Gaussian 09 GINC-KIMIK2072 CBGUSER 000253670 EM64L-G09RevD.01 15-Feb-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 245.58159999999987 0 1 AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31087.inp" -scrdir="/scratch/" chk=000253670.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 000253670 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 14 15 16 16 16 17 17 17 12 13 14 5 9 11 13 21 10 14 22 9 15 12 15 10 12 18 19 20 16 17 23 24 25 26 27 28 29 1.7216 1.2137 1.2176 1.4017 1.4109 1.4948 1.4232 1.0412 1.4322 1.4116 1.0253 1.3904 1.3492 1.3497 1.3728 1.4346 1.4171 1.1072 1.1051 1.1029 1.5004 1.5012 1.1042 1.1018 1.1023 1.0971 1.1014 1.1032 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 4 13 10 10 14 9 12 4 4 7 6 6 9 4 4 4 18 18 19 1 1 8 2 2 5 3 3 6 7 7 8 13 13 13 24 24 25 14 14 14 27 27 28 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 11 11 13 21 21 14 22 22 15 15 7 10 10 9 12 12 18 19 20 19 20 20 8 10 10 5 16 16 6 17 17 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.1457 112.0621 117.8909 122.6066 111.2725 121.305 122.7826 113.0565 119.4168 119.2645 115.786 113.1871 127.3015 118.9668 125.4514 118.246 116.1607 109.2563 112.3218 109.238 108.8426 108.0743 109.0152 116.8885 118.6873 124.3982 121.5916 125.0714 113.1782 121.4871 123.9353 114.3848 125.0602 117.8368 117.103 111.28 110.0209 113.5506 106.6841 107.1903 107.8118 111.301 110.1789 113.8189 106.2669 107.4776 107.4382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 5 5 11 11 5 5 5 9 9 9 4 4 21 21 14 14 22 22 10 10 22 22 15 15 9 9 15 15 12 12 4 4 7 7 6 6 9 9 2 2 2 5 5 5 3 3 3 6 6 6 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 9 9 15 15 12 12 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 13 21 13 21 7 10 7 10 18 19 20 18 19 20 2 16 2 16 9 12 9 12 3 17 3 17 4 10 8 23 1 10 7 23 6 12 6 12 1 8 1 8 24 25 26 24 25 26 27 28 29 27 28 29 76.3072 -79.3311 -68.6837 135.678 -176.079 12.5591 -33.0619 155.5762 -164.7715 74.3479 -46.7382 49.3753 -71.5053 167.4087 7.0234 -177.3372 160.287 -24.0736 87.0118 -97.4976 -117.6144 57.8762 -25.7981 159.0582 -179.6839 5.1723 -166.6663 5.4851 -0.604 179.3776 -177.803 0.3152 -2.3625 177.6558 -20.596 163.8296 168.4834 -7.091 6.4839 -171.6029 -177.608 4.3052 107.7963 -10.2276 -131.1561 -67.665 174.3112 53.3827 110.4117 -7.2083 -127.9545 -74.58 167.8 47.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7781 LenP2D= 25603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.58D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00075 0.00177 0.00303 0.00665 0.01245 0.01393 0.01516 0.01563 0.01612 0.01818 0.02021 0.02060 0.02250 0.03125 0.03544 0.03600 0.03813 0.05163 0.07015 0.07044 0.07332 0.07481 0.07524 0.07656 0.11203 0.15339 0.15610 0.15784 0.15870 0.15984 0.16009 0.16056 0.16209 0.16221 0.16339 0.16488 0.17017 0.20639 0.23105 0.23426 0.23489 0.24638 0.24891 0.24956 0.24997 0.25277 0.25680 0.26451 0.27826 0.29202 0.31589 0.32330 0.32423 0.33110 0.33200 0.33295 0.33325 0.33421 0.33485 0.33526 0.33585 0.33780 0.34033 0.34123 0.38567 0.40852 0.40942 0.42283 0.43412 0.43545 0.43624 0.45587 0.47565 0.49073 0.51241 0.53497 0.55037 0.89327 0.97885 1.34674 RFO step: Lambda=-4.19455912D-08. 1 2 3 0.00186024 0.00000256 0.00000000 0.00000209 0.00000019 0.00000019 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 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 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 3.47406 2.39021 2.40610 2.65327 2.60842 2.79704 2.63604 1.95944 2.71621 2.63145 1.93591 2.61498 2.54213 2.53398 2.58483 2.74719 2.67685 2.07342 2.08282 2.08836 2.88149 2.87261 2.06618 2.08718 2.08420 2.08502 2.08906 2.08102 2.08537 2.10987 2.01692 2.14881 2.11427 2.01696 2.14298 2.20286 1.99949 2.02491 2.07664 1.99854 2.00018 2.19977 2.08323 2.21979 2.06106 1.99916 1.89275 1.88764 1.91813 1.93034 1.91207 1.92253 2.02189 2.05552 2.20531 2.14457 2.15527 1.98268 2.13750 2.13407 2.01160 2.20279 2.04518 2.03522 1.90431 1.89862 1.97725 1.87208 1.89477 1.91394 1.89774 1.91238 1.97682 1.87688 1.88802 1.90925 2.07283 -0.92902 -1.19678 2.08455 2.93168 -0.20593 -0.07196 3.07361 3.07174 0.97768 -1.12169 -0.20105 -2.29511 1.88871 -0.00153 3.10215 2.99005 -0.18947 1.38591 -1.84647 -2.12527 0.92553 -0.37322 2.77464 -3.14053 0.00733 -3.11840 0.01951 0.01368 -3.12884 -3.10506 0.00245 -0.02482 3.11769 -0.12934 3.10029 3.01640 -0.03715 0.07179 -3.03513 3.13389 0.02697 1.17126 -0.86579 -2.99906 -1.93215 2.31399 0.18072 1.38912 -0.65771 -2.79469 -1.75873 2.47763 0.34065 -0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00001 -0.00001 0.00001 0.00005 0.00016 -0.00013 -0.00007 -0.00002 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00008 0.00001 0.00000 -0.00006 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00013 0.00009 0.00007 0.00017 -0.00017 0.00015 -0.00019 0.00009 0.00013 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00008 -0.00001 -0.00006 -0.00013 -0.00004 -0.00014 0.00028 0.00006 -0.00004 -0.00003 -0.00005 0.00008 0.00003 -0.00005 0.00003 -0.00008 0.00009 0.00000 -0.00005 0.00005 0.00000 -0.00008 -0.00003 0.00002 0.00008 0.00014 -0.00013 -0.00012 0.00008 -0.00011 0.00009 0.00004 0.00002 0.00029 -0.00084 0.00056 -0.00057 0.00059 0.00070 0.00029 0.00041 0.00077 0.00053 0.00069 0.00104 0.00080 0.00096 -0.00006 0.00020 0.00113 0.00139 0.00016 0.00032 0.00028 0.00043 -0.00015 -0.00030 -0.00026 -0.00041 0.00002 -0.00009 0.00005 -0.00003 0.00000 -0.00005 0.00002 0.00010 0.00009 -0.00006 0.00021 0.00006 -0.00018 -0.00013 -0.00004 0.00001 -0.00292 -0.00296 -0.00279 -0.00319 -0.00322 -0.00305 -0.00035 -0.00043 -0.00045 -0.00020 -0.00029 -0.00030 -0.00004 0.00002 -0.00003 -0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00008 0.00005 -0.00010 0.00008 0.00012 -0.00008 -0.00005 0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00010 -0.00009 -0.00001 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00003 0.00009 -0.00008 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00007 0.00005 0.00000 0.00001 -0.00003 0.00012 -0.00011 0.00001 0.00000 -0.00086 -0.00112 -0.00028 -0.00054 0.00036 0.00060 -0.00026 -0.00002 0.00008 0.00009 0.00006 0.00067 0.00068 0.00065 -0.00007 0.00007 0.00019 0.00033 -0.00086 -0.00076 -0.00090 -0.00081 0.00023 0.00029 0.00028 0.00034 -0.00017 -0.00039 -0.00003 -0.00014 -0.00012 -0.00007 0.00026 0.00037 0.00037 0.00029 0.00062 0.00054 -0.00035 -0.00041 -0.00026 -0.00032 -0.00112 -0.00102 -0.00103 -0.00125 -0.00116 -0.00116 -0.00140 -0.00126 -0.00131 -0.00146 -0.00131 -0.00137 0.00011 0.00003 -0.00004 -0.00003 0.00008 0.00012 -0.00016 -0.00010 -0.00004 0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 0.00000 -0.00006 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00010 0.00006 0.00015 0.00022 -0.00027 0.00023 -0.00007 0.00000 0.00008 0.00008 -0.00002 -0.00004 0.00003 0.00000 0.00018 -0.00009 -0.00007 -0.00018 0.00000 -0.00014 0.00027 0.00008 -0.00003 -0.00005 -0.00004 0.00009 0.00007 -0.00011 0.00006 0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00002 -0.00008 -0.00004 0.00005 0.00001 0.00019 -0.00013 -0.00011 0.00005 0.00001 -0.00003 0.00005 0.00002 -0.00058 -0.00196 0.00028 -0.00110 0.00095 0.00131 0.00004 0.00039 0.00085 0.00062 0.00075 0.00171 0.00149 0.00161 -0.00013 0.00027 0.00132 0.00172 -0.00069 -0.00045 -0.00062 -0.00037 0.00008 -0.00001 0.00002 -0.00007 -0.00015 -0.00048 0.00002 -0.00017 -0.00012 -0.00012 0.00028 0.00047 0.00046 0.00023 0.00083 0.00060 -0.00053 -0.00053 -0.00030 -0.00030 -0.00404 -0.00398 -0.00382 -0.00444 -0.00438 -0.00422 -0.00175 -0.00169 -0.00176 -0.00166 -0.00160 -0.00167 3.47417 2.39024 2.40606 2.65324 2.60850 2.79716 2.63588 1.95934 2.71617 2.63149 1.93589 2.61495 2.54211 2.53394 2.58485 2.74721 2.67686 2.07342 2.08282 2.08836 2.88156 2.87262 2.06618 2.08712 2.08423 2.08501 2.08904 2.08103 2.08536 2.10977 2.01698 2.14896 2.11449 2.01669 2.14321 2.20279 1.99949 2.02499 2.07672 1.99852 2.00015 2.19980 2.08323 2.21997 2.06096 1.99909 1.89257 1.88764 1.91800 1.93062 1.91215 1.92249 2.02184 2.05547 2.20539 2.14463 2.15516 1.98274 2.13751 2.13407 2.01159 2.20272 2.04523 2.03523 1.90423 1.89858 1.97730 1.87209 1.89497 1.91381 1.89764 1.91243 1.97683 1.87686 1.88806 1.90927 2.07225 -0.93099 -1.19650 2.08345 2.93263 -0.20463 -0.07193 3.07400 3.07258 0.97830 -1.12094 -0.19934 -2.29362 1.89032 -0.00165 3.10242 2.99137 -0.18775 1.38522 -1.84692 -2.12589 0.92515 -0.37314 2.77463 -3.14051 0.00726 -3.11855 0.01903 0.01370 -3.12901 -3.10518 0.00233 -0.02454 3.11816 -0.12888 3.10052 3.01723 -0.03655 0.07126 -3.03567 3.13359 0.02666 1.16722 -0.86977 -3.00287 -1.93659 2.30960 0.17650 1.38736 -0.65940 -2.79645 -1.76039 2.47603 0.33898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.009972 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667643e-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 R29 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 11 11 13 14 15 16 16 16 17 17 17 12 13 14 5 9 11 13 21 10 14 22 9 15 12 15 10 12 18 19 20 16 17 23 24 25 26 27 28 29 1.8384 1.2648 1.2733 1.4041 1.3803 1.4801 1.3949 1.0369 1.4374 1.3925 1.0244 1.3838 1.3452 1.3409 1.3678 1.4538 1.4165 1.0972 1.1022 1.1051 1.5248 1.5201 1.0934 1.1045 1.1029 1.1033 1.1055 1.1012 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 4 13 10 10 14 9 12 4 4 7 6 6 9 4 4 4 18 18 19 1 1 8 2 2 5 3 3 6 7 7 8 13 13 13 24 24 25 14 14 14 27 27 28 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 11 11 13 21 21 14 22 22 15 15 7 10 10 9 12 12 18 19 20 19 20 20 8 10 10 5 16 16 6 17 17 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.8869 115.5609 123.1177 121.1388 115.5633 122.7835 126.2144 114.5623 116.0186 118.9829 114.5079 114.6019 126.0375 119.3602 127.1844 118.0899 114.5433 108.4465 108.154 109.901 110.6006 109.5537 110.1526 115.8457 117.7723 126.3547 122.8745 123.488 113.5994 122.4698 122.2732 115.256 126.2105 117.1803 116.6092 109.1092 108.7829 113.2881 107.2622 108.5625 109.6606 108.7326 109.571 113.2635 107.5375 108.1753 109.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 11 5 5 11 11 5 5 5 9 9 9 4 4 21 21 14 14 22 22 10 10 22 22 15 15 9 9 15 15 12 12 4 4 7 7 6 6 9 9 2 2 2 5 5 5 3 3 3 6 6 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 5 5 5 5 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 9 9 15 15 12 12 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 13 21 13 21 7 10 7 10 18 19 20 18 19 20 2 16 2 16 9 12 9 12 3 17 3 17 4 10 8 23 1 10 7 23 6 12 6 12 1 8 1 8 24 25 26 24 25 26 27 28 29 27 28 118.7643 -53.2291 -68.5707 119.436 167.973 -11.7991 -4.1231 176.1048 175.9975 56.0167 -64.2682 -11.5192 -131.5 108.2152 -0.0874 177.74 171.317 -10.8556 79.407 -105.795 -121.7692 53.0288 -21.3838 158.9754 -179.9392 0.42 -178.6709 1.1176 0.7839 -179.2691 -177.9069 0.1402 -1.4222 178.6306 -7.4109 177.6338 172.8268 -2.1285 4.1134 -173.9003 179.5588 1.5451 67.1084 -49.6061 -171.8334 -110.7038 132.5817 10.3545 79.5906 -37.684 -160.1237 -100.7678 141.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.58159999999987 AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.087426 0.000000 4.228835 4.591583 0.000000 5.236006 2.821360 3.443775 0.000000 5.565191 2.303914 2.888070 1.401690 0.000000 2.936030 3.478976 2.295771 3.147323 2.918957 0.000000 4.458860 4.361711 4.666243 2.338534 3.644407 3.775936 0.000000 2.624426 5.766976 4.901987 4.201696 5.151855 3.711692 2.415109 0.000000 4.012051 3.356053 3.449436 1.410933 2.437593 2.548045 1.390392 2.818889 0.000000 2.704522 3.749646 2.871616 2.549903 2.996143 1.432180 2.433769 2.447630 1.434583 0.000000 6.487738 3.068177 4.896354 1.494787 2.402729 4.505234 2.758918 5.055776 2.489637 3.830249 0.000000 1.721645 5.027340 3.801627 3.756755 4.387668 2.445449 2.737619 1.349709 2.420481 1.417080 4.896129 0.000000 5.935490 1.213661 3.638770 2.477907 1.423161 3.086543 4.455934 5.813686 3.242137 3.545792 3.098724 4.941028 0.000000 3.582635 4.198774 1.217550 3.683402 3.098626 1.411636 4.716123 4.672805 3.435396 2.496635 5.134197 3.402072 3.427431 0.000000 3.886832 5.416852 5.211839 3.581424 4.786227 4.169436 1.349186 1.372792 2.363795 2.748276 4.105146 2.306146 5.543836 5.157578 0.000000 6.669461 2.411835 3.803732 3.770696 2.440816 3.738583 5.842869 6.992221 4.546975 4.587127 4.444441 5.961228 1.500427 3.597041 6.875359 0.000000 4.177908 4.930437 2.403512 5.050906 4.258159 2.448723 6.116655 5.836603 4.832022 3.777981 6.439019 4.498777 4.200529 1.501222 6.479207 3.909690 0.000000 6.634384 4.059941 5.471680 2.133512 3.330974 5.082617 2.400521 4.812996 2.701928 4.135812 1.107188 4.947263 4.149319 5.771298 3.660618 5.514850 7.161960 0.000000 6.708811 2.554858 5.472772 2.170319 2.823898 4.679216 3.156930 5.344156 2.901630 4.111720 1.105057 5.167751 3.004181 5.489375 4.426505 4.408666 6.667912 1.799256 0.000000 7.350269 3.464285 5.166315 2.130042 2.569895 5.165610 3.756586 6.035372 3.393412 4.662489 1.102868 5.809989 3.285559 5.562089 5.099913 4.388908 6.814887 1.788817 1.797676 0.000000 5.474046 3.217381 2.088685 2.026783 1.041210 2.908255 4.097466 5.325370 2.860415 3.142433 3.203698 4.466125 2.156243 2.621256 5.114121 2.641945 3.793568 3.995922 3.795972 3.241904 0.000000 2.861782 3.625445 3.199765 3.912841 3.669876 1.025280 4.325711 3.990329 3.222441 2.062157 5.134929 2.732712 3.485533 2.113208 4.580098 4.058805 2.580911 5.725930 5.112930 5.857109 3.793756 0.000000 4.741069 6.292929 6.257688 4.433629 5.726680 5.270531 2.104936 2.117761 3.356685 3.851986 4.688966 3.300982 6.498523 6.252775 1.104167 7.875718 7.576137 4.023647 4.984948 5.658916 6.086800 5.644751 0.000000 7.595047 3.067907 4.337450 4.133857 2.792607 4.667086 6.380623 7.753451 5.150872 5.388969 4.596443 6.792075 2.159926 4.389825 7.511967 1.101823 4.747397 5.674842 4.646566 4.270679 2.906158 5.094056 8.467126 0.000000 7.099181 2.581859 4.673395 4.603343 3.380000 4.245994 6.520181 7.568162 5.255391 5.198217 5.159677 6.512607 2.144473 4.244494 7.503803 1.102280 4.275502 6.242155 4.911399 5.164009 3.695042 4.311391 8.498192 1.768163 0.000000 6.232786 3.203449 3.100384 4.062651 2.719927 3.388272 6.036518 6.883692 4.666824 4.437211 5.018426 5.739547 2.184082 2.885528 6.946110 1.097060 2.996815 6.020680 5.136843 5.015413 2.527116 3.756934 7.999098 1.769759 1.777181 0.000000 3.713119 5.748288 3.075448 5.770873 5.155841 2.859285 6.484677 5.778867 5.314384 4.067517 7.193183 4.450353 5.138215 2.160596 6.626793 4.961005 1.101443 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201 202 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72920 -18.76708 -18.75417 -14.07996 -14.05429 -14.05362 -14.01806 -14.01693 -10.03207 -10.01784 -10.01293 -10.01192 -9.98360 -9.98291 -9.92230 -9.92077 -9.91316 -9.21029 -7.03558 -7.02267 -7.02116 -1.00593 -0.99719 -0.94980 -0.92563 -0.88111 -0.85366 -0.80627 -0.77217 -0.73232 -0.69614 -0.68581 -0.64633 -0.61781 -0.58686 -0.56261 -0.54229 -0.52054 -0.51434 -0.49574 -0.45939 -0.45392 -0.44128 -0.43604 -0.42949 -0.41265 -0.40865 -0.39847 -0.38797 -0.38500 -0.37817 -0.37315 -0.36014 -0.35535 -0.35236 -0.34120 -0.33441 -0.30112 -0.29727 -0.27221 -0.26228 -0.25594 -0.24760 -0.23978 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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 0.74383 1.22402 0.97465 1.00948 1.09523 0.90200 1.79429 1.79779 1.79652 0.22744 0.22721 0.22764 0.82228 0.86562 0.84580 0.75183 0.81830 0.82773 1.13243 0.85924 0.97155 0.83578 1.09639 1.16074 1.15783 0.38338 0.27695 0.33924 1.13241 0.85927 0.96786 0.84539 1.02129 1.32048 1.07844 0.37602 0.42634 0.19980 1.15931 0.83090 0.83238 0.74663 0.96017 0.91011 1.15211 0.09985 0.06008 0.34496 1.15924 0.83106 0.82767 0.74975 1.11794 0.90193 1.05251 0.37059 0.13599 0.23402 1.15917 0.83108 0.81991 0.76023 1.19072 0.94590 0.97364 0.48435 0.09513 0.18216 1.15971 0.83035 0.88380 0.74119 1.01892 0.97762 0.94372 0.09835 0.11841 0.30456 1.15974 0.83033 0.88826 0.72683 1.12501 0.92294 0.88635 0.24626 -0.00432 0.17723 1.17444 0.81397 0.77726 0.30385 0.85644 0.85431 0.82045 -0.00809 0.02943 0.13111 1.17423 0.81410 0.74745 0.29993 0.89097 0.83662 0.88004 -0.10293 0.04233 0.11317 1.17426 0.81432 0.73489 0.71148 0.85732 0.86502 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273.3659 -757.3118 -575.5164 -443.0519 49.4484 -52.8352 -55.8402 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 0 245.58159999999987 AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.915996 0.000000 4.497557 4.793221 0.000000 5.318169 2.811006 3.512790 0.000000 5.627327 2.336894 2.763567 1.404052 0.000000 2.973435 4.205569 2.337508 3.138067 2.919110 0.000000 4.559996 4.817133 4.706222 2.326053 3.628714 3.809470 0.000000 2.706865 6.431869 5.052320 4.199820 5.135194 3.720104 2.419647 0.000000 4.119925 3.832443 3.500809 1.380319 2.422067 2.589437 1.383790 2.825871 0.000000 2.795191 4.407242 2.955667 2.525817 2.966598 1.437358 2.449678 2.461008 1.453753 0.000000 6.629810 3.135146 4.809077 1.480127 2.440386 4.611796 2.766611 5.080882 2.515659 3.885121 0.000000 1.838393 5.721332 3.962709 3.731853 4.357239 2.447435 2.722264 1.340923 2.414689 1.416530 4.919058 0.000000 6.444209 1.264843 3.661680 2.437784 1.394933 3.558278 4.675849 6.168673 3.495888 3.922148 3.111805 5.325844 0.000000 3.740712 4.614341 1.273254 3.689705 3.017562 1.392505 4.736545 4.748410 3.460719 2.523907 5.130272 3.486521 3.654018 0.000000 3.967985 5.967057 5.293240 3.567389 4.758701 4.177981 1.345239 1.367835 2.351286 2.749981 4.109650 2.278319 5.815417 5.191475 0.000000 7.140566 2.460328 3.711580 3.770031 2.444169 4.169082 6.012783 7.294763 4.745469 4.898446 4.465526 6.298379 1.524817 3.783972 7.093003 0.000000 4.266413 5.433325 2.449260 5.083838 4.253914 2.460920 6.162680 5.899696 4.887474 3.816425 6.511410 4.571333 4.526150 1.520117 6.519560 4.255060 0.000000 6.610838 3.922838 5.494054 2.102946 3.352314 5.022777 2.279239 4.688766 2.593392 4.038635 1.097209 4.809314 4.060713 5.733696 3.534324 5.482129 7.152592 0.000000 7.276411 2.478069 5.344184 2.102894 2.668327 5.034471 3.642198 5.889881 3.268406 4.519212 1.102183 5.641230 2.806899 5.555997 4.963421 4.167751 6.805548 1.808225 0.000000 7.191690 3.814502 4.863148 2.127350 2.757398 5.165128 3.366557 5.645888 3.159397 4.477134 1.105110 5.500348 3.548652 5.440501 4.664077 4.663576 6.846565 1.799107 1.809795 0.000000 5.402136 3.271750 1.851307 2.074350 1.036892 2.761549 3.972049 5.176887 2.739613 2.970808 3.175873 4.301838 2.141805 2.436749 4.963610 2.628377 3.712940 4.041704 3.583663 3.237411 0.000000 2.806703 4.526142 3.218258 3.897676 3.704223 1.024440 4.406099 4.001979 3.295978 2.083182 5.327699 2.726006 4.070345 2.059147 4.620515 4.629662 2.531559 5.671630 5.634945 5.995639 3.673597 0.000000 4.805291 6.795077 6.322387 4.411372 5.689655 5.269558 2.085397 2.099088 3.330476 3.843193 4.670590 3.264283 6.732851 6.274814 1.093375 8.060866 7.605183 3.895063 5.521765 5.166220 5.931572 5.680548 0.000000 8.188051 2.832663 4.572498 4.351141 3.105419 5.221171 6.668280 8.168738 5.495003 5.835984 4.729125 7.249646 2.155836 4.811752 7.838323 1.104486 5.287796 5.794481 4.291680 4.774739 3.335618 5.715911 8.748682 0.000000 7.255097 2.724093 4.247887 4.476285 3.236706 4.335590 6.606024 7.684306 5.305284 5.262321 5.258236 6.609472 2.150456 4.017131 7.603059 1.102910 4.150234 6.207100 4.872653 5.601456 3.460052 4.559650 8.599264 1.777430 0.000000 6.830387 3.365439 2.942206 3.944875 2.541669 3.940552 6.082007 7.171555 4.774449 4.759622 4.804152 6.113704 2.207423 3.216409 7.080682 1.103343 3.646063 5.818344 4.739696 4.855039 2.266512 4.511479 8.081261 1.792519 1.803500 0.000000 4.049023 6.472838 2.894098 5.827546 5.118409 3.045016 6.617322 6.004215 5.448138 4.242343 7.276461 4.706950 5.547350 2.147609 6.790327 5.299139 1.105484 7.846274 7.679548 7.564070 4.474782 3.077095 7.844360 6.305974 5.236565 4.599533 0.000000 5.344153 5.504142 2.658311 5.456737 4.398793 3.299537 6.838120 6.833366 5.509197 4.627956 6.793011 5.526494 4.503472 2.155216 7.336977 3.869584 1.101229 7.559338 7.002869 7.019915 3.793977 3.475863 8.423890 4.797018 3.740897 3.132844 1.780021 0.000000 4.277453 5.348964 3.344725 5.365424 4.606377 2.590378 6.392142 6.044203 5.130662 4.010609 6.789216 4.708004 4.650406 2.203095 6.708588 4.456617 1.103531 7.380860 6.969656 7.274163 4.289537 2.231879 7.789815 5.523324 4.110198 4.087642 1.789115 1.799298 0.000000 0.5625068 0.3551585 0.2416115 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7726 LenP2D= 25316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.63D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.97408657080 -1232.63913092194 0.334955648858 -1233.20550032715 -0.566369405204 -1233.29213904835 -0.086638721199 -1233.32896794633 -0.036828897981 -1233.33618348036 -0.007215534029 -1233.33670367570 -0.000520195344 -1233.33682205829 -0.000118382588 -1233.33683586623 -0.000013807947 -1233.33683764726 -0.000001781022 -1233.33680432175 0.000033325509 -1233.33680364141 0.000000680337 -1233.33680469900 -0.000001057588 -1233.33680481378 -0.000000114780 -1233.33680485029 -0.000000036516 -1233.33680485143 -0.000000001141 -1233.33680485173 -0.000000000291 -1233.33680485174 -0.000000000017 -1233.33680485173 0.000000000015 -1233.33680485 19 1.229078360511e+03 -5.690422201275e+03 1.831996713010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37366624e-01 -1.29572726e+00 6.46142334e-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 29 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.030850389 -0.023200829 0.023689100 -0.011350256 0.054477520 0.043177134 -0.003491272 -0.010698200 -0.070080080 -0.008316293 0.021375869 0.019378610 0.007709544 -0.025651739 -0.001080484 0.005277779 -0.002599524 -0.000369066 -0.001877751 -0.001773060 -0.001998801 0.002414068 0.005299927 -0.004220796 0.004269245 0.008055813 -0.016129900 -0.006697622 -0.001484305 -0.000200932 0.002454173 0.009737691 -0.014942440 -0.027019446 0.028973002 -0.022571692 0.017757277 -0.036962495 -0.050431283 -0.004137273 0.019801416 0.064052209 -0.000896623 -0.005518715 0.005136498 -0.009556008 -0.013633514 0.006851703 0.004540032 -0.017610062 0.005469782 -0.000251577 -0.004250748 0.004077963 0.002231984 -0.002922475 0.001581906 0.002217401 -0.003819440 0.001519724 -0.007510210 0.004906244 0.006001945 -0.000961077 -0.006023759 0.000237674 -0.002279637 -0.006272794 0.003170201 -0.000507572 0.000578205 -0.003160640 0.001357874 0.002753347 0.000097917 0.004293990 -0.002214827 -0.002538633 0.003025384 0.002287572 0.001499072 -0.000589466 0.002357392 -0.001803041 -0.002957057 0.004032489 0.003586350 0.070080080 0.017431120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1233.35900424505 -1233.35901853561 -0.000014290570 -1233.35901812040 0.000000415213 -1233.35901863307 -0.000000512664 -1233.35901864905 -0.000000015982 -1233.35901865397 -0.000000004923 -1233.35901865440 -0.000000000432 -1233.35901865442 -0.000000000016 -1233.35901865441 0.000000000010 -1233.35901865 9 1.228603010097e+03 -5.635270835405e+03 1.804568594023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97494 1.00997 1.09367 0.91350 1.79264 1.79775 1.79670 0.22814 0.22775 0.22812 0.79400 0.85881 0.84216 0.77273 0.85836 0.86695 1.13252 0.85919 0.97417 0.85418 1.13785 1.15696 1.08305 0.38720 0.31150 0.35517 1.13249 0.85923 0.96647 0.87703 1.03683 1.30764 1.04331 0.38633 0.44868 0.23261 1.15913 0.83113 0.81975 0.70690 0.97808 0.92335 1.16566 0.08793 0.07848 0.33725 1.15920 0.83109 0.82921 0.72434 1.07877 0.89376 1.11466 0.28845 0.14255 0.32088 1.15916 0.83110 0.82276 0.74263 1.17347 0.95453 0.98429 0.46035 0.09961 0.19616 1.15970 0.83035 0.88373 0.73594 1.03053 0.97434 0.94319 0.09937 0.13267 0.29695 1.15974 0.83032 0.88934 0.72664 1.11851 0.92845 0.89315 0.23040 0.00033 0.17170 1.17441 0.81404 0.77651 0.26906 0.85551 0.86225 0.82831 -0.02299 0.05386 0.14825 1.17424 0.81417 0.74620 0.30049 0.89150 0.83657 0.87439 -0.12635 0.04335 0.12949 1.17424 0.81433 0.73597 0.71344 0.88700 0.89581 0.91006 0.15589 0.16143 0.17209 1.17447 0.81399 0.75437 0.63307 0.84719 0.86465 0.80759 0.12728 0.08265 0.17421 1.17460 0.81420 0.79831 0.22790 0.79385 0.90880 0.76225 0.10522 0.05768 0.11141 1.17462 0.81410 0.79706 0.25458 0.72279 0.86679 0.86383 0.13723 0.08377 0.03036 1.17446 0.81422 0.78652 0.47522 0.84938 0.92086 0.79070 0.20479 0.15533 0.18924 1.17418 0.81433 0.72616 0.71454 0.93379 0.86514 0.94121 0.22572 0.14039 0.22876 1.17418 0.81433 0.72615 0.71854 0.94378 0.90079 0.89894 0.23887 0.18261 0.17254 0.50382 0.21467 0.50613 0.21960 0.51010 0.25887 0.46628 0.15598 0.48912 0.18919 0.51392 0.22980 0.50304 0.23904 0.50412 0.24746 0.50888 0.25790 0.50074 0.23173 0.50407 0.23850 0.50890 0.26372 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H H H -0.024006 -0.251798 -0.290605 -0.087680 -0.382920 -0.424066 -0.086769 0.051421 0.240780 0.315947 -0.620256 -0.279465 0.245784 0.254863 -0.360727 -0.764218 -0.770728 0.281513 0.274271 0.231037 0.377743 0.321684 0.256283 0.257926 0.248425 0.233220 0.267527 0.257430 0.227385 0.00000 -3.99746692e-01 -1.17316154e+00 3.76631473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0161 -2.9819 0.9573 3.2925 -121.1548 -99.2527 -104.0335 1.9248 9.1089 -12.0178 -13.0078 8.8944 4.1135 1.9248 9.1089 -12.0178 -67.0908 32.1224 -0.0919 -18.7870 -25.4830 -33.5633 -5.9123 10.1587 16.0017 -0.8390 -3427.5415 -1896.6765 -638.4034 -212.7605 -49.7318 -190.1417 208.5248 -116.5970 286.7002 -815.1420 -650.2418 -437.0820 56.2239 -52.8355 -65.4295 0 -1233.3590187 7.126E-9 1.871E-5 -9.6710104,6.6127363,3.0582741,1.4310706,6.7722178,-8.9349421 C01 [X(C9H12Cl1N5O2)] -0.3997467 -1.1731615 0.3766315 @ -0.000010354 0.000009567 -0.000009548 -0.000029937 0.000018517 0.000016071 0.000006880 0.000002849 0.000039447 0.000014067 -0.000050328 -0.000042749 -0.000018534 -0.000002202 0.000044005 0.000032147 -0.000008209 -0.000011364 0.000010095 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AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000253670 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.58159999999987 0 1 AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32247.inp" -scrdir="/scratch/" chk=000253670-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 000253670 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000168 0.000053 0.034459 0.007685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.344116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.7402285072 202 468 202 67 67 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 29 29 29 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 0 245.58159999999987 AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.915996 0.000000 4.497557 4.793221 0.000000 5.318169 2.811006 3.512790 0.000000 5.627327 2.336893 2.763567 1.404051 0.000000 2.973435 4.205569 2.337508 3.138067 2.919110 0.000000 4.559996 4.817133 4.706222 2.326053 3.628713 3.809469 0.000000 2.706865 6.431869 5.052320 4.199820 5.135193 3.720103 2.419647 0.000000 4.119924 3.832443 3.500809 1.380319 2.422067 2.589437 1.383789 2.825871 0.000000 2.795191 4.407242 2.955667 2.525817 2.966598 1.437358 2.449677 2.461008 1.453752 0.000000 6.629811 3.135146 4.809078 1.480128 2.440386 4.611796 2.766611 5.080883 2.515659 3.885121 0.000000 1.838393 5.721332 3.962710 3.731853 4.357240 2.447435 2.722264 1.340923 2.414689 1.416530 4.919058 0.000000 6.444209 1.264843 3.661680 2.437783 1.394933 3.558278 4.675848 6.168672 3.495888 3.922148 3.111805 5.325844 0.000000 3.740711 4.614341 1.273253 3.689705 3.017563 1.392505 4.736544 4.748410 3.460719 2.523907 5.130273 3.486521 3.654018 0.000000 3.967985 5.967057 5.293240 3.567389 4.758700 4.177981 1.345239 1.367836 2.351286 2.749981 4.109649 2.278320 5.815417 5.191475 0.000000 7.140566 2.460328 3.711579 3.770031 2.444170 4.169083 6.012783 7.294763 4.745469 4.898446 4.465526 6.298380 1.524818 3.783973 7.093003 0.000000 4.266413 5.433325 2.449260 5.083838 4.253915 2.460920 6.162679 5.899696 4.887475 3.816426 6.511411 4.571333 4.526150 1.520118 6.519561 4.255060 0.000000 6.610838 3.922838 5.494054 2.102946 3.352314 5.022777 2.279238 4.688766 2.593392 4.038635 1.097209 4.809314 4.060713 5.733696 3.534323 5.482130 7.152593 0.000000 7.276411 2.478069 5.344184 2.102894 2.668327 5.034471 3.642198 5.889881 3.268407 4.519212 1.102183 5.641231 2.806899 5.555998 4.963421 4.167751 6.805549 1.808226 0.000000 7.191690 3.814502 4.863148 2.127350 2.757397 5.165128 3.366557 5.645888 3.159397 4.477134 1.105111 5.500349 3.548652 5.440501 4.664076 4.663576 6.846565 1.799107 1.809795 0.000000 5.402136 3.271749 1.851308 2.074349 1.036892 2.761549 3.972048 5.176886 2.739612 2.970807 3.175873 4.301838 2.141805 2.436749 4.963609 2.628377 3.712940 4.041703 3.583663 3.237410 0.000000 2.806704 4.526142 3.218257 3.897677 3.704223 1.024439 4.406098 4.001979 3.295978 2.083183 5.327699 2.726006 4.070344 2.059146 4.620515 4.629662 2.531559 5.671630 5.634945 5.995639 3.673596 0.000000 4.805291 6.795077 6.322387 4.411372 5.689655 5.269558 2.085398 2.099089 3.330476 3.843193 4.670590 3.264284 6.732851 6.274814 1.093375 8.060866 7.605183 3.895063 5.521766 5.166221 5.931572 5.680549 0.000000 8.188051 2.832662 4.572499 4.351140 3.105419 5.221171 6.668280 8.168738 5.495003 5.835984 4.729125 7.249647 2.155836 4.811752 7.838323 1.104486 5.287797 5.794481 4.291680 4.774739 3.335618 5.715911 8.748682 0.000000 7.255098 2.724092 4.247887 4.476285 3.236706 4.335590 6.606024 7.684306 5.305284 5.262322 5.258236 6.609473 2.150457 4.017132 7.603059 1.102910 4.150234 6.207100 4.872653 5.601456 3.460053 4.559650 8.599264 1.777429 0.000000 6.830387 3.365438 2.942206 3.944874 2.541669 3.940552 6.082006 7.171555 4.774450 4.759622 4.804152 6.113704 2.207423 3.216410 7.080682 1.103342 3.646063 5.818344 4.739696 4.855038 2.266513 4.511479 8.081261 1.792519 1.803500 0.000000 4.049022 6.472838 2.894097 5.827546 5.118409 3.045016 6.617322 6.004214 5.448137 4.242343 7.276461 4.706950 5.547349 2.147608 6.790327 5.299138 1.105484 7.846274 7.679548 7.564070 4.474782 3.077094 7.844360 6.305974 5.236566 4.599533 0.000000 5.344153 5.504142 2.658311 5.456737 4.398794 3.299537 6.838119 6.833366 5.509197 4.627956 6.793011 5.526494 4.503471 2.155216 7.336977 3.869583 1.101230 7.559338 7.002869 7.019915 3.793977 3.475863 8.423890 4.797018 3.740897 3.132844 1.780021 0.000000 4.277453 5.348963 3.344725 5.365424 4.606377 2.590378 6.392141 6.044203 5.130662 4.010609 6.789216 4.708004 4.650405 2.203095 6.708588 4.456616 1.103530 7.380860 6.969656 7.274162 4.289536 2.231879 7.789815 5.523323 4.110198 4.087641 1.789115 1.799298 0.000000 C9H12ClN5O2 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 0 245.58159999999987 AuxInfo=1/0/N:17,16,11,15,14,13,10,12,9,1,8,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.1/rA:29ClO1O1NNNN2N2C3C3CC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;;;s4s7;s6s9;s4;s1s8s10;s2s5;s3s6;s7s8;s13;s14;s11;s11;s11;s5;s6;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5625068 0.3551585 0.2416114 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= 8515 NPrTT= 43170 LenC2= 7726 LenP2D= 25316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.63D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.99154353320 -1232.09319644920 0.898347084005 -1232.80344506705 -0.710248617851 -1233.25105390011 -0.447608833064 -1233.32466523032 -0.073611330207 -1233.35352865920 -0.028863428878 -1233.35757946407 -0.004050804871 -1233.35849128416 -0.000911820086 -1233.35884554610 -0.000354261942 -1233.35888568686 -0.000040140764 -1233.35890985452 -0.000024167662 -1233.35891620814 -0.000006353614 -1233.35903333723 -0.000117129091 -1233.35903310097 0.000000236257 -1233.35903373316 -0.000000632191 -1233.35903392485 -0.000000191685 -1233.35903395306 -0.000000028211 -1233.35903395517 -0.000000002109 -1233.35903395534 -0.000000000168 -1233.35903395533 0.000000000006 -1233.35903395531 0.000000000017 -1233.35903396 21 1.228602880682e+03 -5.635270636936e+03 1.804568493791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 4.29D+02 1.32D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.89D+02 2.23D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 1.01D+00 1.48D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 1.12D-03 3.49D-03. 70 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 2.52D-07 4.90D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 2.56D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 3.11D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.323 -3.095 173.326 -4.137 -4.646 95.680 362.816 2.622 305.805 -14.948 -5.466 198.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1804.800S 2018-02-15T02:50:06.000+01:00 -100.72237 -18.77012 -18.74325 -14.09004 -14.07041 -14.06342 -14.02577 -14.02413 -10.04020 -10.02361 -10.02129 -10.01498 -9.99423 -9.98966 -9.92878 -9.92850 -9.91183 -9.20124 -7.02690 -7.01377 -7.01266 -0.98776 -0.97751 -0.94648 -0.92618 -0.88801 -0.85521 -0.79870 -0.77781 -0.73966 -0.69742 -0.68369 -0.66197 -0.62782 -0.59066 -0.57228 -0.55062 -0.53321 -0.52134 -0.50547 -0.45772 -0.45041 -0.44030 -0.43712 -0.42650 -0.41747 -0.40539 -0.39560 -0.39246 -0.38932 -0.37775 -0.37471 -0.36357 -0.35508 -0.34854 -0.34028 -0.32723 -0.30685 -0.29409 -0.27775 -0.27137 -0.26300 -0.25252 -0.24124 -0.22571 -0.21544 -0.20347 -0.09112 -0.07526 -0.06190 -0.04149 -0.03192 0.02585 0.04932 0.06430 0.07513 0.08744 0.09347 0.10690 0.11311 0.11999 0.13135 0.13178 0.14093 0.14355 0.14876 0.15170 0.16130 0.16553 0.17179 0.17296 0.18071 0.19765 0.20316 0.20564 0.21936 0.23239 0.23316 0.24393 0.25818 0.25922 0.26267 0.27380 0.28291 0.28751 0.29779 0.30701 0.31346 0.32655 0.32777 0.33234 0.34870 0.36029 0.37026 0.37602 0.38121 0.38496 0.40974 0.42243 0.43362 0.45150 0.45831 0.47240 0.47329 0.49440 0.49938 0.50893 0.53986 0.54835 0.55929 0.57128 0.57567 0.59084 0.60861 0.62378 0.63999 0.65578 0.66509 0.67041 0.67498 0.70341 0.72347 0.74199 0.76008 0.76426 0.77587 0.78526 0.79421 0.81456 0.84647 0.86613 0.87580 0.88171 0.90309 0.91645 0.92578 0.93982 0.96931 0.99021 1.01142 1.02878 1.04701 1.05589 1.06463 1.09809 1.10356 1.11856 1.13749 1.15440 1.15694 1.17211 1.19310 1.21092 1.23055 1.32123 1.39285 1.43597 1.48777 1.51813 1.66450 1.69234 5.86399 5.89281 5.89856 8.79605 22.30587 22.38275 22.39842 22.45179 22.53930 22.55720 22.58481 22.60036 22.65466 31.43219 31.47049 31.47819 31.50229 31.53763 41.53042 41.54550 217.69733 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H H H -0.024025 -0.251701 -0.290681 -0.087664 -0.382770 -0.424024 -0.086692 0.051410 0.240697 0.315840 -0.620265 -0.279442 0.245298 0.255018 -0.360609 -0.764214 -0.770781 0.281517 0.274289 0.231045 0.377777 0.321677 0.256299 0.257964 0.248453 0.233238 0.267509 0.257440 0.227395 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 15 16 17 Cl O O N N N N N C C C C C C C C C -0.024025 -0.251701 -0.290681 -0.087664 -0.004992 -0.102347 -0.086692 0.051410 0.240697 0.315840 0.166587 -0.279442 0.245298 0.255018 -0.104310 -0.024559 -0.018436 0.00000 -6.70442991e-01 1.10757398e+00 3.61704245e-02 1.93322933e+02 -3.09516593e+00 1.73325814e+02 -4.13703305e+00 -4.64578579e+00 9.56802646e+01 -3.9218 -0.0016 -0.0010 0.0013 3.5520 10.2656 22.3052 46.5330 55.7639 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 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 21.5175 46.4821 55.7296 61.9794 84.7734 89.1008 98.0393 113.7652 127.2854 149.0736 176.0882 185.0295 223.0457 255.3509 280.2842 308.2972 329.8716 348.4442 362.8074 393.8953 428.0990 503.0504 505.1972 541.4122 555.8678 569.7822 595.8785 606.5085 617.9652 666.6371 721.5673 744.6357 753.6606 787.0638 836.7885 924.0988 929.5212 937.2277 980.4130 994.5090 1011.1330 1037.5006 1042.2121 1115.6332 1127.2365 1147.3000 1176.9513 1207.1309 1252.6447 1288.7637 1301.1602 1347.7266 1370.7334 1389.4607 1390.5282 1399.6437 1429.9350 1442.3386 1454.8859 1465.4260 1469.7909 1471.3221 1477.2258 1481.0563 1508.2374 1528.6791 1539.8201 1611.4560 1632.9440 2996.9856 2997.8751 2998.3138 3088.5850 3091.1662 3094.1172 3109.5012 3119.8415 3153.6314 3173.8181 3278.9815 3502.2334 5.8115 4.0581 1.4174 3.3087 3.0797 4.0573 3.5666 1.2570 1.1948 2.8223 11.0684 7.0128 5.6206 5.6881 5.1318 3.9680 4.8026 6.3584 3.6573 6.9531 4.2790 4.4860 3.8847 3.9568 4.0915 2.0635 2.4858 9.8768 3.0841 4.6187 4.7306 2.5533 2.1504 4.7239 7.3687 3.6711 4.7712 1.5425 2.3383 1.7146 2.1544 1.6536 1.6594 3.8446 1.3128 3.2519 3.3833 4.8204 3.2057 4.0177 5.5917 5.9294 1.5288 1.2170 1.2220 1.3801 2.4363 1.1168 1.0585 1.1343 1.2109 1.1228 1.6374 1.0622 2.2276 2.6151 5.4245 4.7614 5.9392 1.0366 1.0373 1.0358 1.0981 1.1005 1.0983 1.1010 1.0998 1.0992 1.0930 1.0859 1.0763 0.0016 0.0052 0.0026 0.0075 0.0130 0.0190 0.0202 0.0096 0.0114 0.0370 0.2022 0.1415 0.1647 0.2185 0.2375 0.2222 0.3079 0.4548 0.2836 0.6356 0.4620 0.6689 0.5842 0.6834 0.7449 0.3947 0.5200 2.1406 0.6939 1.2093 1.4512 0.8341 0.7196 1.7241 3.0400 1.8471 2.4288 0.7983 1.3242 0.9992 1.2978 1.0487 1.0620 2.8193 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