Gaussian 09 GINC-KIMIK2065 CBGUSER 000035050 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 293.0235699999999 0 1 AuxInfo=1/0/N:12,13,7,8,14,11,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28INNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s5s6;s7;s8;s1s11;s7;s7;s8;s8;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10308.inp" -scrdir="/scratch/" chk=000035050.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035050 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 28 127 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 12 12 12 13 13 13 14 14 14 7 9 19 8 10 20 9 10 10 11 9 11 12 15 16 13 17 18 14 21 22 23 24 25 26 27 28 2.1339 1.4423 1.3865 1.0138 1.4294 1.4119 1.0136 1.3545 1.3427 1.3427 1.3429 1.3543 1.3427 1.5167 1.096 1.0961 1.5167 1.0961 1.0961 1.4908 1.0953 1.0952 1.0944 1.0953 1.0953 1.0945 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 9 10 9 2 2 2 12 12 15 3 3 3 13 13 17 2 2 4 3 3 4 5 5 6 7 7 7 21 21 22 8 8 8 24 24 25 1 1 1 11 11 27 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 19 19 10 20 20 10 11 11 12 15 16 15 16 16 13 17 18 17 18 18 4 6 6 4 5 5 6 14 14 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 123.7561 119.5652 116.6787 122.8442 120.6864 116.4692 114.3316 113.3624 114.3424 110.1419 110.1589 110.1929 109.1788 109.0708 108.0554 110.1384 110.4539 110.4027 108.8703 108.9818 107.9398 117.6549 117.6473 124.6977 116.6853 116.6752 126.6394 126.6265 116.6769 116.6965 111.0544 111.0561 110.4397 107.7734 108.1978 108.2034 111.0768 111.077 110.4327 107.776 108.1834 108.1771 110.7876 109.8834 109.8826 109.768 109.7597 106.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 19 19 19 7 7 19 19 10 10 10 20 20 20 8 8 20 20 10 10 9 9 11 11 10 10 11 11 9 9 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 11 11 9 9 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 15 16 12 15 16 4 6 4 6 13 17 18 13 17 18 4 5 4 5 2 6 3 5 3 4 6 14 2 4 5 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 179.0988 -60.4103 58.7205 -0.9952 119.4956 -121.3736 -179.9013 0.0031 0.1902 -179.9053 179.1021 58.808 -60.4979 -1.0704 -121.3644 119.3296 179.9109 -0.0014 0.0765 -179.8357 179.9219 0.0248 -179.9263 -0.024 179.9144 0.0121 0.0009 -179.9236 -179.9112 -0.0142 0.0003 179.9247 -59.9233 59.9904 -179.9624 178.9978 -61.0885 58.9587 61.1288 -178.9575 -58.9103 -59.9459 59.9999 -179.9769 61.2986 -178.7556 -58.7324 178.8019 -61.2523 58.7709 89.9281 -31.6056 -148.5447 -90.004 148.4623 31.5232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6216 NPrTT= 30949 LenC2= 5722 LenP2D= 18934. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.47D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00545 0.00888 0.00906 0.01260 0.01373 0.01409 0.01534 0.01866 0.01926 0.02109 0.02316 0.02414 0.02449 0.03993 0.04537 0.04586 0.04852 0.05562 0.05572 0.05576 0.05666 0.05753 0.05753 0.07526 0.09084 0.09305 0.11742 0.12682 0.12702 0.15467 0.15988 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16086 0.16185 0.21293 0.21871 0.21980 0.22005 0.22184 0.24768 0.24937 0.24999 0.25002 0.25354 0.26740 0.30685 0.31387 0.33501 0.34102 0.34113 0.34117 0.34135 0.34142 0.34197 0.34206 0.34212 0.34220 0.34295 0.34309 0.35333 0.39193 0.40434 0.43902 0.45372 0.45415 0.47621 0.50477 0.51532 0.54977 0.56227 0.56837 0.58034 RFO step: Lambda=-4.28235743D-07. 1 2 3 0.00279141 0.00000457 0.00000000 0.00000289 0.00000137 0.00000137 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 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 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 4.21807 2.78501 2.58330 1.92979 2.78524 2.58307 1.92980 2.59445 2.59482 2.61900 2.57864 2.61902 2.57865 2.90523 2.09091 2.09008 2.90523 2.09028 2.09062 2.83504 2.08940 2.08972 2.08509 2.08946 2.08960 2.08508 2.07326 2.07327 2.16347 2.09275 2.02682 2.16352 2.09242 2.02696 2.00180 1.99277 1.99293 1.92180 1.91046 1.90784 1.93159 1.93412 1.85684 1.92148 1.90889 1.90951 1.93219 1.93364 1.85694 2.04507 2.05248 2.18563 2.04500 2.05247 2.18572 2.20736 2.03789 2.03787 1.94236 1.94332 1.92045 1.89358 1.88103 1.88092 1.94266 1.94276 1.92045 1.89371 1.88153 1.88056 1.93406 1.81677 1.81677 1.95199 1.95195 1.98247 3.10372 -1.05230 0.97512 -0.01860 2.10856 -2.14720 -3.12662 0.01386 -0.00363 3.13684 -3.13615 1.02035 -1.00725 -0.02134 -2.14803 2.10755 3.12340 -0.01777 0.00768 -3.13349 -3.13420 0.00860 3.13274 -0.00931 3.13889 -0.00224 0.01686 -3.13720 -3.13682 0.00356 -0.01747 3.13660 -1.05881 1.05624 3.14054 3.10980 -1.05834 1.02597 1.05414 -3.11400 -1.02969 -1.05709 1.05794 3.14144 1.05570 -3.11245 -1.02895 3.11157 -1.05658 1.02692 1.57635 -0.44227 -2.68825 -1.57648 2.68809 0.44211 -0.00005 -0.00003 -0.00003 0.00003 -0.00007 0.00006 0.00003 0.00004 -0.00010 -0.00008 0.00012 -0.00008 0.00007 0.00008 0.00004 0.00002 0.00011 0.00004 0.00002 0.00000 0.00005 0.00007 0.00004 0.00007 0.00006 0.00004 0.00005 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00012 0.00007 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00008 -0.00008 -0.00008 0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00004 0.00004 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00031 -0.00009 -0.00003 0.00000 -0.00013 -0.00006 -0.00002 -0.00009 -0.00026 -0.00030 0.00001 -0.00019 -0.00001 0.00011 0.00002 0.00001 0.00013 0.00003 0.00003 0.00002 0.00005 0.00005 -0.00002 0.00006 0.00006 -0.00001 0.00009 0.00008 -0.00005 0.00010 -0.00005 -0.00015 0.00028 -0.00013 0.00002 0.00003 0.00008 -0.00002 0.00011 0.00008 -0.00010 -0.00009 0.00003 -0.00003 0.00014 0.00014 -0.00014 -0.00012 0.00001 0.00008 -0.00002 -0.00005 0.00004 -0.00013 0.00009 -0.00015 0.00009 0.00007 0.00008 0.00010 0.00001 -0.00012 -0.00003 -0.00005 0.00009 0.00010 0.00003 -0.00013 -0.00006 -0.00005 -0.00009 0.00029 0.00029 -0.00001 -0.00003 -0.00043 -0.00037 -0.00044 -0.00029 -0.00026 -0.00032 -0.00018 0.00003 0.00008 -0.00008 -0.00003 0.00023 0.00033 0.00015 0.00010 0.00020 0.00003 -0.00001 -0.00010 0.00012 0.00002 0.00005 0.00000 -0.00009 0.00001 0.00006 -0.00004 0.00006 -0.00002 -0.00003 0.00002 -0.00006 0.00003 0.00000 -0.00003 -0.00002 -0.00006 -0.00009 -0.00008 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00009 0.00006 0.00008 -0.00005 -0.00008 -0.00006 0.00005 -0.00025 0.00033 -0.00003 -0.00033 0.00025 0.00006 -0.00010 0.00003 0.00004 -0.00017 0.00038 0.00004 0.00003 -0.00019 -0.00007 0.00015 -0.00012 0.00010 0.00011 0.00008 0.00000 0.00018 0.00005 0.00000 -0.00021 0.00009 0.00013 0.00010 0.00012 0.00011 0.00011 0.00005 0.00005 -0.00001 0.00003 -0.00003 0.00003 0.00002 -0.00006 0.00047 0.00029 0.00008 0.00011 0.00014 -0.00008 -0.00015 -0.00003 0.00001 0.00014 0.00003 -0.00005 -0.00013 -0.00001 0.00002 0.00001 0.00023 -0.00024 0.00006 0.00038 -0.00043 -0.00018 0.00014 0.00005 -0.00002 0.00008 -0.00001 -0.00009 0.00007 -0.00003 0.00001 0.00001 0.00004 -0.00010 0.00000 0.00004 -0.00032 -0.00001 0.00000 0.00020 0.00019 -0.00011 -0.00348 -0.00351 -0.00346 -0.00266 -0.00268 -0.00264 0.00085 0.00022 0.00005 -0.00058 0.00223 0.00228 0.00227 0.00116 0.00121 0.00120 -0.00130 -0.00007 -0.00027 0.00096 -0.00012 0.00056 0.00055 -0.00078 -0.00078 0.00056 -0.00008 0.00048 0.00054 -0.00015 -0.00011 -0.00067 -0.00015 -0.00023 -0.00022 -0.00030 -0.00038 -0.00037 -0.00021 -0.00028 -0.00028 0.00019 0.00008 0.00016 0.00023 0.00012 0.00020 0.00017 0.00006 0.00014 -0.00031 -0.00021 -0.00039 0.00019 0.00029 0.00011 -0.00025 -0.00019 0.00000 0.00004 -0.00031 0.00032 0.00002 -0.00006 -0.00045 -0.00037 0.00017 -0.00032 0.00009 0.00021 0.00010 0.00001 0.00031 0.00008 0.00003 -0.00019 0.00014 0.00018 0.00008 0.00018 0.00016 0.00010 0.00013 0.00013 -0.00006 0.00013 -0.00009 -0.00013 0.00029 -0.00019 0.00049 0.00031 0.00016 0.00008 0.00025 0.00000 -0.00025 -0.00012 0.00004 0.00010 0.00017 0.00009 -0.00027 -0.00013 0.00003 0.00008 0.00021 -0.00029 0.00010 0.00025 -0.00035 -0.00033 0.00022 0.00011 0.00006 0.00018 0.00000 -0.00021 0.00004 -0.00007 0.00011 0.00011 0.00007 -0.00023 -0.00005 -0.00002 -0.00042 0.00027 0.00029 0.00020 0.00017 -0.00053 -0.00385 -0.00395 -0.00375 -0.00291 -0.00301 -0.00281 0.00088 0.00029 -0.00003 -0.00061 0.00246 0.00261 0.00242 0.00126 0.00142 0.00123 -0.00130 -0.00017 -0.00015 0.00098 -0.00007 0.00056 0.00045 -0.00077 -0.00071 0.00052 -0.00001 0.00046 0.00051 -0.00012 -0.00017 -0.00064 -0.00016 -0.00026 -0.00024 -0.00036 -0.00047 -0.00045 -0.00018 -0.00029 -0.00027 0.00022 0.00008 0.00018 0.00033 0.00019 0.00028 0.00012 -0.00002 0.00008 -0.00026 -0.00047 -0.00006 0.00016 -0.00004 0.00036 4.21782 2.78482 2.58331 1.92982 2.78493 2.58339 1.92982 2.59438 2.59437 2.61864 2.57880 2.61870 2.57873 2.90544 2.09101 2.09009 2.90553 2.09036 2.09064 2.83485 2.08954 2.08990 2.08518 2.08964 2.08976 2.08517 2.07340 2.07340 2.16341 2.09288 2.02673 2.16339 2.09271 2.02676 2.00229 1.99308 1.99309 1.92188 1.91072 1.90784 1.93134 1.93400 1.85688 1.92158 1.90906 1.90960 1.93193 1.93352 1.85698 2.04515 2.05269 2.18534 2.04509 2.05272 2.18537 2.20703 2.03812 2.03798 1.94242 1.94350 1.92044 1.89337 1.88107 1.88084 1.94277 1.94287 1.92053 1.89348 1.88147 1.88054 1.93365 1.81705 1.81706 1.95219 1.95212 1.98194 3.09987 -1.05625 0.97136 -0.02151 2.10556 -2.15002 -3.12574 0.01415 -0.00366 3.13623 -3.13369 1.02296 -1.00483 -0.02008 -2.14662 2.10878 3.12210 -0.01794 0.00753 -3.13251 -3.13427 0.00916 3.13319 -0.01008 3.13818 -0.00172 0.01685 -3.13674 -3.13631 0.00344 -0.01764 3.13595 -1.05897 1.05597 3.14030 3.10943 -1.05881 1.02552 1.05396 -3.11429 -1.02996 -1.05687 1.05802 -3.14157 1.05603 -3.11227 -1.02867 3.11169 -1.05660 1.02699 1.57609 -0.44274 -2.68831 -1.57632 2.68804 0.44248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000038 0.009530 0.002791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.730209e-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 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 11 12 12 12 13 13 13 14 14 14 7 9 19 8 10 20 9 10 10 11 9 11 12 15 16 13 17 18 14 21 22 23 24 25 26 27 28 2.2321 1.4738 1.367 1.0212 1.4739 1.3669 1.0212 1.3729 1.3731 1.3859 1.3646 1.3859 1.3646 1.5374 1.1065 1.106 1.5374 1.1061 1.1063 1.5002 1.1057 1.1058 1.1034 1.1057 1.1058 1.1034 1.0971 1.0971 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 9 8 8 10 9 10 9 2 2 2 12 12 15 3 3 3 13 13 17 2 2 4 3 3 4 5 5 6 7 7 7 21 21 22 8 8 8 24 24 25 1 1 1 11 11 27 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 19 19 10 20 20 10 11 11 12 15 16 15 16 16 13 17 18 17 18 18 4 6 6 4 5 5 6 14 14 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 123.9576 119.9058 116.128 123.9607 119.8869 116.136 114.6948 114.1773 114.1865 110.1108 109.4615 109.3114 110.6717 110.8169 106.3889 110.0925 109.3713 109.4071 110.7066 110.7895 106.395 117.1738 117.5986 125.2276 117.1698 117.5977 125.2325 126.4724 116.7627 116.7614 111.2889 111.3443 110.0334 108.4942 107.7751 107.7687 111.3063 111.3119 110.0338 108.5017 107.8035 107.748 110.8136 104.0934 104.093 111.8406 111.8386 113.5874 -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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 19 19 19 7 7 19 19 10 10 10 20 20 20 8 8 20 20 10 10 9 9 11 11 10 10 11 11 9 9 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 5 5 5 6 6 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 9 9 10 10 10 10 11 11 9 9 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 12 15 16 12 15 16 4 6 4 6 13 17 18 13 17 18 4 5 4 5 2 6 3 5 3 4 6 14 2 4 5 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 177.8303 -60.2924 55.87 -1.0655 120.8118 -123.0257 -179.142 0.7941 -0.2082 179.7279 -179.6879 58.4619 -57.7112 -1.2229 -123.0732 120.7538 178.9576 -1.0183 0.4401 -179.5358 -179.5765 0.4928 179.4926 -0.5335 179.8453 -0.1285 0.9663 -179.7485 -179.7265 0.2039 -1.0009 179.7138 -60.6655 60.5178 179.9398 178.1782 -60.6385 58.7835 60.3978 -178.4189 -58.9969 -60.567 60.6156 -180.0086 60.4869 -178.3304 -58.9546 178.2797 -60.5377 58.8382 90.3182 -25.3402 -154.0252 -90.3255 154.0161 -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 0 0 0 0 0 293.0235699999999 AuxInfo=1/0/N:12,13,7,8,14,11,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28INNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s5s6;s7;s8;s1s11;s7;s7;s8;s8;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.783713 0.000000 5.782417 4.689863 0.000000 5.316249 2.345294 2.344998 0.000000 3.679924 4.093115 2.344926 2.399498 0.000000 3.680890 2.345045 4.092833 2.399463 2.399532 0.000000 5.945512 1.442297 6.017336 3.699734 5.039256 2.816361 0.000000 5.919855 5.997262 1.429409 3.680721 2.789964 5.013979 7.255242 0.000000 4.791646 1.386490 3.557252 1.354512 2.706626 1.354330 2.494976 4.761041 0.000000 4.774496 3.538192 1.411914 1.342680 1.342746 2.680920 4.761118 2.495171 2.266305 0.000000 3.005597 3.538110 3.538087 2.681068 1.342922 1.342694 4.157531 4.131391 2.266302 2.244218 0.000000 7.379230 2.426330 7.093286 4.751721 6.423923 4.305210 1.516686 8.420379 3.757517 5.963716 5.637743 0.000000 7.362949 7.086264 2.415906 4.743723 4.282402 6.406559 8.431034 1.516747 5.971967 3.767891 5.615935 9.468044 0.000000 2.133855 4.758213 4.758030 4.171818 2.413168 2.413230 5.050347 5.024277 3.632011 3.612915 1.490751 6.566877 6.540628 0.000000 5.971257 2.090708 6.291454 4.069030 5.094285 2.816976 1.096027 7.449635 2.815395 4.987725 4.100551 2.143319 8.685757 4.814774 0.000000 5.317980 2.091210 6.281353 4.062248 5.076018 2.795641 1.096133 7.436231 2.805241 4.975668 4.078376 2.142016 8.679511 4.787875 1.774118 0.000000 5.913426 6.260625 2.083224 4.043299 2.766291 5.048286 7.436439 1.096146 4.975494 2.801289 4.048903 8.670701 2.139509 4.758098 7.470165 7.660745 0.000000 5.306463 6.266694 2.082589 4.048368 2.787724 5.064036 7.444526 1.096140 4.985038 2.811546 4.069519 8.670945 2.140935 4.782298 7.689364 7.464683 1.772919 0.000000 6.642169 1.013769 4.740518 2.487777 4.637639 3.245720 2.133271 6.133221 2.052378 3.816896 4.316680 2.523768 7.046405 5.636805 2.848321 2.857768 6.491693 6.494244 0.000000 6.638160 4.736797 1.013557 2.483924 3.244001 4.634310 6.146548 2.132897 3.827354 2.072798 4.314328 7.045078 2.529991 5.634751 6.511857 6.505207 2.859021 2.848829 4.568870 0.000000 7.622007 2.698886 7.141330 4.856160 6.686235 4.726367 2.166506 8.497757 4.026134 6.109681 6.013745 1.095338 9.461754 7.027051 3.063765 2.498173 8.880325 8.698722 2.546631 7.003398 0.000000 8.091411 2.699369 7.151916 4.863325 6.701710 4.740217 2.166421 8.511263 4.034501 6.121126 6.030209 1.095198 9.469284 7.046701 2.499435 3.062752 8.718694 8.893578 2.536823 7.011224 1.769632 0.000000 7.738655 3.376491 8.065852 5.721704 7.196988 4.933805 2.158059 9.355425 4.618638 6.872163 6.274948 1.094355 10.461538 7.020483 2.476111 2.474211 9.559345 9.561174 3.601083 8.076052 1.773719 1.773668 0.000000 8.066558 7.143917 2.691645 4.855353 4.709848 6.677338 8.517579 2.166790 6.124263 4.042206 5.999416 9.470812 1.095272 7.008451 8.722541 8.898000 2.496612 3.062211 7.014252 2.555286 9.507204 9.345403 10.487196 0.000000 7.634964 7.151016 2.692056 4.861129 4.723739 6.690939 8.526507 2.166778 6.133722 4.050672 6.014837 9.472920 1.095254 7.026289 8.912506 8.731986 3.061166 2.497981 7.018331 2.544680 9.339973 9.510292 10.490795 1.769653 0.000000 7.709006 8.053498 3.364880 5.709525 4.902694 7.171264 9.360608 2.158117 6.875875 4.623022 6.243611 10.457594 1.094477 6.982033 9.570381 9.561911 2.470033 2.471977 8.073545 3.606816 10.474498 10.484072 11.428426 1.773602 1.773517 0.000000 2.710198 5.571089 4.774189 4.658408 2.543322 3.268943 5.975325 4.762331 4.354413 3.850996 2.128043 7.486974 6.244894 1.095946 5.670621 5.811202 4.297942 4.540790 6.388791 5.724324 7.975454 7.875334 7.974610 6.704635 6.863749 6.548707 0.000000 2.710177 4.773981 5.571210 4.658430 3.269165 2.543053 4.786393 5.949575 3.864873 4.333095 2.127928 6.276830 7.458948 1.095931 4.353972 4.540393 5.616170 5.806282 5.725105 6.387034 6.871450 6.751185 6.593785 7.833977 7.972635 7.934481 1.758222 0.000000 0.3699784 0.2812807 0.1666586 -10.00416 -10.00145 -9.98034 -9.93350 -9.92871 -9.92329 -9.89416 -9.89062 -0.96355 -0.88517 -0.86084 -0.82164 -0.80630 -0.70969 -0.70011 -0.68683 -0.62127 -0.60623 -0.57120 -0.56779 -0.56660 -0.50759 -0.49378 -0.45707 -0.43502 -0.43009 -0.42294 -0.41577 -0.40718 -0.38516 -0.36855 -0.35480 -0.34981 -0.34225 -0.34214 -0.33284 -0.32764 -0.32005 -0.30455 -0.29853 -0.28321 -0.22355 -0.22032 -0.21211 -0.20983 -0.20367 -0.19736 -0.08319 -0.03181 -0.02647 0.04591 0.04621 0.05897 0.07437 0.07980 0.09038 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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 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 -14.02137 -14.01479 -13.99384 -13.99234 -13.99193 -10.00416 -10.00145 -9.98034 -9.93350 -9.92871 -9.92329 -9.89416 -9.89062 -0.96355 -0.88517 -0.86084 -0.82164 -0.80630 -0.70969 -0.70011 -0.68683 -0.62127 -0.60623 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2.810096 4.097657 8.728968 2.189705 4.818392 7.731759 7.482259 1.771508 0.000000 6.740048 1.021199 4.714794 2.462648 4.657265 3.262978 2.171533 6.158059 2.034981 3.823436 4.342698 2.572937 7.059569 5.676740 2.889268 2.897684 6.517433 6.504546 0.000000 6.740143 4.714847 1.021205 2.462701 3.262921 4.657002 6.157973 2.171447 3.823286 2.034960 4.342546 7.059632 2.572345 5.676660 6.522662 6.499198 2.898617 2.888191 4.531469 0.000000 7.712417 2.749603 7.169672 4.887533 6.748886 4.764361 2.195530 8.574866 4.051662 6.172201 6.068757 1.105664 9.526059 7.089961 3.113060 2.552559 8.959929 8.754237 2.607636 7.020607 0.000000 8.224105 2.749351 7.192065 4.907179 6.781382 4.792104 2.196355 8.605521 4.070630 6.197825 6.104805 1.105832 9.552213 7.131441 2.553045 3.114655 8.815779 8.968126 2.595084 7.038855 1.794727 0.000000 7.841686 3.424258 8.099078 5.762213 7.264485 4.969531 2.177892 9.443164 4.648181 6.945856 6.332553 1.103385 10.541081 7.087831 2.520197 2.523530 9.647581 9.625091 3.657608 8.098677 1.784607 1.784669 0.000000 8.221329 7.184639 2.748832 4.902065 4.776555 6.765787 8.594879 2.195771 6.187779 4.062187 6.087190 9.549354 1.105696 7.110262 8.801496 8.953302 2.551791 3.114177 7.035364 2.606725 9.583130 9.435703 10.575833 0.000000 7.755574 7.176901 2.749330 4.892557 4.780174 6.764416 8.585503 2.195894 6.181978 4.059895 6.086948 9.528789 1.105766 7.112391 8.975040 8.768911 3.113395 2.553574 7.023582 2.594402 9.388988 9.580478 10.555691 1.794785 0.000000 7.855401 8.099299 3.424161 5.762406 4.969972 7.264812 9.443423 2.177888 6.946041 4.648328 6.333165 10.541067 1.103375 7.088847 9.655493 9.618106 2.521641 2.522250 8.098675 3.657051 10.550312 10.581219 11.522294 1.784948 1.784374 0.000000 2.716361 5.648314 4.828679 4.759168 2.577509 3.334213 6.067171 4.833127 4.445614 3.939245 2.163115 7.601558 6.343466 1.097123 5.764391 5.838193 4.369125 4.548973 6.468816 5.790078 8.074993 8.019987 8.089884 6.827053 6.946293 6.653349 0.000000 2.716357 4.828913 5.647901 4.759040 3.334233 2.577420 4.832850 6.067277 3.939286 4.445414 2.163094 6.346059 7.599298 1.097128 4.401352 4.513574 5.735299 5.869806 5.790061 6.468634 6.927478 6.853729 6.655218 7.994224 8.093790 8.088315 1.835938 0.000000 0.3636947 0.2684037 0.1613202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6216 NPrTT= 30949 LenC2= 5716 LenP2D= 18826. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.57D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -597.401052057801 -597.463688200348 -0.062636142547 -597.672033449271 -0.208345248923 -597.674817570295 -0.002784121024 -597.679038452667 -0.004220882372 -597.679995547135 -0.000957094468 -597.680037475037 -0.000041927902 -597.680044994586 -0.000007519549 -597.680045459343 -0.000000464757 -597.680045528918 -0.000000069575 -597.680045535477 -0.000000006559 -597.680045536195 -0.000000000719 -597.680045536493 -0.000000000297 -597.680045536503 -0.000000000011 -597.680045537 14 5.876786087878e+02 -3.094930713920e+03 1.055551717813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 402653184 MDV= 299363073 LenX= 299363073 LenY= 299334071 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.34551150e-01 1.31953046e+00 -3.06980354e-01 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 53 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000022675 -0.012002223 0.013026883 0.027260537 -0.004545475 -0.001230348 -0.047248439 -0.009922933 -0.002910408 -0.009216253 0.019398770 0.004203048 0.012693243 -0.019301340 -0.004992775 -0.016463524 -0.012120443 -0.003590163 -0.009210174 -0.005690988 -0.000716080 0.016133616 -0.007097899 -0.001236745 -0.027948214 0.024473422 0.005651136 0.053315793 0.041701783 0.009514087 -0.001012403 -0.019571142 -0.002904502 -0.003389505 0.005199857 0.001103439 0.004450209 0.005018373 0.000976672 -0.000278948 0.005348578 -0.027232246 0.000353575 -0.005962131 -0.005127098 0.000875884 -0.007433502 0.001797058 -0.000428775 -0.006295829 -0.005033209 -0.000182131 -0.007871692 0.002253104 0.002654759 0.005895147 0.001327958 -0.002261255 0.005652085 0.001266423 -0.000795027 0.002393985 0.006836131 -0.000943855 0.005308651 -0.005217312 -0.005109150 -0.001876217 -0.000393547 0.000693494 0.005075978 -0.005339776 0.000838851 0.002695715 0.006897547 0.005167143 -0.001830031 -0.000322680 0.006644954 -0.003248962 0.005715836 -0.006617080 -0.003391537 0.005677567 0.053315793 0.012648860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.692864213243 -597.692896494914 -0.000032281671 -597.692896291462 0.000000203452 -597.692896605432 -0.000000313969 -597.692896636958 -0.000000031526 -597.692896640035 -0.000000003077 -597.692896640574 -0.000000000540 -597.692896640629 -0.000000000054 -597.692896640620 0.000000000009 -597.692896641 9 5.869470315661e+02 -3.073715594042e+03 1.045451398309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746527. IVT= 106317 IEndB= 106317 NGot= 402653184 MDV= 299363073 LenX= 299363073 LenY= 299334071 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= 14365 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 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 -14.024645 -14.024623 -13.993817 -13.992340 -13.992328 -10.003948 -10.003934 -9.981080 -9.940834 -9.935652 -9.935619 -9.899924 -9.899887 -0.944205 -0.883789 -0.855923 -0.808894 -0.790733 -0.698730 -0.696565 -0.687219 -0.612774 -0.602407 -0.572698 -0.564845 -0.564461 -0.500572 -0.491908 -0.456614 -0.428856 -0.426965 -0.419438 -0.410608 -0.397669 -0.379678 -0.375213 -0.351240 -0.344090 -0.343551 -0.343304 -0.336323 -0.334649 -0.319217 -0.303745 -0.297380 -0.274874 -0.220099 -0.217967 -0.208808 -0.208213 -0.202315 -0.201088 -0.093340 -0.031847 -0.028238 0.047167 0.047505 0.055604 0.069728 0.073780 0.083871 0.087464 0.090475 0.107688 0.111645 0.119834 0.133536 0.143689 0.152863 0.153549 0.156754 0.162780 0.163582 0.168622 0.190564 0.195951 0.196475 0.204740 0.205345 0.211768 0.211878 0.238266 0.259692 0.266793 0.267807 0.268723 0.274731 0.276680 0.277950 0.287441 0.297578 0.304737 0.316432 0.318659 0.322591 0.327951 0.350502 0.357133 0.361080 0.376943 0.411547 0.414540 0.415659 0.433319 0.441229 0.451382 0.491599 0.497410 0.507144 0.552714 0.566499 0.573146 0.593136 0.616892 0.621905 0.631832 0.667754 0.692503 0.704577 0.721454 0.727588 0.739881 0.771762 0.783060 0.797670 0.809260 0.853005 0.858607 0.869205 0.884901 0.895457 0.896294 0.952826 0.959481 0.982187 1.014594 1.059947 1.060274 1.075947 1.079973 1.083046 1.090147 1.097237 1.121697 1.121918 1.152759 1.194405 1.199664 1.267526 1.301460 1.340670 1.408675 1.442992 1.480194 1.502749 12.268205 22.403789 22.449170 22.460648 22.527297 22.529706 22.606266 22.618782 22.619877 31.474609 31.498079 31.517746 31.553011 31.567002 22.045331 22.045334 22.045582 22.045214 22.045362 15.956844 15.957234 15.956479 15.956767 15.959601 15.959610 15.956902 15.956905 1.800350 1.910827 1.917293 2.012725 2.094712 1.522128 1.335889 1.487503 0.993160 1.654691 1.452054 1.392285 1.514740 1.598420 1.501447 1.614147 1.227936 1.151243 0.952873 1.440365 1.081511 1.487362 1.186302 1.218808 1.060412 1.177639 1.305469 1.224359 1.217976 1.079413 1.959257 1.262091 1.263688 0.657245 0.621984 1.830345 1.915138 1.693995 1.768569 1.385916 1.984839 1.558447 0.371040 0.284027 0.615655 1.270382 1.267292 2.025655 1.085575 1.141281 1.553449 1.110620 1.167822 1.171579 1.298244 1.085654 1.489818 1.035663 1.065060 1.055143 1.354438 1.557549 1.291440 1.238563 1.312759 1.816054 1.860205 1.471573 1.115897 1.908402 1.172382 1.389458 1.188280 1.322696 1.157379 1.910911 1.435414 2.027741 1.556327 2.359337 1.957074 1.257257 1.812178 1.665139 1.564380 1.762662 2.474627 2.808641 1.348417 1.654169 2.568662 2.614769 2.496721 2.303291 2.546870 3.472795 3.670657 2.262696 2.024908 2.205522 2.187440 2.138761 2.178934 2.080441 2.069431 1.996346 2.308863 2.040439 2.316755 1.682670 1.380393 2.546666 2.283052 2.234316 2.543249 2.939318 3.057706 2.773164 2.873908 2.990044 3.004164 2.726306 2.505055 2.498766 2.526465 2.570261 2.605667 2.596172 2.586937 2.582288 2.632931 2.639050 2.733825 2.579338 2.770712 2.884934 2.737785 3.542901 3.858918 3.881548 4.021590 4.152930 2.784287 57.384708 57.405047 57.400231 57.408243 57.407563 57.370977 57.380167 57.379819 80.071517 80.073652 80.074194 80.071072 80.069337 5.869470315661D+02 PT997.600S Mon May 8 13:19:13 2017 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 I N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.070929 -0.330552 -0.341448 -0.080541 -0.024003 -0.037295 -0.310646 -0.312025 0.027939 0.026910 0.123133 -0.727630 -0.729195 -0.893778 0.230121 0.237216 0.227716 0.233388 0.323998 0.320813 0.223761 0.221274 0.233988 0.221041 0.221817 0.232351 0.305389 0.305327 0.00000 -10.00395 -10.00393 -9.98108 -9.94083 -9.93565 -9.93562 -9.89992 -9.89989 -0.94421 -0.88379 -0.85592 -0.80889 -0.79073 -0.69873 -0.69656 -0.68722 -0.61277 -0.60241 -0.57270 -0.56484 -0.56446 -0.50057 -0.49191 -0.45661 -0.42886 -0.42696 -0.41944 -0.41061 -0.39767 -0.37968 -0.37521 -0.35124 -0.34409 -0.34355 -0.34330 -0.33632 -0.33465 -0.31922 -0.30375 -0.29738 -0.27487 -0.22010 -0.21797 -0.20881 -0.20821 -0.20232 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0.30859 1.17431 0.81434 0.73492 0.60372 0.76554 0.90377 0.96352 0.03420 0.09835 0.21088 1.17431 0.81434 0.73494 0.60368 0.76492 0.90302 0.96484 0.03424 0.09615 0.21285 1.17441 0.81429 0.78403 0.22784 0.87795 0.87687 0.78563 0.02855 0.18756 0.19021 1.17441 0.81429 0.78403 0.22793 0.87797 0.87686 0.78558 0.02953 0.18682 0.19007 1.17448 0.81417 0.78453 0.29604 0.86765 0.90680 0.75588 0.14110 -0.12158 0.21224 1.17422 0.81436 0.72252 0.69950 0.89804 0.89367 0.92293 0.18892 0.18877 0.21519 1.17422 0.81436 0.72251 0.69954 0.89840 0.89289 0.92338 0.18960 0.18779 0.21552 1.17442 0.81412 0.72190 0.90563 0.98702 0.84268 0.78023 0.31245 0.12007 0.20254 0.51288 0.25547 0.51206 0.24789 0.51275 0.25443 0.51221 0.24902 0.49128 0.18410 0.49128 0.18409 0.50946 0.26771 0.50965 0.27024 0.50898 0.25931 0.50960 0.26932 0.50953 0.26863 0.50898 0.25928 0.50616 0.18746 0.50615 0.18744 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 I N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.026210 -0.334742 -0.334672 -0.120981 -0.079998 -0.080097 -0.303553 -0.303268 0.052660 0.052504 0.168691 -0.718115 -0.718212 -0.861072 0.231647 0.240055 0.232822 0.238767 0.324623 0.324637 0.222828 0.220113 0.231711 0.221088 0.221833 0.231735 0.306376 0.306411 0.00000 -1.34737825e-03 1.51831746e+00 -3.13398603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0034 3.8592 -0.7966 3.9405 -78.8743 -101.5361 -98.3522 0.0338 0.0177 4.8617 14.0465 -8.6152 -5.4313 0.0338 0.0177 4.8617 -0.1075 211.8873 -43.2289 0.1295 95.1752 -11.9624 0.1236 46.6295 -21.8754 0.1910 -3351.0534 -3198.6846 -330.1964 -2.0987 0.7813 -2.5135 189.6457 0.1966 161.0698 -1115.6959 -687.4752 -522.2809 72.9316 0.2576 -0.7475 0 -597.6928966 5.21E-9 6.458E-5 10.4432546,-6.4052218,-4.0380328,0.0251013,0.0131957,3.6145644 C01 [X(C8H14I1N5)] -0.0013474 1.5183175 -0.3133986 @ 0.000001541 0.000049886 -0.000026244 -0.000022905 -0.000037895 -0.000007983 0.000161894 0.000000277 -0.000009448 0.000110514 -0.000169927 0.000011453 -0.000021164 0.000197116 0.000047107 0.000011280 0.000159997 0.000022306 0.000131796 -0.000017148 0.000034549 -0.000201533 -0.000010678 0.000031428 -0.000154522 -0.000042114 -0.000003448 0.000000017 0.000013245 -0.000040488 -0.000023356 -0.000220446 0.000029024 -0.000028635 -0.000026540 0.000021615 0.000052862 -0.000014869 0.000011397 -0.000005659 -0.000007792 0.000151624 -0.000041496 0.000004722 -0.000046413 0.000007155 -0.000031481 -0.000007382 0.000033161 -0.000000614 -0.000039662 0.000006044 -0.000029950 0.000001002 0.000024674 0.000037032 -0.000036845 -0.000042616 0.000027125 -0.000016047 0.000003750 0.000031860 0.000043564 -0.000006783 0.000059222 -0.000033462 -0.000035096 -0.000018617 -0.000012489 -0.000000136 0.000058232 -0.000036488 -0.000000716 0.000040262 0.000046617 0.000038953 -0.000015728 -0.000008283 0.000016586 -0.000018562 -0.000063664 -0.000015610 -0.000016615 -0.000063342 293.0235699999999 AuxInfo=1/0/N:12,13,7,8,14,11,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28INNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s5s6;s7;s8;s1s11;s7;s7;s8;s8;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000035050 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14IN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.0235699999999 0 1 AuxInfo=1/0/N:12,13,7,8,14,11,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28INNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s5s6;s7;s8;s1s11;s7;s7;s8;s8;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13913.inp" -scrdir="/scratch/" chk=000035050-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 000035050 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 28 127 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000365 0.000094 0.094964 0.032427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.318180e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.6242561323 169 387 169 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 28 28 28 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 0 293.0235699999999 AuxInfo=1/0/N:12,13,7,8,14,11,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28INNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s5s6;s7;s8;s1s11;s7;s7;s8;s8;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.883611 0.000000 5.884615 4.675455 0.000000 5.445254 2.338360 2.338372 0.000000 3.784362 4.115699 2.354653 2.449883 0.000000 3.784434 2.354779 4.115363 2.449661 2.436749 0.000000 6.045257 1.473766 6.035888 3.729436 5.087123 2.832361 0.000000 6.045454 6.036071 1.473885 3.729603 2.832377 5.087035 7.327820 0.000000 4.910700 1.367025 3.560586 1.372921 2.748678 1.385927 2.508278 4.820160 0.000000 4.910904 3.560783 1.366900 1.373120 1.385917 2.748472 4.820136 2.508310 2.312050 0.000000 3.100452 3.561012 3.560797 2.739712 1.364557 1.364561 4.195124 4.195129 2.309217 2.309086 0.000000 7.486910 2.468526 7.119360 4.783368 6.487199 4.340805 1.537383 8.500141 3.780460 6.028540 5.694136 0.000000 7.501868 7.119467 2.468343 4.783496 4.341079 6.487324 8.500275 1.537378 6.028589 3.780518 5.694537 9.537760 0.000000 2.232108 4.794875 4.794765 4.239946 2.440572 2.440558 5.097032 5.097173 3.685238 3.685160 1.500239 6.633831 6.634549 0.000000 6.068734 2.117272 6.305708 4.100721 5.131955 2.818900 1.106465 7.518462 2.827164 5.043866 4.126134 2.188334 8.756722 4.848444 0.000000 5.363978 2.115037 6.276621 4.073825 5.086481 2.770103 1.106024 7.480035 2.797024 5.009156 4.071068 2.189842 8.724546 4.786783 1.771481 0.000000 6.033279 6.296004 2.115978 4.093244 2.792272 5.110644 7.504881 1.106129 5.030454 2.814125 4.099537 8.751706 2.188518 4.817086 7.533201 7.695700 0.000000 5.388488 6.286675 2.116565 4.081536 2.796840 5.107629 7.493489 1.106305 5.022613 2.810095 4.097657 8.728968 2.189704 4.818392 7.731758 7.482259 1.771508 0.000000 6.740048 1.021199 4.714794 2.462648 4.657265 3.262979 2.171532 6.158059 2.034981 3.823436 4.342698 2.572937 7.059569 5.676741 2.889268 2.897685 6.517433 6.504546 0.000000 6.740143 4.714847 1.021205 2.462701 3.262921 4.657002 6.157972 2.171448 3.823286 2.034959 4.342546 7.059631 2.572345 5.676660 6.522662 6.499199 2.898617 2.888190 4.531469 0.000000 7.712416 2.749604 7.169672 4.887533 6.748887 4.764362 2.195530 8.574867 4.051662 6.172202 6.068758 1.105663 9.526059 7.089961 3.113060 2.552559 8.959928 8.754237 2.607636 7.020607 0.000000 8.224105 2.749351 7.192065 4.907179 6.781383 4.792104 2.196356 8.605521 4.070631 6.197825 6.104805 1.105832 9.552213 7.131441 2.553045 3.114655 8.815778 8.968126 2.595084 7.038854 1.794727 0.000000 7.841685 3.424259 8.099079 5.762213 7.264486 4.969531 2.177893 9.443165 4.648182 6.945856 6.332553 1.103385 10.541081 7.087831 2.520197 2.523530 9.647581 9.625090 3.657608 8.098677 1.784607 1.784670 0.000000 8.221329 7.184639 2.748833 4.902066 4.776555 6.765787 8.594879 2.195771 6.187779 4.062187 6.087190 9.549354 1.105696 7.110263 8.801496 8.953303 2.551791 3.114177 7.035364 2.606725 9.583131 9.435704 10.575834 0.000000 7.755575 7.176900 2.749330 4.892557 4.780174 6.764416 8.585502 2.195894 6.181977 4.059895 6.086948 9.528788 1.105767 7.112392 8.975040 8.768912 3.113395 2.553575 7.023582 2.594402 9.388988 9.580477 10.555691 1.794785 0.000000 7.855402 8.099299 3.424161 5.762407 4.969973 7.264812 9.443423 2.177888 6.946041 4.648328 6.333165 10.541068 1.103376 7.088848 9.655493 9.618107 2.521642 2.522250 8.098676 3.657052 10.550313 10.581220 11.522295 1.784947 1.784374 0.000000 2.716361 5.648313 4.828679 4.759167 2.577509 3.334212 6.067170 4.833127 4.445613 3.939246 2.163114 7.601558 6.343465 1.097123 5.764390 5.838193 4.369124 4.548973 6.468816 5.790078 8.074992 8.019986 8.089883 6.827053 6.946293 6.653349 0.000000 2.716357 4.828913 5.647901 4.759041 3.334233 2.577420 4.832850 6.067277 3.939286 4.445415 2.163094 6.346060 7.599297 1.097128 4.401352 4.513574 5.735298 5.869806 5.790062 6.468634 6.927478 6.853729 6.655218 7.994225 8.093790 8.088315 1.835938 0.000000 C8H14IN5 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 0 293.0235699999999 AuxInfo=1/0/N:12,13,7,8,14,11,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(7,8)(10,11)(12,13)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28INNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s5s6;s7;s8;s1s11;s7;s7;s8;s8;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3636947 0.2684037 0.1613202 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= 6216 NPrTT= 30949 LenC2= 5716 LenP2D= 18826. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.57D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -597.436906008170 -597.485983634198 -0.049077626028 -597.678872206419 -0.192888572221 -597.680329659484 -0.001457453065 -597.691694888953 -0.011365229469 -597.692845731087 -0.001150842134 -597.692880704248 -0.000034973161 -597.692888106726 -0.000007402478 -597.692888641371 -0.000000534645 -597.692888706084 -0.000000064713 -597.692888714015 -0.000000007931 -597.692888714835 -0.000000000820 -597.692888715076 -0.000000000241 -597.692888715099 -0.000000000024 -597.692888715 14 5.869469410867e+02 -3.073715169621e+03 1.045451083687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746807. IVT= 106597 IEndB= 106597 NGot= 402653184 MDV= 299362793 LenX= 299362793 LenY= 299333791 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652731 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105648665. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.99D-15 1.15D-09 XBig12= 3.59D+02 1.16D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.99D-15 1.15D-09 XBig12= 1.75D+02 3.25D+00. 84 vectors produced by pass 2 Test12= 6.99D-15 1.15D-09 XBig12= 5.43D-01 1.15D-01. 84 vectors produced by pass 3 Test12= 6.99D-15 1.15D-09 XBig12= 2.11D-04 2.06D-03. 54 vectors produced by pass 4 Test12= 6.99D-15 1.15D-09 XBig12= 1.51D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 6.99D-15 1.15D-09 XBig12= 1.29D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.99D-15 1.15D-09 XBig12= 3.77D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.801 0.209 190.472 -4.511 0.209 99.848 285.775 0.260 318.667 -9.445 0.563 177.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.800S Mon May 8 13:24:23 2017 -14.02465 -14.02463 -13.99381 -13.99235 -13.99234 -10.00395 -10.00394 -9.98110 -9.94083 -9.93566 -9.93562 -9.89993 -9.89989 -0.94421 -0.88379 -0.85593 -0.80889 -0.79074 -0.69873 -0.69657 -0.68722 -0.61277 -0.60241 -0.57270 -0.56485 -0.56446 -0.50057 -0.49191 -0.45662 -0.42886 -0.42697 -0.41944 -0.41061 -0.39767 -0.37968 -0.37522 -0.35124 -0.34409 -0.34355 -0.34331 -0.33632 -0.33465 -0.31922 -0.30375 -0.29738 -0.27488 -0.22009 -0.21795 -0.20881 -0.20822 -0.20232 -0.20109 -0.09335 -0.03185 -0.02824 0.04718 0.04732 0.05563 0.06972 0.07378 0.08388 0.08745 0.09047 0.10769 0.11164 0.11983 0.13353 0.14369 0.15286 0.15355 0.15675 0.16278 0.16358 0.16862 0.19055 0.19595 0.19647 0.20474 0.20532 0.21176 0.21187 0.23840 0.25968 0.26680 0.26780 0.26874 0.27474 0.27668 0.27795 0.28741 0.29758 0.30469 0.31642 0.31867 0.32264 0.32792 0.35047 0.35710 0.36106 0.37690 0.41155 0.41452 0.41563 0.43331 0.44121 0.45137 0.49155 0.49740 0.50718 0.55270 0.56648 0.57317 0.59314 0.61689 0.62190 0.63181 0.66775 0.69247 0.70461 0.72145 0.72757 0.73988 0.77169 0.78318 0.79767 0.80921 0.85296 0.85859 0.86921 0.88490 0.89549 0.89627 0.95282 0.95948 0.98219 1.01462 1.05994 1.06027 1.07595 1.07997 1.08306 1.09015 1.09723 1.12169 1.12191 1.15277 1.19441 1.19967 1.26752 1.30146 1.34075 1.40866 1.44302 1.48018 1.50274 12.26824 22.40378 22.44916 22.46065 22.52730 22.52971 22.60626 22.61878 22.61988 31.47461 31.49807 31.51774 31.55300 31.56700 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 I N N N N N C C C C C C C C H H H H H H H H H H H H H H 0.026093 -0.334711 -0.334625 -0.120976 -0.080020 -0.080122 -0.303563 -0.303348 0.052660 0.052510 0.168565 -0.718114 -0.718169 -0.860824 0.231660 0.240056 0.232845 0.238783 0.324632 0.324649 0.222824 0.220124 0.231711 0.221090 0.221822 0.231730 0.306342 0.306376 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 I N N N N N C C C C C C C C 0.026093 -0.010079 -0.009976 -0.120976 -0.080020 -0.080122 0.168153 0.168280 0.052660 0.052510 0.168565 -0.043456 -0.043527 -0.248106 0.00000 -1.54926688e+00 1.24836784e-02 5.78406470e-02 1.71800694e+02 2.08932638e-01 1.90471602e+02 -4.51112111e+00 2.08824936e-01 9.98475735e+01 -3.9422 -0.0005 -0.0002 0.0003 3.6400 5.2408 8.1323 18.4627 27.4420 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 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 7.2072 18.3424 27.4086 58.2968 70.3606 94.5941 126.3810 142.0121 179.1443 193.4589 210.7151 259.2499 268.3247 284.2949 296.0712 363.8356 365.4048 468.6083 522.9314 523.6281 540.2297 578.7111 657.2330 694.5485 716.6037 718.6591 794.4904 794.6313 810.4431 828.7507 893.1893 899.8121 921.8385 1001.9104 1020.9117 1062.3846 1088.8376 1119.6178 1144.6856 1144.8181 1149.8702 1171.7176 1198.9846 1260.1911 1260.5187 1262.3622 1264.5830 1336.6780 1351.8085 1384.9410 1396.8824 1397.8688 1416.9076 1428.4028 1446.2253 1477.6580 1477.8727 1479.0367 1480.6625 1489.6597 1498.5029 1501.4089 1550.0374 1590.3900 2984.3556 2984.5123 2993.9003 2994.4629 3035.5996 3035.6746 3079.8804 3080.0244 3086.6687 3095.5153 3095.6508 3187.6371 3563.1656 3564.2715 2.3813 2.5180 3.9935 6.6077 2.4426 3.8100 2.6006 3.2258 5.5038 9.8880 2.3559 1.2502 1.6237 2.4462 3.6472 3.3803 3.3863 5.7214 1.7145 1.9378 1.1871 7.1089 6.1397 5.0206 10.2015 6.9201 1.1158 1.1095 9.9654 1.8553 11.3907 1.7835 1.9228 2.4808 5.2540 2.5063 3.0099 1.4069 1.5229 1.5222 3.1972 2.9173 1.1662 1.1229 1.1338 2.0029 4.7784 1.4240 1.5910 2.0618 1.2484 1.2405 1.6405 1.4821 5.7327 1.0466 1.0511 1.1732 1.0545 1.8496 1.0888 1.1806 5.2710 6.8849 1.0372 1.0371 1.0593 1.0590 1.1037 1.1035 1.1014 1.1014 1.0555 1.0983 1.0983 1.1122 1.0770 1.0772 0.0001 0.0005 0.0018 0.0132 0.0071 0.0201 0.0245 0.0383 0.1041 0.2180 0.0616 0.0495 0.0689 0.1165 0.1884 0.2636 0.2664 0.7402 0.2762 0.3130 0.2041 1.4027 1.5626 1.4270 3.0866 2.1058 0.4150 0.4128 3.8565 0.7508 5.3541 0.8508 0.9627 1.4672 3.2264 1.6666 2.1025 1.0391 1.1757 1.1754 2.4907 2.3598 0.9878 1.0507 1.0614 1.8805 4.5022 1.4990 1.7129 2.3301 1.4352 1.4282 1.9405 1.7817 7.0645 1.3464 1.3527 1.5121 1.3621 2.4182 1.4405 1.5680 7.4615 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