Gaussian 09 GINC-KIMIK2068 CBGUSER 000295176 EM64L-G09RevD.01 16-Apr-2018 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 176.13049999999993 0 1 AuxInfo=1/0/N:14,11,10,13,9,8,7,6,4,5,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;s1s2s3;s3;s13;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27707.inp" -scrdir="/scratch/" chk=000295176.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 000295176 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 12 5 12 18 12 13 27 5 7 10 8 7 9 11 15 9 16 17 19 20 21 22 23 24 14 25 26 28 29 30 1.2192 1.4334 1.4252 1.0181 1.4049 1.4925 1.0141 1.4214 1.3985 1.497 1.4045 1.403 1.4012 1.4947 1.0889 1.394 1.0972 1.0887 1.0986 1.0986 1.0996 1.0977 1.098 1.0999 1.5196 1.1165 1.1165 1.101 1.101 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 5 5 12 12 12 13 5 5 7 2 2 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 4 19 19 20 6 6 6 22 22 23 1 1 2 3 3 3 14 14 25 13 13 13 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 18 18 13 27 27 7 10 10 4 8 8 9 11 11 6 15 15 9 16 16 8 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 14 25 26 25 26 26 28 29 30 29 30 30 125.173 115.6505 119.1765 124.9389 120.818 114.243 118.8919 121.9749 119.1332 118.4713 121.8367 119.692 119.1077 120.2819 120.6061 121.3884 119.3004 119.3112 120.3497 120.2396 119.4107 120.5702 120.1913 119.2385 111.6062 111.6057 111.9452 108.7901 106.302 106.2984 112.2357 112.2311 110.6379 106.9428 107.3248 107.1855 123.2256 124.1301 112.6442 115.0331 107.298 107.2983 109.6769 109.6774 107.5758 111.9568 111.9564 111.2068 105.0275 108.2035 108.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 18 5 5 18 18 13 13 27 27 12 12 12 27 27 27 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 16 16 3 3 3 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 14 14 14 4 8 4 8 1 3 1 3 1 2 1 2 14 25 26 14 25 26 2 8 2 8 6 15 6 15 19 20 21 19 20 21 9 16 9 16 4 15 4 15 8 17 8 17 22 23 24 22 23 24 6 17 6 17 28 29 30 28 29 30 28 29 30 -179.9956 0.0031 -0.0522 179.9466 -0.0701 179.9453 179.9883 0.0037 0.0074 179.9918 -179.9989 -0.0145 0.0011 122.3226 -122.3213 -179.9929 -57.6714 57.6847 179.9636 -0.0352 -0.0385 179.9628 -0.0476 179.9146 179.9544 -0.0834 -60.9684 61.0019 -179.9858 119.0296 -119.0002 0.0122 -179.956 0.0337 0.0428 -179.9675 0.1217 -179.8405 179.3724 -0.5898 -0.1135 179.8581 -179.3617 0.6099 32.9458 153.4237 -86.9052 -147.8148 -27.3369 92.3342 0.0324 -179.9395 -179.9573 0.0707 -58.8213 58.821 179.9994 -179.8536 -62.2113 58.9672 62.2119 179.8542 -58.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6159 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.95D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00507 0.00787 0.00806 0.00952 0.01250 0.01307 0.01358 0.01487 0.01550 0.01627 0.01747 0.01919 0.02063 0.02078 0.02094 0.02113 0.02126 0.03716 0.04968 0.05419 0.05509 0.05908 0.06968 0.07150 0.07219 0.07247 0.09507 0.13272 0.14433 0.14681 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16011 0.16097 0.16140 0.21326 0.22243 0.23210 0.23485 0.23995 0.24593 0.24908 0.24982 0.25741 0.28635 0.30410 0.31723 0.31918 0.32731 0.32987 0.33349 0.33575 0.33697 0.33733 0.33750 0.33833 0.33880 0.33920 0.33954 0.34252 0.34839 0.34953 0.36539 0.38575 0.40281 0.41301 0.43132 0.44360 0.44592 0.45091 0.45276 0.45800 0.46392 0.47561 0.56512 0.78405 RFO step: Lambda=-8.39801752D-07. 1 2 3 0.00191288 0.00000316 0.00000000 0.00000111 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A46 A47 A48 A49 A50 A51 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 2.39185 2.69116 2.67450 1.92899 2.64357 2.80269 1.93148 2.70647 2.66976 2.87457 2.68189 2.67868 2.67558 2.87134 2.07503 2.66433 2.06173 2.07318 2.09732 2.09730 2.08335 2.08812 2.08706 2.09377 2.90946 2.09805 2.09807 2.07931 2.07930 2.09124 2.23753 2.00046 2.04520 2.24409 2.05167 1.98742 2.07094 2.11400 2.09824 2.04741 2.14744 2.08834 2.04943 2.11395 2.11966 2.13931 2.06557 2.07830 2.09291 2.07473 2.11554 2.12543 2.08500 2.07275 1.95908 1.95951 1.93048 1.88125 1.86403 1.86432 1.94822 1.94396 1.94337 1.88288 1.87082 1.87083 2.15574 2.17790 1.94954 2.03882 1.88239 1.88249 1.89405 1.89406 1.86489 1.95349 1.95349 1.87850 1.87417 1.90166 1.90167 -3.14079 -0.00291 0.00146 3.13934 -0.00218 -3.13932 3.13874 0.00160 0.00119 3.13826 -3.13993 -0.00285 0.00059 2.13797 -2.13687 -3.14146 -1.00409 1.00426 3.13981 0.00180 0.00221 -3.13581 0.00241 -3.13838 3.14005 -0.00073 -1.06332 1.05925 3.13989 2.08232 -2.07830 0.00234 -3.13937 -0.00185 -0.00157 3.13595 -0.00661 3.13417 3.11682 -0.02558 0.00681 -3.13420 -3.11656 0.02561 0.57213 2.67799 -1.51797 -2.58836 -0.48250 1.60473 -0.00288 3.13815 -3.14030 0.00072 -1.05236 1.05268 -3.14143 3.09952 -1.07863 1.01045 1.07908 -3.09907 -1.00999 -0.00007 -0.00011 -0.00017 0.00001 0.00000 0.00011 0.00000 -0.00006 -0.00001 -0.00002 -0.00007 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00023 0.00012 0.00011 0.00004 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00009 -0.00017 0.00008 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00010 0.00011 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00011 -0.00013 0.00013 -0.00011 -0.00011 0.00014 -0.00012 0.00012 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00006 -0.00029 0.00007 -0.00003 -0.00012 0.00044 0.00002 0.00005 -0.00016 -0.00002 -0.00010 -0.00001 -0.00005 -0.00006 0.00006 0.00001 0.00001 0.00003 0.00003 0.00005 0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00015 -0.00016 0.00001 0.00001 0.00001 -0.00023 0.00038 -0.00015 0.00024 -0.00024 0.00000 0.00005 -0.00007 0.00002 0.00014 -0.00012 -0.00002 -0.00006 -0.00001 0.00006 0.00000 -0.00008 0.00007 -0.00005 0.00018 -0.00013 0.00007 0.00005 -0.00013 -0.00004 0.00001 -0.00014 -0.00007 0.00016 0.00010 -0.00017 -0.00020 0.00010 0.00015 0.00006 0.00009 -0.00030 0.00023 0.00007 -0.00011 -0.00001 -0.00011 0.00019 0.00018 -0.00017 0.00006 0.00005 0.00000 0.00005 -0.00008 -0.00009 0.00003 0.00020 -0.00039 -0.00022 0.00167 -0.00237 0.00211 -0.00193 -0.00166 0.00244 -0.00214 0.00196 -0.00027 -0.00010 -0.00036 0.00019 0.00036 0.00011 0.00009 -0.00007 0.00014 -0.00002 0.00005 0.00005 0.00000 -0.00001 0.00011 -0.00001 0.00003 0.00016 0.00005 0.00008 -0.00010 -0.00014 0.00007 0.00003 -0.00003 -0.00002 -0.00007 -0.00007 0.00002 -0.00001 0.00007 0.00004 0.00073 0.00067 0.00071 0.00069 0.00062 0.00066 -0.00005 -0.00002 -0.00001 0.00003 -0.00005 0.00009 0.00001 -0.00012 0.00002 -0.00005 -0.00012 0.00002 -0.00006 0.00001 0.00018 -0.00031 0.00006 0.00010 -0.00028 -0.00001 -0.00019 0.00018 -0.00001 0.00004 0.00002 0.00010 0.00002 -0.00006 -0.00004 0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00013 0.00013 0.00002 0.00003 -0.00004 -0.00027 -0.00015 0.00042 -0.00026 0.00019 0.00007 -0.00014 0.00010 0.00004 -0.00004 -0.00015 0.00019 0.00013 -0.00002 -0.00011 -0.00003 0.00008 -0.00005 0.00001 -0.00020 0.00019 -0.00016 -0.00001 0.00017 0.00005 -0.00001 0.00012 0.00008 -0.00017 -0.00008 0.00016 0.00018 -0.00005 -0.00017 -0.00005 -0.00009 0.00025 -0.00002 -0.00023 0.00015 0.00022 0.00024 -0.00033 -0.00032 0.00005 -0.00002 -0.00003 0.00000 -0.00015 0.00011 0.00010 0.00037 0.00006 0.00035 0.00004 0.00028 -0.00007 0.00029 -0.00006 -0.00024 0.00011 -0.00024 0.00011 0.00032 0.00016 0.00044 0.00032 0.00016 0.00044 -0.00032 -0.00002 -0.00025 0.00005 0.00006 -0.00004 -0.00001 -0.00011 -0.00031 -0.00017 -0.00020 -0.00023 -0.00009 -0.00013 0.00035 0.00026 0.00003 -0.00006 -0.00011 0.00000 -0.00006 0.00004 0.00011 0.00005 0.00007 0.00001 -0.00138 -0.00137 -0.00139 -0.00133 -0.00132 -0.00134 -0.00008 -0.00002 0.00001 0.00007 0.00012 -0.00011 0.00000 -0.00001 -0.00023 -0.00013 0.00028 0.00006 0.00016 -0.00005 -0.00011 -0.00024 0.00003 -0.00003 0.00016 0.00001 -0.00013 0.00002 -0.00004 -0.00006 0.00000 0.00006 -0.00004 0.00000 -0.00004 0.00006 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00004 -0.00003 -0.00049 0.00023 0.00027 -0.00002 -0.00005 0.00007 -0.00009 0.00003 0.00006 0.00010 -0.00027 0.00017 0.00008 -0.00003 -0.00005 -0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00006 -0.00008 0.00004 0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00005 0.00021 -0.00016 0.00004 0.00021 0.00013 -0.00014 -0.00014 -0.00012 0.00004 0.00003 0.00000 -0.00010 0.00003 0.00001 0.00040 0.00026 -0.00004 -0.00018 0.00195 -0.00244 0.00240 -0.00199 -0.00190 0.00255 -0.00238 0.00207 0.00005 0.00005 0.00009 0.00051 0.00052 0.00055 -0.00024 -0.00010 -0.00011 0.00003 0.00011 0.00001 -0.00001 -0.00012 -0.00020 -0.00017 -0.00017 -0.00007 -0.00004 -0.00004 0.00025 0.00012 0.00010 -0.00003 -0.00013 -0.00003 -0.00013 -0.00003 0.00014 0.00004 0.00014 0.00004 -0.00065 -0.00070 -0.00069 -0.00065 -0.00070 -0.00068 -0.00013 -0.00003 0.00001 0.00010 0.00006 -0.00002 0.00001 -0.00013 -0.00021 -0.00018 0.00016 0.00008 0.00011 2.39179 2.69105 2.67426 1.92902 2.64354 2.80286 1.93149 2.70634 2.66978 2.87453 2.68182 2.67869 2.67564 2.87130 2.07503 2.66429 2.06178 2.07318 2.09733 2.09730 2.08338 2.08813 2.08707 2.09381 2.90944 2.09803 2.09804 2.07934 2.07934 2.09120 2.23704 2.00069 2.04546 2.24407 2.05162 1.98749 2.07085 2.11403 2.09830 2.04750 2.14717 2.08851 2.04950 2.11392 2.11961 2.13928 2.06558 2.07832 2.09286 2.07471 2.11560 2.12534 2.08504 2.07280 1.95909 1.95950 1.93047 1.88127 1.86401 1.86434 1.94820 1.94394 1.94341 1.88286 1.87084 1.87082 2.15569 2.17811 1.94938 2.03886 1.88260 1.88262 1.89391 1.89392 1.86477 1.95353 1.95351 1.87850 1.87407 1.90169 1.90169 -3.14039 -0.00265 0.00142 3.13916 -0.00023 3.14143 3.14114 -0.00039 -0.00071 3.14082 3.14088 -0.00078 0.00064 2.13802 -2.13678 -3.14095 -1.00357 1.00482 3.13958 0.00170 0.00210 -3.13578 0.00252 -3.13837 3.14004 -0.00085 -1.06351 1.05907 3.13971 2.08226 -2.07834 0.00230 -3.13912 -0.00172 -0.00147 3.13593 -0.00674 3.13414 3.11669 -0.02561 0.00695 -3.13416 -3.11642 0.02565 0.57148 2.67729 -1.51865 -2.58901 -0.48319 1.60405 -0.00300 3.13811 -3.14030 0.00082 -1.05229 1.05266 -3.14142 3.09939 -1.07884 1.01026 1.07925 -3.09899 -1.00988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000050 0.007543 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.329334e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 12 5 12 18 12 13 27 5 7 10 8 7 9 11 15 9 16 17 19 20 21 22 23 24 14 25 26 28 29 30 1.2657 1.4241 1.4153 1.0208 1.3989 1.4831 1.0221 1.4322 1.4128 1.5212 1.4192 1.4175 1.4159 1.5194 1.0981 1.4099 1.091 1.0971 1.1099 1.1098 1.1025 1.105 1.1044 1.108 1.5396 1.1102 1.1102 1.1003 1.1003 1.1066 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A46 A47 A48 A49 A50 A51 5 5 12 12 12 13 5 5 7 2 2 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 4 19 19 20 6 6 6 22 22 23 1 1 2 3 3 3 14 14 25 13 13 13 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 18 18 13 27 27 7 10 10 4 8 8 9 11 11 6 15 15 9 16 16 8 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 14 25 26 25 26 26 28 29 30 29 30 30 128.2008 114.6181 117.1811 128.5769 117.552 113.871 118.6561 121.123 120.2205 117.3077 123.0391 119.6529 117.4235 121.1205 121.4476 122.5736 118.3487 119.0778 119.9147 118.8733 121.2116 121.7781 119.4619 118.76 112.2468 112.2717 110.6085 107.7877 106.801 106.8178 111.6245 111.3806 111.3468 107.8809 107.1903 107.1905 123.5149 124.7844 111.7002 116.8156 107.853 107.8585 108.5213 108.5217 106.8503 111.927 111.9265 107.63 107.382 108.9573 108.9579 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-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 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 12 12 18 18 5 5 18 18 13 13 27 27 12 12 12 27 27 27 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 16 16 3 3 3 25 25 25 26 26 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 13 13 13 13 13 13 13 13 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 14 14 4 8 4 8 1 3 1 3 1 2 1 2 14 25 26 14 25 26 2 8 2 8 6 15 6 15 19 20 21 19 20 21 9 16 9 16 4 15 4 15 8 17 8 17 22 23 24 22 23 24 6 17 6 17 28 29 30 28 29 30 28 29 -179.9539 -0.1665 0.0835 179.8709 -0.125 180.13 179.8368 0.0917 0.068 179.8092 180.0953 -0.1635 0.0339 122.4965 -122.4334 -179.9925 -57.53 57.5401 179.8979 0.103 0.1264 -179.6686 0.1378 -179.8157 179.9115 -0.0421 -60.9236 60.6904 179.9022 119.3084 -119.0776 0.1343 -179.8726 -0.1057 -0.0899 179.677 -0.3787 179.5745 178.5809 -1.4659 0.3904 -179.5766 -178.5655 1.4674 32.7804 153.4374 -86.9732 -148.3021 -27.6451 91.9443 -0.1648 179.8025 -179.926 0.0412 -60.2957 60.3139 -179.9907 177.5892 -61.8012 57.8942 61.8269 -177.5635 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,11,10,13,9,8,7,6,4,5,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;s1s2s3;s3;s13;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328448 0.000000 2.319939 2.355111 0.000000 4.330567 2.453010 4.792646 0.000000 2.922842 1.433365 3.726404 1.421359 0.000000 5.191490 4.249409 6.507726 2.442910 2.816317 0.000000 5.265665 3.728629 6.083121 1.398469 2.428323 1.402969 0.000000 2.775924 2.480157 4.379331 2.443501 1.404531 2.427630 2.792762 0.000000 4.101940 3.750717 5.767826 2.813119 2.427865 1.401185 2.417478 1.394002 0.000000 5.154490 2.897446 4.934580 1.497048 2.552450 3.800632 2.497067 3.829804 4.309768 0.000000 6.571367 5.744033 7.994181 3.807452 4.311004 1.494738 2.513459 3.798345 2.515993 5.007657 0.000000 1.219182 1.425176 1.404881 3.798101 2.537550 5.217488 4.962967 2.995357 4.388763 4.315702 6.686149 0.000000 2.951451 3.785762 1.492451 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3.238950 6.725768 6.044728 6.352824 5.389389 1.781088 1.780639 0.000000 3.808123 4.332393 2.107586 6.695233 5.683478 8.490511 8.017305 6.299476 7.697002 6.636276 9.996044 3.289685 1.110240 2.165417 8.836011 5.852843 8.304088 4.333688 6.380782 6.126450 7.692817 10.497782 10.324447 10.522137 0.000000 3.807000 4.330524 2.107663 6.692192 5.680712 8.487169 8.014311 6.297740 7.695158 6.634451 9.987070 3.289432 1.110249 2.165428 8.833520 5.853215 8.303548 4.331599 6.123716 6.380814 7.690977 10.580089 10.395201 10.335720 1.783229 0.000000 3.242440 2.429632 1.022096 4.600166 3.847386 6.698941 5.993027 4.841444 6.179088 4.343933 8.214884 2.079516 2.114529 3.470589 6.708325 4.768511 6.997854 2.087677 3.968920 3.969619 5.390353 8.642138 8.736186 8.660611 2.436088 2.436238 0.000000 2.599829 4.422342 2.883934 6.728102 5.398562 7.846323 7.807389 5.415941 6.732680 7.226076 9.241398 3.049822 2.201444 1.100323 8.806205 4.609581 7.035279 4.969195 6.922129 7.147500 8.318384 10.017217 9.415448 9.576946 3.098709 2.537747 3.824125 0.000000 2.601904 4.424483 2.884053 6.731451 5.401824 7.850318 7.810813 5.418364 6.735195 7.228024 9.251447 3.050431 2.201434 1.100318 8.809042 4.609548 7.036342 4.971264 7.149552 6.922899 8.320356 9.931126 9.338125 9.777138 2.537560 3.098704 3.824151 1.773354 0.000000 3.939327 5.520798 3.482447 7.940136 6.671190 9.266866 9.118181 6.837402 8.194640 8.239229 10.701230 4.143733 2.151073 1.106635 10.078098 6.064278 8.534709 5.878969 7.948390 7.948942 9.339287 11.398935 10.867807 11.129510 2.449887 2.449721 4.256246 1.796245 1.796248 0.000000 1.6670670 0.3040596 0.2588469 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6126 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.38D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.340296506715 -612.285413118098 0.054883388617 -612.582772682418 -0.297359564320 -612.584775477308 -0.002002794891 -612.655473842131 -0.070698364822 -612.703807080328 -0.048333238197 -612.704727231421 -0.000920151093 -612.704887612576 -0.000160381155 -612.704908697129 -0.000021084553 -612.704911252641 -0.000002555512 -612.705009357725 -0.000098105083 -612.705009617463 -0.000000259739 -612.705009564469 0.000000052995 -612.705009682815 -0.000000118346 -612.705009687457 -0.000000004642 -612.705009687678 -0.000000000220 -612.705009687750 -0.000000000072 -612.705009687750 0.000000000000 -612.705009688 18 6.101179218208e+02 -3.154132426531e+03 1.067794790159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81094792e-01 -1.59178033e+00 -2.52389375e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002577274 0.060729190 0.000031771 -0.002142998 0.005218925 0.000118955 0.003057348 0.010274543 0.000002156 0.000147490 -0.001867159 -0.000587291 0.012907635 -0.007241991 -0.000069842 -0.007965804 0.003514821 0.001930691 0.000471040 0.002905307 0.000215831 0.011035555 0.015944383 -0.000551665 -0.001403023 -0.000041607 0.000167880 0.000658050 -0.007713014 0.000105675 -0.010193723 0.003967064 -0.000292336 -0.001754687 -0.067537294 -0.000041702 -0.000171093 -0.014083689 -0.000012891 -0.005524754 0.013805552 0.000014388 -0.003851639 -0.003890084 0.000329726 -0.003094159 -0.005612395 0.000109520 -0.001432592 0.004824061 0.000339301 0.001758992 -0.001753161 0.000005761 0.004963150 -0.003541090 -0.004402057 0.004988730 -0.003608387 0.004369945 -0.002510247 0.000669973 0.000005612 -0.002981835 -0.003712842 0.001637224 0.000542928 0.004242131 0.001135491 -0.003587972 0.000919288 -0.004556881 -0.000156652 0.001770747 -0.003961624 -0.000145786 0.001765798 0.003961659 -0.003838829 -0.005667318 0.000009436 0.001914349 -0.000884535 -0.000948032 0.001915151 -0.000886871 0.000942426 0.008972647 -0.002510349 -0.000009128 0.067537294 0.010634833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.714123449654 -612.714143076069 -0.000019626415 -612.714142912802 0.000000163267 -612.714143140297 -0.000000227495 -612.714143153247 -0.000000012950 -612.714143156551 -0.000000003304 -612.714143156600 -0.000000000049 -612.714143156591 0.000000000010 -612.714143156609 -0.000000000018 -612.714143157 9 6.095891483124e+02 -3.134069686256e+03 1.058010337667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720722 -14.030223 -14.023111 -10.025308 -9.941280 -9.940630 -9.908686 -9.902822 -9.898594 -9.891403 -9.887603 -9.882881 -9.882646 -9.879972 -0.951733 -0.859768 -0.833072 -0.763105 -0.704145 -0.687832 -0.670681 -0.621230 -0.617008 -0.580446 -0.551541 -0.517682 -0.512343 -0.495181 -0.472775 -0.424849 -0.417529 -0.405030 -0.396447 -0.386963 -0.369602 -0.366553 -0.360181 -0.359878 -0.353926 -0.345780 -0.329839 -0.325801 -0.322750 -0.312840 -0.302674 -0.299022 -0.286388 -0.253030 -0.210034 -0.206528 -0.201389 -0.173137 -0.024148 -0.022807 0.024236 0.025470 0.075327 0.090162 0.102185 0.104078 0.109784 0.112512 0.122430 0.126823 0.141912 0.154403 0.161278 0.163872 0.166106 0.173152 0.176212 0.180696 0.185109 0.186618 0.187946 0.196518 0.218676 0.229393 0.233679 0.239420 0.241262 0.252450 0.265287 0.274096 0.277313 0.288773 0.290365 0.304740 0.309208 0.315884 0.326083 0.339225 0.342391 0.353788 0.357691 0.360656 0.365438 0.385755 0.394801 0.398249 0.402533 0.420798 0.423591 0.430659 0.441474 0.443753 0.449987 0.474989 0.492359 0.502650 0.525277 0.530038 0.552590 0.556520 0.563753 0.612825 0.641534 0.644136 0.646717 0.659735 0.679000 0.733480 0.759873 0.771170 0.789096 0.820673 0.845835 0.859819 0.872731 0.904010 0.913858 0.926009 0.951326 0.971606 1.001199 1.017753 1.036131 1.052422 1.054480 1.071469 1.077308 1.080440 1.107351 1.108664 1.110490 1.113897 1.122020 1.175753 1.213327 1.254140 1.280181 1.301334 1.336530 1.370233 1.410068 1.488274 1.492965 1.739156 22.313237 22.400522 22.514928 22.558358 22.602132 22.630974 22.634697 22.645511 22.684673 22.731819 22.809517 31.468344 31.526291 41.571038 29.117423 22.045073 22.046748 15.960637 15.960610 15.956487 15.955361 15.956047 15.956334 15.954285 15.954851 15.954058 15.956273 15.957260 2.337007 2.184678 1.910698 1.544675 1.503427 1.500734 1.544397 1.474584 1.573686 1.596579 1.427606 1.563104 1.568741 1.481176 1.311564 1.355236 0.998285 1.324207 1.390059 0.964229 1.332432 1.234354 1.213880 0.980263 1.755104 1.404985 1.512145 1.192708 1.239554 1.093432 1.168985 1.526048 1.413353 1.444073 1.506198 1.576780 2.399650 1.514514 1.684145 1.389824 1.280543 2.124332 1.191220 1.524776 1.154576 1.072004 1.269210 1.594779 1.261867 1.316567 0.960371 1.564228 1.174275 1.182253 1.098010 1.057359 1.327574 1.270719 1.314268 1.037969 0.913394 1.786457 1.526748 1.614368 1.330175 1.354428 1.143939 1.170106 1.324528 1.450541 1.273462 1.470164 1.491233 1.891751 1.317947 1.859993 1.490739 1.586317 1.765106 1.980742 1.880690 1.490621 1.929519 1.426041 2.339309 1.809779 1.986636 1.696251 2.047831 2.165821 1.757754 2.332754 2.120759 2.209206 1.625430 2.069749 2.962636 1.762347 2.026021 2.436750 2.371766 2.157161 2.386994 2.748038 2.800663 2.406180 2.355602 2.289325 2.378743 2.336379 2.669843 2.788952 2.598036 2.909551 2.841007 3.134274 2.930222 2.823957 3.098068 2.942718 2.901320 2.945759 2.804076 2.839615 2.563033 2.542784 2.610855 2.691911 2.685074 2.617214 2.695149 2.708167 2.813491 2.734018 2.951429 2.725173 2.754832 2.762870 2.894173 3.238725 3.132197 3.586844 3.408392 4.989557 57.410576 57.395710 57.407279 57.414811 57.407933 57.386899 57.387679 57.398055 57.388249 57.396668 57.383538 80.071716 80.072677 105.846176 6.095891483124D+02 PT1131.800S 2018-04-16T17:31:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266315 -0.522550 -0.428870 0.318103 0.276158 0.497370 -0.598102 -0.317264 -0.449313 -0.863738 -0.829861 0.312491 -0.331551 -0.645252 0.237534 0.308235 0.234587 0.300836 0.225917 0.225853 0.247138 0.220753 0.224621 0.231898 0.207967 0.207939 0.281204 0.244543 0.244575 0.205092 0.00000 -9.94063 -9.90869 -9.90282 -9.89859 -9.89140 -9.88760 -9.88288 -9.88265 -9.87997 -0.95173 -0.85977 -0.83307 -0.76310 -0.70414 -0.68783 -0.67068 -0.62123 -0.61701 -0.58045 -0.55154 -0.51768 -0.51234 -0.49518 -0.47278 -0.42485 -0.41753 -0.40503 -0.39645 -0.38696 -0.36960 -0.36655 -0.36018 -0.35988 -0.35393 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13248 0.85923 0.96872 0.86011 1.30581 1.01073 1.07691 0.44256 0.22421 0.41334 1.15909 0.83119 0.81591 0.75331 0.95967 0.97502 1.19522 0.14873 0.16218 0.50927 1.15911 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0.25630 0.50187 0.19431 0.50801 0.26853 0.50797 0.26832 0.51066 0.24240 0.51055 0.26946 0.51061 0.26573 0.50771 0.26080 0.51532 0.27330 0.51531 0.27331 0.50308 0.21692 0.50869 0.24778 0.50871 0.24788 0.51048 0.29084 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 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294124 -0.509597 -0.415793 0.287842 0.295519 0.467188 -0.567454 -0.336767 -0.411059 -0.856734 -0.816591 0.303687 -0.336377 -0.632358 0.228527 0.305355 0.227287 0.303821 0.223458 0.223712 0.246935 0.219992 0.223657 0.231487 0.211379 0.211377 0.280005 0.243529 0.243417 0.198679 0.00000 4.49482824e-01 -1.75921138e+00 -2.79226552e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1425 -4.4715 -0.0710 4.6157 -69.3372 -77.5489 -88.5458 -8.4268 0.1850 -0.0175 9.1401 0.9284 -10.0685 -8.4268 0.1850 -0.0175 28.6458 -16.0522 -1.7445 -8.2129 -18.8859 -1.2531 5.8680 -1.2121 0.4314 0.3410 -4233.3923 -884.5561 -118.1964 -43.5697 3.3030 -37.0191 2.4101 6.2717 -1.2707 -881.4284 -812.0547 -177.5656 -2.5897 -2.5686 1.1025 0 -612.7141432 3.828E-9 7.663E-5 6.7954053,0.6902455,-7.4856508,-6.2651499,0.1375108,-0.0129902 C01 [X(C11H16N2O1)] 0.4494828 -1.7592114 -0.0279227 @ -0.000089423 -0.000069160 0.000235828 0.000071582 0.000030685 0.000137663 -0.000100762 -0.000037100 0.000123271 0.000054147 -0.000002695 -0.000014495 -0.000055008 -0.000000308 0.000033344 -0.000012615 -0.000044451 0.000004990 -0.000012487 0.000018049 0.000022008 0.000036127 -0.000050708 -0.000015328 0.000043135 0.000036844 -0.000000587 0.000006056 0.000027423 0.000008568 0.000033294 -0.000016068 -0.000009024 -0.000094455 0.000081623 -0.000595601 0.000035347 -0.000020566 0.000046117 0.000054500 -0.000018719 -0.000014798 -0.000000519 -0.000009337 0.000000106 0.000035843 0.000018276 -0.000001105 0.000000238 0.000000717 -0.000000617 0.000005436 -0.000011055 0.000018484 0.000003715 -0.000003816 -0.000009646 0.000007084 0.000000879 0.000007805 -0.000017174 -0.000004404 0.000000308 0.000000219 -0.000015455 -0.000002031 0.000003270 0.000003783 0.000014137 -0.000007169 0.000010785 -0.000018812 0.000037375 0.000022929 -0.000037952 0.000013587 0.000018938 0.000029300 -0.000019793 0.000000152 0.000023741 -0.000007671 0.000015696 0.000002342 -0.000009068 0.000021127 0.000007697 -0.000014811 -0.000004063 0.000004289 176.13049999999993 AuxInfo=1/0/N:14,11,10,13,9,8,7,6,4,5,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;s1s2s3;s3;s13;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000295176 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,11,10,13,9,8,7,6,4,5,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;s1s2s3;s3;s13;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28246.inp" -scrdir="/scratch/" chk=000295176-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 000295176 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000596 0.000077 0.165730 0.031621 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.144874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.7560828285 172 400 172 52 52 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 30 30 30 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 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,11,10,13,9,8,7,6,4,5,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;s1s2s3;s3;s13;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362887 0.000000 2.362039 2.328969 0.000000 4.406094 2.439402 4.734995 0.000000 2.995523 1.424102 3.710164 1.432202 0.000000 5.353025 4.286552 6.555750 2.482253 2.863425 0.000000 5.373780 3.729613 6.057084 1.412778 2.446993 1.417498 0.000000 2.902602 2.499201 4.439870 2.465060 1.419194 2.468806 2.811847 0.000000 4.256798 3.773498 5.835796 2.830989 2.449018 1.415856 2.421286 1.409900 0.000000 5.191148 2.872025 4.800071 1.521157 2.572404 3.866225 2.544254 3.867653 4.351982 0.000000 6.766020 5.805582 8.070962 3.871382 4.382664 1.519447 2.558197 3.864192 2.560885 5.098879 0.000000 1.265710 1.415282 1.398915 3.798349 2.554202 5.307156 4.993303 3.074079 4.480905 4.267806 6.805667 0.000000 3.048174 3.772068 1.483122 6.200572 5.102280 7.900813 7.497112 5.642877 7.052698 6.271488 9.402196 2.596944 0.000000 2.844683 4.458237 2.574934 6.860771 5.573350 8.161172 8.019838 5.736573 7.101387 7.228512 9.599486 3.062854 1.539618 0.000000 6.412969 4.599353 6.895002 2.162152 3.436853 2.174380 1.098057 3.909875 3.418958 2.722160 2.757787 5.935151 8.362612 8.989463 0.000000 2.168403 2.732876 4.157135 3.447748 2.167895 3.459601 3.902808 1.091019 2.184572 4.737712 4.744218 2.762676 5.150505 4.988265 5.000805 0.000000 4.671098 4.657798 6.538300 3.928008 3.435551 2.176285 3.420874 2.163294 1.097082 5.449037 2.769403 5.145539 7.632888 7.473872 4.332898 2.503281 0.000000 3.242429 1.020779 2.430603 2.529954 2.069101 4.777008 3.936935 3.371237 4.518092 2.369773 6.269202 2.089233 3.905618 4.890280 4.620780 3.733286 5.485499 0.000000 5.181221 2.883338 4.513592 2.196366 2.919822 4.531573 3.287648 4.255377 4.888814 1.109851 5.786349 4.167158 5.936992 6.981828 3.493616 5.012785 5.966279 2.224217 0.000000 5.179340 2.882293 4.513469 2.196667 2.918666 4.530150 3.286569 4.251753 4.884746 1.109842 5.794435 4.165222 5.937733 6.981754 3.491898 5.007191 5.960384 2.225379 1.793349 0.000000 6.249092 3.959150 5.891442 2.170227 3.481105 4.044151 2.627092 4.635241 4.840366 1.102460 5.022497 5.362930 7.356830 8.330904 2.336767 5.598532 5.917796 3.464221 1.776099 1.776285 0.000000 7.493774 6.293502 8.601149 4.131255 4.903395 2.183389 2.739247 4.615011 3.424844 5.134922 1.104986 7.406332 9.983330 10.293868 2.539176 5.564631 3.749120 6.623914 5.926840 5.770278 4.851521 0.000000 6.942641 6.310667 8.485631 4.635058 4.901940 2.179913 3.436586 4.113128 2.719459 5.961044 1.104424 7.158677 9.739726 9.782106 3.763241 4.820474 2.511536 6.889833 6.679099 6.560481 5.974901 1.786099 0.000000 7.221695 6.279424 8.522705 4.355895 4.883691 2.182192 3.075112 4.375080 3.113165 5.517011 1.107975 7.269672 9.844719 10.034408 3.166089 5.218934 3.238950 6.725767 6.044728 6.352824 5.389389 1.781088 1.780638 0.000000 3.808123 4.332393 2.107585 6.695233 5.683477 8.490511 8.017305 6.299476 7.697002 6.636277 9.996044 3.289685 1.110241 2.165417 8.836011 5.852843 8.304088 4.333688 6.380782 6.126449 7.692816 10.497783 10.324447 10.522136 0.000000 3.806999 4.330524 2.107663 6.692193 5.680712 8.487169 8.014312 6.297741 7.695158 6.634451 9.987071 3.289432 1.110249 2.165427 8.833520 5.853215 8.303548 4.331599 6.123717 6.380813 7.690977 10.580089 10.395201 10.335720 1.783229 0.000000 3.242440 2.429632 1.022096 4.600166 3.847386 6.698941 5.993027 4.841444 6.179088 4.343933 8.214884 2.079516 2.114529 3.470588 6.708325 4.768511 6.997854 2.087677 3.968921 3.969618 5.390353 8.642139 8.736186 8.660611 2.436088 2.436238 0.000000 2.599829 4.422343 2.883934 6.728102 5.398563 7.846324 7.807389 5.415942 6.732680 7.226077 9.241399 3.049823 2.201445 1.100324 8.806206 4.609581 7.035280 4.969195 6.922130 7.147500 8.318384 10.017218 9.415448 9.576946 3.098709 2.537746 3.824125 0.000000 2.601903 4.424482 2.884052 6.731450 5.401824 7.850318 7.810812 5.418364 6.735194 7.228024 9.251446 3.050431 2.201434 1.100319 8.809042 4.609547 7.036342 4.971263 7.149552 6.922898 8.320355 9.931126 9.338124 9.777137 2.537560 3.098704 3.824151 1.773355 0.000000 3.939327 5.520797 3.482446 7.940136 6.671190 9.266865 9.118180 6.837403 8.194639 8.239229 10.701230 4.143733 2.151073 1.106635 10.078098 6.064277 8.534708 5.878969 7.948390 7.948941 9.339286 11.398935 10.867807 11.129509 2.449887 2.449720 4.256245 1.796245 1.796249 0.000000 C11H16N2O 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 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,11,10,13,9,8,7,6,4,5,12,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;;s4s6;s5;s6s8;s4;s6;s1s2s3;s3;s13;s7;s8;s9;s2;s10;s10;s10;s11;s11;s11;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6670672 0.3040596 0.2588469 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= 6786 NPrTT= 34272 LenC2= 6126 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.38D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -612.358540117326 -612.245446205948 0.113093911378 -612.581101031873 -0.335654825925 -612.616274794932 -0.035173763059 -612.686334336399 -0.070059541467 -612.712448893088 -0.026114556689 -612.713983978986 -0.001535085898 -612.714101461640 -0.000117482654 -612.714108055537 -0.000006593897 -612.714142194892 -0.000034139355 -612.714140700423 0.000001494469 -612.714142691228 -0.000001990805 -612.714142670354 0.000000020874 -612.714142713882 -0.000000043528 -612.714142716137 -0.000000002256 -612.714142716206 -0.000000000068 -612.714142716226 -0.000000000020 -612.714142716 17 6.095891540564e+02 -3.134069735343e+03 1.058010355742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282505. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.59D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.34D+01 2.33D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.50D-01 5.62D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 8.12D-05 1.00D-03. 51 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 9.73D-09 9.64D-06. 8 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 5.27D-13 7.37D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 3.53D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.813 8.745 143.487 -0.567 -0.018 75.245 332.308 15.153 286.543 -1.017 0.177 117.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.800S 2018-04-16T17:36:36.000+02:00 -18.72072 -14.03022 -14.02311 -10.02531 -9.94128 -9.94063 -9.90869 -9.90282 -9.89859 -9.89140 -9.88760 -9.88288 -9.88265 -9.87997 -0.95173 -0.85977 -0.83307 -0.76310 -0.70414 -0.68783 -0.67068 -0.62123 -0.61701 -0.58045 -0.55154 -0.51768 -0.51234 -0.49518 -0.47278 -0.42485 -0.41753 -0.40503 -0.39645 -0.38696 -0.36960 -0.36655 -0.36018 -0.35988 -0.35393 -0.34578 -0.32984 -0.32580 -0.32275 -0.31284 -0.30267 -0.29902 -0.28639 -0.25303 -0.21003 -0.20653 -0.20139 -0.17314 -0.02415 -0.02281 0.02424 0.02547 0.07533 0.09016 0.10219 0.10408 0.10978 0.11251 0.12243 0.12682 0.14191 0.15440 0.16128 0.16387 0.16611 0.17315 0.17621 0.18070 0.18511 0.18662 0.18795 0.19652 0.21868 0.22939 0.23368 0.23942 0.24126 0.25245 0.26529 0.27410 0.27731 0.28877 0.29036 0.30474 0.30921 0.31588 0.32608 0.33922 0.34239 0.35379 0.35769 0.36066 0.36544 0.38576 0.39480 0.39825 0.40253 0.42080 0.42359 0.43066 0.44147 0.44375 0.44999 0.47499 0.49236 0.50265 0.52528 0.53004 0.55259 0.55652 0.56375 0.61283 0.64153 0.64414 0.64672 0.65973 0.67900 0.73348 0.75987 0.77117 0.78910 0.82067 0.84584 0.85982 0.87273 0.90401 0.91386 0.92601 0.95133 0.97161 1.00120 1.01775 1.03613 1.05242 1.05448 1.07147 1.07731 1.08044 1.10735 1.10866 1.11049 1.11390 1.12202 1.17575 1.21333 1.25414 1.28018 1.30133 1.33653 1.37023 1.41007 1.48827 1.49296 1.73916 22.31324 22.40052 22.51493 22.55836 22.60213 22.63097 22.63470 22.64551 22.68467 22.73182 22.80952 31.46834 31.52629 41.57104 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 24 25 26 27 28 29 30 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294123 -0.509600 -0.415794 0.287844 0.295520 0.467188 -0.567455 -0.336765 -0.411058 -0.856736 -0.816592 0.303687 -0.336376 -0.632361 0.228527 0.305353 0.227286 0.303822 0.223459 0.223712 0.246936 0.219992 0.223657 0.231487 0.211379 0.211378 0.280004 0.243529 0.243418 0.198680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.294123 -0.205777 -0.135789 0.287844 0.295520 0.467188 -0.338928 -0.031411 -0.183772 -0.162630 -0.141455 0.303687 0.086381 0.053266 0.00000 4.47104382e-01 1.75983605e+00 2.67103286e-02 2.12812570e+02 8.74511964e+00 1.43487122e+02 -5.67340408e-01 -1.80173561e-02 7.52446841e+01 -112.0355 -28.6086 0.0005 0.0006 0.0006 5.0367 7.9947 16.5738 19.2286 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -112.0332 -28.5477 19.2155 44.2733 72.4298 98.2772 136.8971 187.5879 212.5140 218.1636 249.7710 273.5020 296.1833 322.8820 330.8961 390.5643 402.9931 443.4906 455.9089 528.9913 554.5709 559.1772 589.2579 695.2411 710.7682 730.4413 751.4379 789.7325 799.4178 845.5873 882.9638 890.1285 923.4968 974.8369 976.1602 982.6752 1013.1637 1041.4256 1046.7197 1088.4094 1111.5362 1138.9907 1142.2583 1170.7309 1225.6992 1244.3893 1290.0218 1290.9765 1299.6946 1344.9761 1365.8818 1392.8763 1395.9661 1404.6049 1415.3650 1453.0160 1461.9720 1472.3346 1472.6573 1474.3243 1481.7346 1487.3565 1500.4952 1516.3286 1531.1234 1596.2534 1630.7508 1658.3855 2946.2365 2948.2753 2969.2245 2986.4214 2999.8032 3012.6048 3048.7887 3078.8827 3084.1721 3099.5601 3108.9423 3124.5896 3133.1198 3192.8994 3524.0788 3542.0663 2.0497 1.0171 3.0527 3.8051 4.0135 3.8835 2.9695 1.9160 3.6619 1.3021 3.8290 1.0768 3.3404 5.2832 2.2514 1.8857 4.1108 3.0115 3.0553 5.2023 3.3091 2.9269 1.2921 11.7501 5.4297 3.6697 5.1283 4.2150 1.1162 1.3293 1.2996 4.5608 3.1166 1.5046 2.7165 1.3145 1.4998 1.5050 1.5462 3.0475 2.2111 2.0702 1.5055 1.5150 1.7348 2.4531 1.5400 1.0938 3.6592 1.3384 5.0453 1.2701 1.2247 1.2095 3.2309 1.6300 1.0406 1.0556 1.0565 1.0999 1.0451 1.1833 1.4000 2.4800 1.4988 5.3192 6.1560 4.1392 1.0401 1.0574 1.0387 1.1051 1.0411 1.0977 1.0949 1.0994 1.0941 1.0944 1.0910 1.0909 1.1013 1.0938 1.0761 1.0750 0.0152 0.0005 0.0007 0.0044 0.0124 0.0221 0.0328 0.0397 0.0974 0.0365 0.1407 0.0475 0.1726 0.3245 0.1452 0.1695 0.3933 0.3490 0.3742 0.8577 0.5996 0.5392 0.2643 3.3463 1.6162 1.1536 1.7061 1.5488 0.4203 0.5600 0.5970 2.1291 1.5661 0.8424 1.5251 0.7479 0.9071 0.9617 0.9981 2.1270 1.6096 1.5823 1.1574 1.2235 1.5356 2.2381 1.5100 1.0740 3.6418 1.4265 5.5458 1.4518 1.4061 1.4059 3.8134 2.0276 1.3104 1.3482 1.3500 1.4086 1.3520 1.5424 1.8571 3.3595 2.0702 7.9855 9.6454 6.7071 5.3194 5.4154 5.3954 5.8071 5.5196 5.8699 5.9963 6.1404 6.1318 6.1947 6.2130 6.2751 6.3696 6.5701 7.8742 7.9464 0.5191 0.5193 3.0716 1.6450 7.1863 1.3542 0.6627 4.2806 3.9297 0.9606 2.5090 0.0210 1.3602 10.9909 1.2680 3.6952 3.8183 8.1284 1.0632 1.8334 22.2704 34.1532 136.1881 13.9551 0.3192 2.6204 3.1515 0.7465 1.9492 50.1884 0.5269 2.0233 1.8926 5.3099 0.6260 5.0688 4.5529 2.5418 24.0055 23.7462 3.1381 38.3479 6.0916 11.3878 157.1708 228.6204 7.0779 0.2101 80.4683 191.4450 104.4343 22.5090 9.2487 35.1428 4.1624 150.6750 10.2005 36.4248 14.4810 14.2097 13.7327 51.8690 9.9333 453.6440 164.1305 34.4750 7.8661 141.7908 36.1605 104.6188 53.6812 42.7142 50.0460 27.3876 26.4558 18.5779 16.8015 38.0676 29.0331 19.2998 25.1885 6.8040 12.9155 13.7857 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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