554 1.6036 3.4989 1.8976 1.5566 1.7449 1.4323 2.4402 1.4046 1.6958 1.4877 1.2196 1.2169 1.1546 1.0664 1.0579 1.0568 1.0625 1.0591 1.0684 1.0637 1.0600 1.0856 1.0712 1.0582 1.0346 1.0356 1.0792 1.0650 1.0729 1.0654 1.1030 1.0993 1.0996 1.0990 1.0984 1.1040 1.1003 0.0084 0.0224 0.0257 0.0490 0.0377 0.0456 0.1116 0.1375 0.1600 0.2265 0.3408 0.6515 0.8890 0.9717 0.4922 0.7538 0.8271 0.8189 0.9509 0.8692 0.7759 0.9983 1.6797 1.0918 0.9332 1.2470 1.2427 2.9016 1.6045 1.3526 1.5544 1.2913 2.2482 1.3862 1.7213 1.5873 1.3399 1.3709 1.3896 1.3304 1.3287 1.3351 1.3528 1.3593 1.3839 1.3883 1.3892 1.4499 5.1046 5.1013 5.3896 5.4102 5.7329 5.6658 5.7340 5.7224 6.0815 6.0872 6.1013 6.1096 6.1156 6.1807 6.1812 0.1430 1.1565 0.9183 2.8666 0.1022 1.7975 0.1995 2.5879 0.6437 1.2651 6.5495 1.5192 1.6746 5.0227 0.0897 4.9991 2.3342 4.4916 3.0757 3.9259 1.1054 11.5004 3.8404 8.7907 7.6862 13.3181 0.9404 19.4469 29.6976 2.7134 13.1241 17.8670 10.9866 2.5292 16.4055 2.3054 30.9338 17.7008 3.6287 3.3450 2.0070 9.6874 6.4792 27.5335 2.6013 7.9781 0.1113 3.4502 67.8155 165.4590 29.5772 26.0373 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