Gaussian 09 GINC-KIMIK2028 CBGUSER 000242435 EM64L-G09RevD.01 17-Jan-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 223.5974999999999 0 1 AuxInfo=1/0/N:13,12,11,9,8,14,7,6,15,10,16,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s6;s2s3;s7;s9s11;s7;s10;s1s4s14;s3s4s5;s8;s2;s9;s11;s12;s13;s13;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12296.inp" -scrdir="/scratch/" chk=000242435.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242435 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 6 10 18 10 16 15 16 16 26 27 8 9 8 11 13 17 12 19 14 12 20 21 22 23 24 15 25 1.7249 1.4349 1.3927 1.0248 1.3729 1.3853 1.3538 1.3939 1.3781 1.0096 1.0083 1.4114 1.4017 1.3998 1.4057 1.4944 1.0863 1.3976 1.0914 1.4286 1.395 1.0866 1.0907 1.0982 1.1005 1.0985 1.3923 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 15 16 16 26 2 2 8 8 8 11 6 6 7 6 6 12 2 2 3 7 7 12 9 9 11 7 7 7 22 22 23 10 10 15 1 1 4 3 3 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 18 18 16 16 26 27 27 8 9 9 11 13 13 7 17 17 12 19 19 3 14 14 12 20 20 11 21 21 22 23 24 23 24 24 15 25 25 4 14 14 4 5 5 128.4397 115.5103 115.9006 116.6844 115.2083 119.4587 119.727 118.2587 115.7935 123.5577 120.6071 119.8498 119.9525 120.1941 119.6264 120.7898 119.5822 118.941 121.153 119.9055 120.4454 118.1454 121.4064 119.8483 120.0989 120.0528 121.1265 119.1708 119.7025 112.4209 110.6137 112.3556 107.1899 106.8818 107.0709 116.8176 121.9626 121.2196 116.4143 119.0332 124.5516 125.315 117.4673 117.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 18 18 6 6 18 18 16 16 10 10 16 16 15 15 26 26 27 27 2 2 9 9 2 2 8 8 11 11 13 13 8 8 13 13 8 8 8 11 11 11 6 6 19 19 2 2 3 3 7 7 20 20 10 10 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 10 10 10 10 10 10 16 16 15 15 16 16 16 16 16 16 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 8 9 8 9 3 14 3 14 2 14 4 5 1 14 3 5 3 4 3 4 7 17 7 17 12 19 12 19 6 17 6 17 12 20 12 20 22 23 24 22 23 24 11 21 11 21 15 25 15 25 9 21 9 21 1 4 1 4 160.5297 -21.8137 -14.8043 162.8523 -0.6282 179.9776 174.6904 -4.7038 -179.8387 -0.4645 1.4403 -176.9268 -179.6035 0.7309 -1.5592 176.8119 -172.0108 9.4873 -10.4459 171.0521 178.0301 -2.4371 0.299 179.8318 -177.9042 2.3466 -0.3557 179.895 -0.1504 -179.6889 -179.4652 0.9963 0.065 -179.921 179.378 -0.6079 -32.4383 87.3484 -153.0596 148.2493 -91.9639 27.628 0.2701 -179.904 -179.9775 -0.1515 179.1388 -1.0273 -0.2494 179.5845 -0.1263 -179.9513 179.8596 0.0346 -179.5546 0.1029 0.6102 -179.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6565 LenP2D= 21633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.20D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00821 0.01410 0.01549 0.01563 0.01756 0.01822 0.01868 0.01889 0.01948 0.01973 0.01992 0.02001 0.02045 0.02068 0.02088 0.02118 0.02132 0.02141 0.02169 0.02224 0.04972 0.07154 0.07259 0.15243 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16064 0.16099 0.18887 0.22014 0.23271 0.23495 0.23810 0.24377 0.24984 0.25000 0.25020 0.25085 0.25316 0.26951 0.33293 0.33687 0.33860 0.34030 0.34454 0.34766 0.35218 0.35266 0.35852 0.37830 0.39810 0.41052 0.41578 0.43553 0.44353 0.44481 0.44979 0.45124 0.45960 0.46035 0.46121 0.46250 0.47804 0.48784 0.48978 0.52112 0.52988 0.59842 RFO step: Lambda=-6.44176546D-07. 1 2 3 0.00194503 0.00000293 0.00000000 0.00000179 0.00000077 0.00000077 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.45536 2.68898 2.62260 1.93177 2.58266 2.58918 2.53582 2.60385 2.59306 1.92070 1.91979 2.68924 2.68218 2.66903 2.68193 2.87116 2.07781 2.66635 2.05904 2.71623 2.66801 2.07132 2.07136 2.08702 2.09261 2.08622 2.64386 2.06220 2.29996 1.99303 1.99019 2.03504 2.00363 2.07571 2.08632 2.12115 2.02990 2.16664 2.08665 2.06809 2.10521 2.10973 2.12082 2.08522 2.07714 2.07348 2.08021 2.12949 2.10269 2.05980 2.12069 2.09611 2.08822 2.09886 2.12119 2.07489 2.08709 1.95039 1.93806 1.94286 1.87311 1.88402 1.87187 2.01488 2.13818 2.13013 2.03333 2.06224 2.18761 2.20451 2.04699 2.03169 3.12367 -0.01640 -0.01443 3.12869 -0.00072 -3.14108 3.13738 -0.00298 -3.14010 0.00021 -0.00186 3.14029 -3.14155 0.00019 0.00168 -3.14047 3.14020 -0.00089 0.00160 -3.13948 3.13965 -0.00214 -0.00340 3.13800 3.14003 0.00180 0.00001 -3.13822 0.00641 -3.13499 -3.11654 0.02524 -0.00610 3.13470 3.11681 -0.02558 -0.54245 1.54841 -2.65051 2.61823 -1.57409 0.51017 0.00021 -3.13694 3.13834 0.00119 -3.14149 0.00028 0.00135 -3.14007 0.00289 3.14001 -3.13790 -0.00078 3.14015 -0.00159 -0.00162 3.13983 0.00006 -0.00015 -0.00003 0.00001 0.00000 -0.00002 0.00020 -0.00025 0.00015 0.00005 0.00003 0.00002 0.00015 0.00005 0.00011 0.00011 0.00010 0.00007 0.00000 -0.00003 0.00006 0.00006 0.00002 0.00002 0.00003 0.00003 0.00005 0.00007 0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00004 0.00008 0.00003 0.00002 -0.00005 -0.00006 0.00003 0.00003 0.00009 -0.00007 -0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00005 0.00002 0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00009 -0.00005 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00034 -0.00011 0.00002 -0.00002 -0.00002 -0.00017 0.00033 -0.00031 0.00023 0.00008 0.00012 0.00004 0.00016 0.00011 0.00016 0.00017 0.00021 0.00020 -0.00004 -0.00007 0.00013 0.00015 0.00006 0.00012 0.00010 0.00013 0.00013 0.00018 0.00043 -0.00030 -0.00014 -0.00004 0.00000 -0.00013 0.00001 0.00011 -0.00006 0.00020 -0.00014 -0.00017 0.00006 0.00010 0.00024 -0.00020 -0.00004 0.00001 -0.00003 0.00002 0.00010 -0.00008 -0.00002 0.00005 -0.00008 0.00003 0.00000 -0.00004 0.00004 -0.00017 0.00004 -0.00022 0.00006 0.00025 0.00006 0.00010 0.00000 -0.00010 -0.00006 0.00030 -0.00024 0.00020 -0.00010 -0.00009 0.00002 -0.00021 -0.00028 -0.00050 -0.00095 -0.00027 -0.00066 0.00002 0.00065 -0.00006 0.00016 0.00027 -0.00016 -0.00005 -0.00011 -0.00021 0.00088 0.00097 -0.00130 -0.00120 -0.00028 -0.00044 -0.00006 -0.00023 0.00032 0.00062 0.00009 0.00038 -0.00004 0.00012 0.00011 0.00027 0.00012 0.00002 -0.00003 -0.00013 0.00062 0.00060 0.00057 0.00077 0.00076 0.00072 -0.00001 -0.00012 -0.00032 -0.00043 -0.00076 -0.00086 -0.00007 -0.00017 -0.00009 0.00002 0.00000 0.00012 0.00025 0.00013 0.00035 0.00023 -0.00031 -0.00027 -0.00006 0.00005 0.00000 0.00010 0.00031 -0.00031 0.00016 0.00002 -0.00004 0.00002 0.00015 -0.00003 0.00011 0.00017 0.00012 0.00001 0.00002 -0.00006 -0.00003 0.00005 0.00001 -0.00006 -0.00002 -0.00002 0.00004 0.00004 -0.00017 0.00010 0.00007 -0.00001 0.00003 -0.00017 -0.00020 0.00038 0.00019 -0.00008 -0.00011 -0.00013 0.00012 0.00001 0.00016 -0.00017 0.00001 0.00001 -0.00009 0.00008 -0.00001 0.00004 -0.00003 0.00006 -0.00004 -0.00002 0.00001 -0.00004 0.00003 -0.00008 -0.00011 -0.00015 0.00011 0.00019 0.00006 0.00010 -0.00001 -0.00009 -0.00014 0.00029 -0.00016 0.00007 0.00003 -0.00010 0.00148 0.00178 -0.00032 -0.00002 -0.00101 -0.00387 0.00079 -0.00206 -0.00167 0.00128 0.00006 -0.00030 0.00071 0.00033 -0.00086 -0.00050 0.00118 0.00085 -0.00119 -0.00151 -0.00006 0.00021 -0.00035 -0.00008 -0.00013 0.00013 0.00018 0.00045 0.00045 0.00018 0.00010 -0.00017 -0.00039 -0.00029 -0.00004 0.00007 0.00336 0.00338 0.00328 0.00300 0.00302 0.00292 -0.00013 0.00004 -0.00041 -0.00024 0.00117 0.00087 -0.00171 -0.00201 0.00024 0.00007 0.00013 -0.00003 0.00049 0.00087 0.00079 0.00117 -0.00065 -0.00039 -0.00004 0.00002 -0.00002 -0.00007 0.00063 -0.00061 0.00039 0.00011 0.00008 0.00006 0.00031 0.00008 0.00027 0.00035 0.00032 0.00021 -0.00002 -0.00013 0.00010 0.00020 0.00007 0.00006 0.00008 0.00010 0.00018 0.00022 0.00027 -0.00020 -0.00006 -0.00005 0.00003 -0.00030 -0.00019 0.00049 0.00013 0.00012 -0.00025 -0.00029 0.00018 0.00012 0.00040 -0.00037 -0.00003 0.00002 -0.00012 0.00010 0.00009 -0.00004 -0.00005 0.00011 -0.00011 0.00001 0.00001 -0.00008 0.00008 -0.00025 -0.00006 -0.00037 0.00017 0.00044 0.00012 0.00020 -0.00001 -0.00019 -0.00019 0.00059 -0.00040 0.00027 -0.00007 -0.00020 0.00150 0.00157 -0.00060 -0.00052 -0.00197 -0.00413 0.00013 -0.00204 -0.00103 0.00121 0.00023 -0.00003 0.00055 0.00028 -0.00097 -0.00072 0.00206 0.00183 -0.00249 -0.00272 -0.00034 -0.00023 -0.00041 -0.00031 0.00019 0.00075 0.00027 0.00083 0.00041 0.00031 0.00021 0.00010 -0.00028 -0.00027 -0.00007 -0.00006 0.00398 0.00398 0.00384 0.00377 0.00377 0.00364 -0.00014 -0.00009 -0.00072 -0.00067 0.00041 0.00001 -0.00178 -0.00218 0.00015 0.00009 0.00014 0.00008 0.00073 0.00100 0.00114 0.00141 3.45471 2.68860 2.62256 1.93179 2.58264 2.58911 2.53645 2.60324 2.59345 1.92081 1.91987 2.68930 2.68249 2.66911 2.68220 2.87151 2.07814 2.66656 2.05902 2.71611 2.66811 2.07152 2.07143 2.08709 2.09269 2.08632 2.64403 2.06242 2.30023 1.99282 1.99013 2.03499 2.00367 2.07541 2.08613 2.12164 2.03002 2.16676 2.08641 2.06780 2.10540 2.10984 2.12123 2.08485 2.07711 2.07350 2.08009 2.12959 2.10279 2.05976 2.12064 2.09622 2.08810 2.09886 2.12120 2.07481 2.08716 1.95014 1.93800 1.94249 1.87328 1.88446 1.87199 2.01508 2.13817 2.12994 2.03314 2.06284 2.18721 2.20478 2.04691 2.03149 3.12516 -0.01482 -0.01504 3.12816 -0.00269 3.13797 3.13751 -0.00502 -3.14113 0.00143 -0.00164 3.14026 -3.14100 0.00047 0.00070 -3.14119 -3.14093 0.00094 -0.00088 3.14098 3.13931 -0.00237 -0.00381 3.13769 3.14022 0.00255 0.00028 -3.13739 0.00682 -3.13469 -3.11634 0.02534 -0.00637 3.13444 3.11674 -0.02564 -0.53848 1.55239 -2.64667 2.62200 -1.57032 0.51381 0.00007 -3.13703 3.13762 0.00052 -3.14108 0.00028 -0.00043 3.14093 0.00304 3.14010 -3.13776 -0.00070 3.14088 -0.00059 -0.00048 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000050 0.007862 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083692e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 6 10 18 10 16 15 16 16 26 27 8 9 8 11 13 17 12 19 14 12 20 21 22 23 24 15 25 1.8285 1.4229 1.3878 1.0222 1.3667 1.3701 1.3419 1.3779 1.3722 1.0164 1.0159 1.4231 1.4193 1.4124 1.4192 1.5194 1.0995 1.411 1.0896 1.4374 1.4119 1.0961 1.0961 1.1044 1.1074 1.104 1.3991 1.0913 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001 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 6 6 10 10 15 16 16 26 2 2 8 8 8 11 6 6 7 6 6 12 2 2 3 7 7 12 9 9 11 7 7 7 22 22 23 10 10 15 1 1 4 3 3 4 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 18 18 16 16 26 27 27 8 9 9 11 13 13 7 17 17 12 19 19 3 14 14 12 20 20 11 21 21 22 23 24 23 24 24 15 25 25 4 14 14 4 5 5 131.778 114.192 114.0297 116.5994 114.7996 118.9293 119.5373 121.5331 116.3044 124.139 119.5564 118.4929 120.6199 120.8784 121.5142 119.4745 119.0113 118.8015 119.1874 122.0108 120.4755 118.0177 121.5068 120.0984 119.6459 120.2556 121.5355 118.8826 119.5814 111.7492 111.0428 111.3176 107.3214 107.9463 107.2502 115.4439 122.5086 122.0475 116.5012 118.1578 125.3411 126.3091 117.2837 116.4072 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 18 18 6 6 18 18 16 16 10 10 16 16 15 15 26 26 27 27 2 2 9 9 2 2 8 8 11 11 13 13 8 8 13 13 8 8 8 11 11 11 6 6 19 19 2 2 3 3 7 7 20 20 10 10 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 6 6 6 6 10 10 10 10 10 10 16 16 15 15 16 16 16 16 16 16 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 8 9 8 9 3 14 3 14 2 14 4 5 1 14 3 5 3 4 3 4 7 17 7 17 12 19 12 19 6 17 6 17 12 20 12 20 22 23 24 22 23 24 11 21 11 21 15 25 15 25 9 21 9 21 1 4 1 178.9728 -0.9395 -0.827 179.2607 -0.0413 180.0292 179.7588 -0.1707 -179.9147 0.0123 -0.1068 179.9254 -179.9973 0.0107 0.096 -179.9359 -180.0798 -0.0508 0.0918 180.1208 179.8886 -0.1225 -0.1948 179.7941 179.9104 0.1029 0.0007 -179.8068 0.3671 -179.6218 -178.5648 1.4463 -0.3493 179.6052 178.5798 -1.4658 -31.0802 88.7173 -151.8631 150.0135 -90.1889 29.2306 0.012 -179.7334 179.8138 0.0684 -179.994 0.0159 0.0772 180.0872 0.1657 179.9093 -179.7884 -0.0448 179.9172 -0.0909 -0.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5974999999999 AuxInfo=1/0/N:13,12,11,9,8,14,7,6,15,10,16,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s6;s2s3;s7;s9s11;s7;s10;s1s4s14;s3s4s5;s8;s2;s9;s11;s12;s13;s13;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111388 0.000000 4.497894 2.400433 0.000000 2.624031 4.201252 2.468720 0.000000 4.988269 4.761185 2.362015 2.366034 0.000000 6.481963 1.434938 2.981046 5.236111 5.205060 0.000000 8.801680 3.705798 5.311418 7.632992 7.369369 2.430009 0.000000 7.466295 2.411174 4.332345 6.494813 6.567158 1.411438 1.399793 0.000000 7.071418 2.499518 2.918590 5.365647 4.728145 1.401727 2.817127 2.443695 0.000000 4.000655 1.392651 1.372923 2.809205 3.598820 2.546224 4.947259 3.730327 3.106063 0.000000 9.244046 4.229337 5.272285 7.720316 7.036641 2.797172 1.405652 2.427748 2.432029 5.254123 0.000000 8.466447 3.754003 4.239004 6.700226 5.798808 2.411213 2.423582 2.796669 1.397555 4.490737 1.394996 0.000000 9.926325 4.915332 6.718336 8.966223 8.817891 3.800716 1.494416 2.506306 4.311489 6.229821 2.514375 3.793300 0.000000 2.691646 2.420203 2.443357 2.430916 4.116707 3.799355 6.116746 4.793992 4.508992 1.428608 6.579461 5.890898 7.276722 0.000000 1.724891 3.669803 2.773107 1.353772 3.572467 4.945310 7.327024 6.056380 5.409452 2.402977 7.646570 6.800077 8.551504 1.392338 0.000000 3.904308 3.638603 1.385290 1.393930 1.378062 4.362863 6.690856 5.702379 4.229019 2.347795 6.600987 5.493131 8.094390 2.739558 2.320168 0.000000 7.339401 2.617017 4.831358 6.739494 7.147946 2.177589 2.154252 1.086296 3.430268 3.968768 3.410159 3.882940 2.705026 4.765421 6.103936 6.140269 0.000000 5.104702 1.024794 3.294665 4.720283 5.625169 2.091860 3.919669 2.529828 3.363487 2.058275 4.719703 4.490501 4.895514 2.538319 3.918618 4.404806 2.303369 0.000000 6.618743 2.772259 2.282129 4.662777 3.778879 2.176885 3.908454 3.438948 1.091395 2.872363 3.416303 2.159915 5.402797 4.254351 4.918938 3.435269 4.342187 3.755557 0.000000 10.321274 5.315812 6.271455 8.734128 7.898058 3.883796 2.165331 3.413046 3.413295 6.325999 1.086643 2.155246 2.724982 7.662274 8.710945 7.568339 4.307959 5.784897 4.307061 0.000000 9.063829 4.643955 4.680619 7.085709 5.846160 3.398078 3.411332 3.887323 2.151412 5.182066 2.154831 1.090655 4.667420 6.597318 7.363761 5.789291 4.973592 5.456805 2.473304 2.479609 0.000000 9.763067 4.970278 6.906221 9.010013 9.070959 4.076654 2.165922 2.691972 4.842311 6.284987 3.386717 4.550275 1.098197 7.195830 8.492628 8.251165 2.489742 4.788945 5.916367 3.706892 5.494449 0.000000 10.297074 5.320114 7.257906 9.466496 9.408950 4.279206 2.145353 3.012778 4.804350 6.681379 3.053678 4.294800 1.100544 7.661304 8.978520 8.641413 3.103271 5.199741 5.874376 3.177783 5.131204 1.769638 0.000000 10.816166 5.785543 7.375152 9.696523 9.337532 4.566959 2.165339 3.393795 4.838901 7.036111 2.679766 4.054783 1.098476 8.159286 9.384154 8.735601 3.711340 5.866827 5.908288 2.475129 4.753371 1.764462 1.768507 0.000000 2.850747 2.676677 3.428165 3.401551 5.198958 4.109698 6.234861 4.850929 5.056916 2.202411 6.895249 6.388631 7.238516 1.082662 2.161810 3.822077 4.593409 2.354827 4.982826 7.979970 7.197529 7.053685 7.535777 8.196228 0.000000 5.037998 5.654046 3.277390 2.543348 1.009583 6.182865 8.361803 7.536154 5.737130 4.411367 8.034332 6.793593 9.801052 4.695918 3.882606 2.070447 8.075263 6.463832 4.784310 8.883758 6.801698 10.023434 10.403794 10.316603 5.760066 0.000000 5.898986 4.866251 2.548722 3.282497 1.008323 5.027400 6.991240 6.357084 4.328717 3.910419 6.501930 5.225425 8.447732 4.706114 4.385107 2.072153 7.054533 5.816036 3.367097 7.282251 5.142858 8.775098 9.077075 8.868586 5.776773 1.732025 0.000000 1.1114296 0.2042382 0.1743365 -10.01598 -9.99864 -9.99407 -9.95284 -9.91475 -9.91368 -9.90300 -9.90081 -9.89469 -9.89356 -9.89021 -9.18748 -7.01283 -6.99969 -6.99850 -0.92814 -0.88711 -0.84938 -0.81836 -0.78378 -0.77499 -0.71358 -0.69971 -0.67244 -0.62531 -0.60604 -0.59133 -0.55834 -0.53872 -0.50772 -0.49763 -0.47200 -0.45455 -0.44459 -0.43443 -0.42379 -0.41154 -0.40338 -0.39033 -0.38267 -0.37933 -0.36545 -0.35645 -0.34011 -0.33217 -0.31576 -0.31111 -0.30273 -0.27336 -0.25845 -0.25784 -0.24780 -0.22056 -0.21010 -0.20636 -0.18584 -0.06036 -0.04478 -0.03358 -0.01272 0.02456 0.04432 0.06666 0.07897 0.09060 0.10021 0.10629 0.10931 0.13237 0.14162 0.14675 0.15148 0.15895 0.16112 0.16905 0.17153 0.19102 0.20412 0.20607 0.21674 0.23579 0.24345 0.24826 0.25048 0.25729 0.26778 0.27631 0.28724 0.29954 0.30984 0.31128 0.31966 0.32331 0.33383 0.33464 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10.483986 5.349446 6.416115 8.855305 8.085362 3.929567 2.180482 3.428901 3.452709 6.406391 1.096093 2.180415 2.763720 7.725904 8.795038 7.717338 4.336416 5.794438 4.362962 0.000000 9.255277 4.667559 4.764630 7.176384 5.951802 3.426675 3.443502 3.897211 2.164803 5.245833 2.173185 1.096117 4.727780 6.680817 7.447889 5.884398 4.996734 5.479084 2.518242 2.505245 0.000000 9.846950 4.993030 7.118636 9.166031 9.347960 4.124569 2.184417 2.721340 4.902207 6.373052 3.429243 4.604775 1.104405 7.204148 8.560921 8.462974 2.507105 4.724752 5.969406 3.753811 5.555215 0.000000 10.376421 5.390882 7.333525 9.494800 9.467474 4.353881 2.177823 3.072393 4.876678 6.735493 3.091584 4.348495 1.107361 7.685270 8.998460 8.688928 3.167167 5.275469 5.944550 3.207544 5.185004 1.781628 0.000000 10.944705 5.819725 7.591742 9.867640 9.627632 4.622861 2.178703 3.421934 4.899794 7.136508 2.715231 4.106308 1.103979 8.199777 9.476036 8.958453 3.739981 5.835516 5.973054 2.510987 4.809501 1.786011 1.780469 0.000000 2.922905 2.693080 3.441843 3.415413 5.194519 4.108558 6.223198 4.816775 5.120266 2.223255 6.920121 6.446121 7.207631 1.091268 2.183695 3.822480 4.501963 2.329109 5.056678 8.012569 7.281773 6.960534 7.546799 8.155564 0.000000 5.058001 5.629744 3.263462 2.500517 1.016392 6.230329 8.545112 7.649268 5.780529 4.388627 8.208992 6.911360 10.033752 4.674138 3.830348 2.065247 8.184581 6.418055 4.751215 9.091530 6.918292 10.333147 10.466245 10.640626 5.745239 0.000000 5.968541 4.826444 2.523263 3.265776 1.015908 5.058163 7.171621 6.467813 4.321933 3.880680 6.658388 5.303411 8.687417 4.694550 4.356071 2.071095 7.174867 5.767202 3.239725 7.470617 5.201523 9.105081 9.135297 9.202020 5.773465 1.773460 0.000000 1.0906935 0.1997713 0.1690281 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6540 LenP2D= 21512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1103.62175692394 -1103.67880558736 -0.057048663425 -1103.88215204957 -0.203346462206 -1103.88134390815 0.000808141424 -1103.92186470929 -0.040520801141 -1103.92421038060 -0.002345671309 -1103.92438321020 -0.000172829609 -1103.92441911169 -0.000035901484 -1103.92442276832 -0.000003656631 -1103.92442320918 -0.000000440857 -1103.92442329527 -0.000000086098 -1103.92442325913 0.000000036147 -1103.92442344226 -0.000000183135 -1103.92442344613 -0.000000003868 -1103.92442344640 -0.000000000271 -1103.92442344642 -0.000000000021 -1103.92442344645 -0.000000000024 -1103.92442345 17 1.099906528340e+03 -4.763962373899e+03 1.474047904650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26637316e+00 1.15482084e-01 -1.24208847e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033204339 -0.026424093 -0.000862109 -0.000760429 0.010091079 -0.000880990 0.008646490 0.001947113 0.001087753 -0.008883804 0.012912901 0.000888882 -0.000540602 -0.007962664 -0.004039442 0.015954016 -0.018230165 -0.000872343 -0.005161444 -0.002609430 -0.002378845 0.001208074 0.007253719 0.002047655 0.008908155 0.011745451 0.004520729 0.000639116 0.002744751 -0.000675042 -0.004462438 0.001679340 -0.000530653 0.000013813 0.008597067 0.002774769 -0.010364829 -0.006164328 -0.002333750 -0.005012173 0.000544921 0.000704841 -0.023794595 0.030581493 -0.001171920 -0.001358120 -0.016413873 0.002604583 0.001392296 -0.007163413 -0.002411661 0.001170596 0.003346687 -0.000406676 0.000320353 -0.003508921 -0.001886695 -0.006092359 0.001961301 -0.000447518 0.000133034 0.003444077 0.001162504 0.001628987 -0.003518777 -0.002338910 -0.002667783 -0.002753194 0.003258252 -0.002335182 0.003136736 -0.000431695 -0.001393206 -0.006547460 0.000546360 0.008423009 -0.001258551 0.000760433 -0.008815316 0.002568233 0.001311489 0.033204339 0.008397534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.93336960440 -1103.93339350009 -0.000023895695 -1103.93339330597 0.000000194119 -1103.93339366651 -0.000000360537 -1103.93339369891 -0.000000032396 -1103.93339370784 -0.000000008934 -1103.93339370817 -0.000000000332 -1103.93339370822 -0.000000000045 -1103.93339370824 -0.000000000027 -1103.93339371 9 1.099534919135e+03 -4.744825256692e+03 1.464627832969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 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 -100.699211 -14.051687 -14.025008 -14.005060 -14.003121 -10.018737 -10.003921 -10.001003 -9.958250 -9.921728 -9.920022 -9.908274 -9.906036 -9.899958 -9.897186 -9.896083 -9.178256 -7.003972 -6.990613 -6.989728 -0.938494 -0.894769 -0.845263 -0.822714 -0.777015 -0.763563 -0.714590 -0.696730 -0.672485 -0.625471 -0.609611 -0.597023 -0.560087 -0.542842 -0.507721 -0.497828 -0.473140 -0.454088 -0.446206 -0.438566 -0.427374 -0.412075 -0.406393 -0.383955 -0.378164 -0.376227 -0.364465 -0.362030 -0.343057 -0.325274 -0.317700 -0.311688 -0.302916 -0.268343 -0.262828 -0.261039 -0.251352 -0.220390 -0.214432 -0.212041 -0.187381 -0.064147 -0.048151 -0.036762 -0.013740 -0.013428 0.041467 0.061255 0.077883 0.087683 0.097036 0.101550 0.104720 0.126710 0.139112 0.142716 0.146946 0.155361 0.158658 0.166933 0.168527 0.186442 0.201406 0.207632 0.219465 0.231099 0.240706 0.242995 0.247593 0.253042 0.265966 0.276940 0.286768 0.297782 0.306980 0.307151 0.318395 0.321293 0.327433 0.331860 0.346027 0.352551 0.360528 0.364609 0.374084 0.377620 0.385063 0.393198 0.396676 0.404879 0.411282 0.414683 0.422873 0.423643 0.431655 0.449570 0.456717 0.472536 0.484611 0.496007 0.499747 0.526941 0.533500 0.562180 0.566765 0.579666 0.611423 0.620661 0.628010 0.636577 0.644992 0.649565 0.685930 0.697266 0.702241 0.712282 0.721216 0.746796 0.780360 0.783274 0.797589 0.832898 0.844393 0.869222 0.891984 0.899909 0.926230 0.951437 0.959722 0.962294 0.974269 1.001042 1.016944 1.036484 1.064144 1.078219 1.087893 1.101408 1.127907 1.170158 1.193097 1.263890 1.269896 1.304135 1.337046 1.361872 1.394466 1.447026 1.476527 1.536460 5.879508 5.902547 5.912866 8.823268 22.290331 22.348575 22.443098 22.496116 22.551851 22.567633 22.626213 22.656355 22.679272 22.697283 22.783647 31.445767 31.495272 31.527316 31.557470 217.727395 137.016825 22.044820 22.045813 22.045279 22.045111 15.958215 15.957439 15.957044 15.956999 15.953740 15.956564 15.953822 15.955631 15.955135 15.954145 15.956104 21.398041 20.478941 20.497093 20.497906 1.828917 1.919098 1.998293 2.041306 1.611184 2.616511 1.837249 1.608428 1.782250 1.490879 1.714106 1.857463 1.514642 1.537817 1.598115 1.578567 1.546671 1.457907 1.336285 1.591077 1.484952 1.151563 1.371634 1.464862 0.990469 1.850388 1.361661 1.231599 1.176466 1.501849 1.421913 1.126620 1.401867 2.200399 2.132467 1.466991 2.080832 1.179785 1.973569 1.619885 1.526256 1.802476 1.702249 1.417986 2.804969 1.766680 1.290572 1.344461 2.144423 1.275602 1.157671 1.597351 1.340264 1.430979 1.129245 1.286300 1.683232 1.490302 1.770162 1.073777 1.371286 1.798493 1.724954 1.159530 1.189888 1.319711 1.278069 1.252523 1.437439 1.324107 1.309935 1.925069 1.307315 1.557090 1.642710 1.566481 1.418515 1.422989 1.413273 1.737755 1.745465 1.774207 1.913684 1.564317 2.188776 1.615685 1.902406 1.578038 2.796016 2.249616 1.859158 2.097442 1.840214 2.119253 2.261270 1.685814 2.821715 2.181832 1.888455 2.236509 2.282893 1.818807 2.575474 3.630838 2.100578 2.701577 2.616876 2.168558 2.937792 2.291023 2.546155 2.133817 2.453444 2.268795 2.980352 2.633473 2.798379 2.504797 2.606403 2.668657 2.667185 2.661695 2.886552 2.736776 2.950266 2.890956 3.001294 2.670296 2.912298 2.799519 2.825496 2.724171 2.815969 2.928541 2.757930 2.730576 2.880400 2.998267 3.040415 2.674325 2.575787 2.657753 2.841868 2.771742 3.413400 2.867437 3.844175 3.974280 3.231115 3.951287 16.519064 16.519808 16.578291 34.867672 57.408357 57.406879 57.398804 57.399400 57.412416 57.408117 57.395602 57.389156 57.390338 57.395899 57.382575 80.072076 80.071140 80.072406 80.070649 561.935932 1.099534919135D+03 PT1363.700S 2018-01-17T10:13:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H 0.018440 -0.488181 -0.142208 -0.035157 -0.571165 0.483424 0.513728 -0.643175 -0.347242 0.310345 -0.440020 -0.214158 -0.823981 -0.356346 -0.147642 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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1.22400 0.97484 1.00999 1.09240 0.91557 1.79101 1.79450 1.80181 0.22819 0.22790 0.22790 0.77405 0.81853 0.90558 0.74005 0.79786 0.97223 1.15907 0.83118 0.81752 0.76057 0.96359 0.98777 1.18097 0.11272 0.18215 0.47111 1.15960 0.83045 0.87303 0.73616 1.02125 1.01249 0.93907 0.12458 0.11318 0.32662 1.15965 0.83044 0.87951 0.71898 1.09688 0.93447 0.93099 0.23274 -0.06931 0.30414 1.15906 0.83136 0.82318 0.72347 1.00312 0.95778 1.19608 0.18217 0.18193 0.52603 1.17440 0.81407 0.76653 0.30559 0.83093 0.92999 0.80677 -0.08274 -0.19469 0.19298 1.17443 0.81405 0.75987 0.37366 0.90339 0.91263 0.75326 -0.18952 -0.19626 0.19604 1.17431 0.81403 0.74231 0.58184 0.91110 0.91290 0.81178 0.16481 0.24042 0.27724 1.17434 0.81407 0.75095 0.55203 0.95773 0.89786 0.77564 0.08296 0.10174 0.24141 1.17441 0.81420 0.77851 0.23482 0.86898 0.89559 0.78495 0.00278 -0.04048 0.18219 1.17438 0.81410 0.74960 0.55284 0.93029 0.90622 0.78040 0.19641 0.06476 0.25593 1.17442 0.81410 0.75526 0.52959 0.91600 0.93748 0.74944 -0.05622 0.13917 0.24907 1.17420 0.81433 0.72357 0.73169 0.89229 0.91395 0.92507 0.18089 0.22072 0.23340 1.17422 0.81423 0.73927 0.49520 0.87672 0.92593 0.86374 -0.04505 0.21941 0.27866 1.17448 0.81412 0.76234 0.54129 0.85798 0.86156 0.80054 0.09551 -0.00503 0.22603 1.17443 0.81431 0.78570 0.22805 0.87891 0.86625 0.78593 0.27826 0.01695 0.18419 0.51618 0.26455 0.49850 0.19144 0.50720 0.18523 0.51600 0.25217 0.51625 0.26311 0.51040 0.26662 0.50697 0.25609 0.50998 0.26332 0.50882 0.24198 0.48727 0.17372 0.48884 0.18112 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 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H -0.040249 -0.466654 -0.136444 -0.018484 -0.584172 0.456154 0.498448 -0.630733 -0.348719 0.304051 -0.424920 -0.208308 -0.810110 -0.342317 -0.128799 -0.012968 0.219269 0.310062 0.307573 0.231826 0.220632 0.222976 0.236939 0.226697 0.249200 0.339009 0.330042 0.00000 -1.34238797e+00 2.73458689e-01 6.96276331e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4120 0.6951 0.1770 3.4866 -107.4853 -81.4851 -106.0655 12.9768 1.2334 2.2970 -9.1400 16.8602 -7.7202 12.9768 1.2334 2.2970 -214.9706 78.5072 20.6975 -12.6595 58.9333 14.3298 -22.1787 10.8811 9.5012 0.0046 -6633.9473 -1105.9844 -138.7754 407.3419 93.2789 327.0606 -39.9177 67.2715 -72.9786 -1177.1644 -1166.7744 -258.6232 -12.6826 31.6986 76.4831 0 -1103.9333937 6.257E-9 9.815E-5 -6.7953956,12.5351625,-5.7397669,9.6479598,0.9169897,1.70777 C01 [X(C11H11Cl1N4)] -1.342388 0.2734587 0.0696276 @ 0.000072405 -0.000013459 -0.000006145 -0.000086313 0.000133253 0.000003700 0.000035037 0.000003080 0.000033416 -0.000132559 0.000379788 0.000017626 0.000047053 0.000208052 0.000088221 0.000230729 -0.000308972 -0.000001930 -0.000019649 -0.000094293 0.000009406 -0.000028949 0.000211239 -0.000037390 0.000011763 0.000143165 0.000060133 -0.000020503 -0.000008412 -0.000123258 0.000058789 0.000047691 0.000012371 -0.000039755 0.000035708 0.000008749 -0.000140350 -0.000113428 -0.000015017 -0.000083720 0.000103301 0.000049479 -0.000049569 -0.000211960 -0.000040774 0.000118531 -0.000339417 0.000019482 0.000033515 -0.000097826 -0.000027706 -0.000007517 -0.000009472 0.000004465 0.000010947 -0.000019259 -0.000043815 -0.000059017 0.000021943 -0.000004278 0.000005575 0.000023255 0.000012503 0.000052678 -0.000024109 0.000011169 -0.000008924 0.000019016 0.000031383 0.000008253 0.000048872 -0.000021342 -0.000003939 -0.000069288 0.000032371 0.000063661 -0.000047050 -0.000029454 -0.000068174 -0.000021418 -0.000043364 223.5974999999999 AuxInfo=1/0/N:13,12,11,9,8,14,7,6,15,10,16,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s6;s2s3;s7;s9s11;s7;s10;s1s4s14;s3s4s5;s8;s2;s9;s11;s12;s13;s13;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242435 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5974999999999 0 1 AuxInfo=1/0/N:13,12,11,9,8,14,7,6,15,10,16,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s6;s2s3;s7;s9s11;s7;s10;s1s4s14;s3s4s5;s8;s2;s9;s11;s12;s13;s13;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22644.inp" -scrdir="/scratch/" chk=000242435-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242435 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000431 0.000100 0.149700 0.033241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.185003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.7290947915 190 440 190 61 61 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 27 27 27 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 0 223.5974999999999 AuxInfo=1/0/N:13,12,11,9,8,14,7,6,15,10,16,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s6;s2s3;s7;s9s11;s7;s10;s1s4s14;s3s4s5;s8;s2;s9;s11;s12;s13;s13;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.199310 0.000000 4.582848 2.391189 0.000000 2.708100 4.187668 2.451873 0.000000 5.042859 4.732217 2.341752 2.337370 0.000000 6.579228 1.422949 3.031245 5.259756 5.244734 0.000000 8.920855 3.734119 5.453207 7.733460 7.535226 2.474117 0.000000 7.553275 2.417572 4.428298 6.550525 6.666784 1.423085 1.412389 0.000000 7.223616 2.511217 2.964817 5.410123 4.764149 1.419347 2.861659 2.456100 0.000000 4.093867 1.387820 1.366684 2.800205 3.574760 2.565587 5.017376 3.769414 3.147281 0.000000 9.393398 4.253504 5.400861 7.822398 7.194588 2.833503 1.419215 2.433412 2.463328 5.323098 0.000000 8.632572 3.771576 4.330050 6.781913 5.905387 2.436197 2.452994 2.801102 1.410972 4.549007 1.411852 0.000000 10.034407 4.961473 6.890990 9.089527 9.028272 3.865037 1.519353 2.547407 4.380800 6.316077 2.556539 3.850679 0.000000 2.777629 2.422019 2.446850 2.435163 4.103448 3.807304 6.149450 4.796921 4.565747 1.437369 6.631986 5.955425 7.308656 0.000000 1.828497 3.664820 2.754426 1.341896 3.535011 4.957522 7.385397 6.080540 5.457971 2.398201 7.716516 6.868747 8.618206 1.399069 0.000000 3.977470 3.614721 1.370133 1.377898 1.372186 4.396062 6.823145 5.781489 4.270622 2.328508 6.728235 5.585851 8.258922 2.731329 2.291374 0.000000 7.379139 2.614123 4.921211 6.779304 7.243369 2.184936 2.170284 1.099531 3.449988 3.991924 3.428928 3.900628 2.741570 4.731727 6.101559 6.209941 0.000000 5.152659 1.022248 3.270274 4.682117 5.578495 2.064451 3.907619 2.496252 3.376600 2.031368 4.720141 4.500258 4.891724 2.501854 3.886506 4.359843 2.237599 0.000000 6.768685 2.758587 2.246606 4.670001 3.737753 2.170286 3.951138 3.439349 1.089596 2.879122 3.458563 2.192700 5.470228 4.304646 4.949484 3.416449 4.343339 3.756447 0.000000 10.483986 5.349446 6.416115 8.855306 8.085363 3.929567 2.180483 3.428902 3.452709 6.406392 1.096094 2.180415 2.763721 7.725904 8.795038 7.717338 4.336416 5.794439 4.362962 0.000000 9.255277 4.667559 4.764630 7.176385 5.951803 3.426675 3.443503 3.897212 2.164804 5.245833 2.173185 1.096118 4.727781 6.680817 7.447889 5.884399 4.996735 5.479084 2.518242 2.505246 0.000000 9.846950 4.993030 7.118636 9.166031 9.347961 4.124570 2.184417 2.721341 4.902208 6.373052 3.429244 4.604776 1.104406 7.204148 8.560921 8.462975 2.507105 4.724753 5.969407 3.753812 5.555216 0.000000 10.376421 5.390883 7.333526 9.494801 9.467475 4.353881 2.177823 3.072393 4.876678 6.735493 3.091585 4.348495 1.107361 7.685270 8.998460 8.688929 3.167167 5.275469 5.944550 3.207544 5.185005 1.781628 0.000000 10.944704 5.819725 7.591742 9.867640 9.627633 4.622861 2.178702 3.421934 4.899794 7.136507 2.715231 4.106308 1.103978 8.199777 9.476036 8.958453 3.739980 5.835516 5.973054 2.510987 4.809501 1.786011 1.780468 0.000000 2.922905 2.693080 3.441844 3.415414 5.194519 4.108559 6.223198 4.816775 5.120266 2.223255 6.920121 6.446122 7.207631 1.091269 2.183696 3.822480 4.501963 2.329109 5.056678 8.012570 7.281774 6.960534 7.546799 8.155564 0.000000 5.058001 5.629744 3.263462 2.500518 1.016392 6.230330 8.545113 7.649269 5.780529 4.388627 8.208992 6.911361 10.033753 4.674138 3.830348 2.065247 8.184582 6.418055 4.751216 9.091530 6.918292 10.333148 10.466246 10.640626 5.745240 0.000000 5.968541 4.826444 2.523263 3.265776 1.015908 5.058162 7.171621 6.467813 4.321932 3.880680 6.658387 5.303411 8.687416 4.694549 4.356071 2.071095 7.174867 5.767202 3.239724 7.470617 5.201522 9.105081 9.135297 9.202019 5.773465 1.773461 0.000000 C11H11ClN4 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 0 223.5974999999999 AuxInfo=1/0/N:13,12,11,9,8,14,7,6,15,10,16,1,5,2,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:27ClNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s2;;s6s7;s6;s2s3;s7;s9s11;s7;s10;s1s4s14;s3s4s5;s8;s2;s9;s11;s12;s13;s13;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0906933 0.1997713 0.1690281 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= 7503 NPrTT= 38043 LenC2= 6540 LenP2D= 21512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1103.64662048791 -1103.68491869677 -0.038298208859 -1103.88573272682 -0.200814030049 -1103.88612763639 -0.000394909569 -1103.93039712526 -0.044269488873 -1103.93289609550 -0.002498970239 -1103.93317746167 -0.000281366172 -1103.93321210926 -0.000034647587 -1103.93321879662 -0.000006687360 -1103.93334338112 -0.000124584502 -1103.93334346156 -0.000000080438 -1103.93334351291 -0.000000051350 -1103.93334366630 -0.000000153391 -1103.93334367352 -0.000000007222 -1103.93334367407 -0.000000000542 -1103.93334367413 -0.000000000062 -1103.93334367415 -0.000000000025 -1103.93334367 17 1.099535045584e+03 -4.744825345506e+03 1.464627861457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.57D+02 1.97D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.28D+02 2.31D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 5.84D-01 1.41D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 7.37D-04 5.45D-03. 64 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.37D-07 3.47D-05. 13 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.46D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 2.25D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.793 -1.675 178.427 -0.264 -0.115 65.398 483.673 -2.430 379.070 -0.255 -0.015 97.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1341.400S 2018-01-17T10:18:54.000+01:00 -100.69920 -14.05170 -14.02500 -14.00507 -14.00313 -10.01874 -10.00393 -10.00100 -9.95825 -9.92173 -9.92001 -9.90827 -9.90603 -9.89995 -9.89718 -9.89608 -9.17825 -7.00397 -6.99061 -6.98972 -0.93850 -0.89477 -0.84526 -0.82271 -0.77701 -0.76356 -0.71459 -0.69673 -0.67249 -0.62547 -0.60961 -0.59702 -0.56009 -0.54284 -0.50772 -0.49783 -0.47314 -0.45408 -0.44620 -0.43857 -0.42737 -0.41208 -0.40639 -0.38396 -0.37816 -0.37623 -0.36446 -0.36203 -0.34306 -0.32527 -0.31770 -0.31169 -0.30292 -0.26834 -0.26283 -0.26104 -0.25135 -0.22039 -0.21444 -0.21204 -0.18739 -0.06415 -0.04815 -0.03676 -0.01374 -0.01343 0.04146 0.06125 0.07788 0.08769 0.09703 0.10154 0.10472 0.12671 0.13911 0.14272 0.14695 0.15535 0.15865 0.16693 0.16852 0.18644 0.20141 0.20762 0.21946 0.23111 0.24070 0.24302 0.24759 0.25303 0.26596 0.27694 0.28677 0.29777 0.30699 0.30716 0.31839 0.32128 0.32744 0.33186 0.34602 0.35254 0.36052 0.36461 0.37409 0.37762 0.38506 0.39319 0.39668 0.40489 0.41137 0.41475 0.42288 0.42364 0.43166 0.44955 0.45671 0.47254 0.48459 0.49600 0.49976 0.52692 0.53350 0.56218 0.56674 0.57967 0.61143 0.62063 0.62802 0.63657 0.64502 0.64955 0.68597 0.69726 0.70223 0.71231 0.72121 0.74680 0.78032 0.78324 0.79757 0.83287 0.84436 0.86921 0.89199 0.89992 0.92624 0.95143 0.95972 0.96225 0.97429 1.00102 1.01696 1.03650 1.06413 1.07821 1.08789 1.10136 1.12788 1.17013 1.19304 1.26388 1.26988 1.30412 1.33704 1.36186 1.39445 1.44706 1.47654 1.53647 5.87947 5.90254 5.91285 8.82324 22.29033 22.34857 22.44310 22.49611 22.55186 22.56764 22.62621 22.65636 22.67927 22.69729 22.78365 31.44577 31.49526 31.52731 31.55746 217.72740 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 Cl N N N N C C C C C C C C C C C H H H H H H H H H H H -0.040303 -0.466767 -0.136443 -0.018528 -0.584178 0.456316 0.498549 -0.630727 -0.348901 0.304041 -0.424991 -0.208362 -0.810103 -0.342390 -0.128657 -0.012892 0.219284 0.310087 0.307626 0.231849 0.220647 0.222968 0.236935 0.226690 0.249224 0.338999 0.330028 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 Cl N N N N C C C C C C C C C C C -0.040303 -0.156681 -0.136443 -0.018528 0.084849 0.456316 0.498549 -0.411443 -0.041275 0.304041 -0.193142 0.012285 -0.123510 -0.093166 -0.128657 -0.012892 0.00000 -1.36063543e+00 1.72078857e-01 2.34091323e-02 2.81793230e+02 -1.67457271e+00 1.78427045e+02 -2.63711526e-01 -1.15459938e-01 6.53982830e+01 -45.4372 -7.7855 -6.0030 -0.0012 0.0009 0.0016 1.3882 30.1830 40.8519 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 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 -45.2668 30.1756 40.8068 84.9523 150.5984 178.4533 192.3590 196.5041 210.8730 217.7516 258.9752 281.5614 369.3458 389.0063 440.8680 454.7707 475.7290 514.7046 529.7369 553.1008 567.6541 592.4162 605.0743 636.9649 661.9342 683.0131 702.0897 759.8922 761.5226 799.6907 806.5354 836.8457 869.4911 903.8234 917.3403 940.3853 973.0092 985.9972 994.4381 1004.8953 1047.0173 1090.5671 1109.0720 1153.5497 1179.5577 1186.0844 1245.8567 1276.1037 1310.7067 1338.7322 1383.2051 1397.9772 1405.3878 1431.4718 1465.7394 1472.6308 1479.5918 1485.6223 1503.5808 1553.1935 1579.4669 1606.0602 1614.2605 1623.6478 2976.2887 3057.6773 3084.7210 3094.3602 3124.8517 3148.6941 3186.6691 3203.4477 3534.6419 3562.5663 3720.7469 1.0131 4.2774 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