Gaussian 09 GINC-KIMIK2020 CBGUSER 000253693 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 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,12,14,6,9,7,10,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s6;s1;s5s8;s2s6s8;s3s7s9;s6;s12;s4s13;s1;s12;s13;s14;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11399.inp" -scrdir="/scratch/" chk=000253693.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 000253693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 12 12 13 13 14 15 15 15 8 15 10 11 7 14 9 19 20 7 10 12 11 9 10 11 13 16 14 17 18 21 22 23 1.3849 1.4553 1.2138 1.2041 1.3555 1.3586 1.3872 1.0133 1.0128 1.409 1.5012 1.4024 1.509 1.3683 1.4769 1.5189 1.3965 1.0962 1.4053 1.0893 1.0984 1.0912 1.0978 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 9 19 7 7 10 4 4 6 1 1 9 5 5 8 2 2 6 3 3 7 6 6 13 12 12 14 4 4 13 1 1 1 21 21 22 1 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 14 14 14 15 15 15 15 15 15 15 14 19 20 20 10 12 12 6 11 11 9 10 10 8 11 11 6 8 8 7 9 9 13 16 16 14 17 17 13 18 18 21 22 23 22 23 23 115.4201 118.1639 117.4669 116.9586 115.337 122.2619 118.3591 119.3735 122.7421 116.2041 121.0515 115.8393 120.0415 123.9591 123.1955 115.4947 121.2988 120.6041 124.2275 115.1493 124.9092 120.3542 114.7126 119.3772 119.3268 121.2959 118.6769 120.801 120.5221 122.6683 115.7105 121.621 110.2348 109.8013 101.5926 111.8193 111.7985 111.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 14 14 7 7 19 19 20 20 10 10 12 12 7 7 12 12 7 7 10 10 4 4 6 6 1 1 10 10 1 1 9 9 5 5 8 8 6 6 16 16 12 12 17 17 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 8 8 15 15 15 7 7 14 14 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 10 21 22 23 6 11 13 18 8 11 8 11 4 11 4 11 2 8 2 8 13 16 13 16 3 9 3 9 5 11 5 11 2 6 2 6 3 7 3 7 14 17 14 17 4 18 4 18 -130.6351 53.7832 58.8612 -64.763 177.5222 0.7204 -178.7298 0.3255 -179.8319 -158.4369 22.7544 -14.7779 166.4134 177.8624 -2.7134 -1.2735 178.1506 177.3425 -4.1837 -3.53 174.9438 0.7756 -179.3038 -178.3859 1.5346 12.9952 -168.7909 -166.465 11.7489 14.579 -166.6795 -170.0326 8.7089 -5.2453 176.3434 179.5497 1.1385 -17.6602 164.0371 163.5065 -14.7961 0.1884 -179.9043 -179.7305 0.1767 -0.7758 179.3908 179.3167 -0.5167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5238 LenP2D= 18187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.70D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00578 0.00910 0.01196 0.01546 0.01686 0.01744 0.01783 0.01826 0.01961 0.02061 0.02083 0.02105 0.02113 0.02187 0.02816 0.03800 0.04331 0.09517 0.10455 0.15079 0.15347 0.15950 0.16002 0.16004 0.16041 0.16545 0.17080 0.21346 0.22137 0.23588 0.24542 0.24855 0.24927 0.24940 0.25042 0.25246 0.25590 0.29277 0.30402 0.31384 0.31557 0.33867 0.33992 0.34111 0.34195 0.34840 0.35422 0.36002 0.39676 0.43467 0.44293 0.44535 0.45479 0.45557 0.47618 0.47851 0.51308 0.52491 0.52964 0.56069 0.74096 1.00548 RFO step: Lambda=-1.41620993D-08. 1 2 3 0.00191175 0.00000444 0.00000000 0.00000396 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64402 2.79840 2.42511 2.39759 2.58011 2.57827 2.58454 1.93049 1.92278 2.69232 2.84907 2.67081 2.83902 2.64981 2.75456 2.82388 2.66715 2.06752 2.67573 2.06777 2.07043 2.08561 2.07781 2.08066 2.11537 2.04722 2.05674 2.09256 2.13388 2.14235 2.06223 2.07857 2.15508 2.05036 2.07774 1.98004 2.18400 2.11755 2.12409 2.01581 2.14329 2.08503 2.15669 2.04144 2.16074 2.07954 2.04284 2.07617 2.07003 2.13698 2.07284 2.11449 2.09586 2.15281 2.02000 2.11037 1.93112 1.93548 1.81535 1.90652 1.92975 1.94459 -2.84445 0.35724 0.93499 -1.18346 3.00752 0.00154 -3.13666 0.00312 -3.13996 3.13770 -0.00486 -0.00608 3.13454 -3.13795 0.00021 -0.00528 3.13287 3.09931 -0.03580 -0.03327 3.11480 0.00435 -3.13561 3.13735 -0.00261 0.00215 -3.12701 -3.13621 0.01782 0.01831 -3.12224 3.10237 -0.03818 -0.00350 3.13131 -3.08055 0.05427 0.01338 -3.14005 -3.12920 0.00056 -0.00012 -3.14078 3.13978 -0.00088 -0.00385 3.13932 3.13682 -0.00320 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00010 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00001 -0.00003 -0.00044 0.00000 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00019 -0.00024 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00008 0.00015 0.00017 -0.00015 0.00011 0.00419 0.00493 0.00196 0.00194 0.00177 0.00004 0.00005 0.00004 0.00001 0.00010 0.00005 -0.00018 -0.00023 0.00001 0.00001 -0.00010 -0.00010 -0.00050 -0.00035 -0.00039 -0.00024 0.00007 0.00009 -0.00004 -0.00002 0.00011 0.00015 0.00011 0.00016 0.00027 0.00032 -0.00045 -0.00039 -0.00009 -0.00025 0.00069 0.00054 0.00013 0.00008 0.00007 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00007 -0.00004 -0.00007 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00009 0.00010 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00006 -0.00001 0.00002 0.00003 -0.00105 -0.00126 0.00062 0.00063 0.00060 0.00007 -0.00013 -0.00001 -0.00009 0.00011 0.00007 0.00002 -0.00001 -0.00008 0.00012 -0.00009 0.00011 0.00003 0.00004 0.00004 0.00005 0.00005 0.00003 0.00004 0.00002 0.00009 0.00006 -0.00010 -0.00013 -0.00005 -0.00002 0.00015 0.00019 0.00003 0.00003 -0.00019 -0.00020 -0.00001 0.00001 -0.00005 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00005 0.00000 0.00008 0.00006 0.00009 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00002 -0.00003 -0.00031 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00010 -0.00013 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00004 0.00009 0.00016 -0.00012 0.00014 0.00314 0.00367 0.00258 0.00257 0.00237 0.00011 -0.00008 0.00004 -0.00007 0.00021 0.00012 -0.00015 -0.00024 -0.00007 0.00013 -0.00019 0.00001 -0.00047 -0.00031 -0.00035 -0.00019 0.00011 0.00012 0.00000 0.00001 0.00020 0.00021 0.00001 0.00003 0.00021 0.00031 -0.00030 -0.00020 -0.00006 -0.00022 0.00050 0.00034 0.00011 0.00010 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00001 -0.00008 0.00004 2.64408 2.79849 2.42509 2.39755 2.58012 2.57826 2.58453 1.93050 1.92280 2.69231 2.84911 2.67082 2.83903 2.64980 2.75456 2.82397 2.66716 2.06752 2.67574 2.06777 2.07043 2.08570 2.07779 2.08063 2.11506 2.04721 2.05678 2.09252 2.13388 2.14236 2.06222 2.07857 2.15510 2.05034 2.07774 1.98014 2.18387 2.11756 2.12410 2.01578 2.14330 2.08502 2.15672 2.04142 2.16076 2.07955 2.04281 2.07618 2.07003 2.13698 2.07284 2.11448 2.09586 2.15281 2.02000 2.11037 1.93089 1.93544 1.81544 1.90668 1.92963 1.94473 -2.84131 0.36090 0.93757 -1.18089 3.00989 0.00165 -3.13674 0.00316 -3.14004 3.13791 -0.00474 -0.00623 3.13430 -3.13802 0.00033 -0.00547 3.13288 3.09885 -0.03611 -0.03362 3.11461 0.00447 -3.13549 3.13735 -0.00260 0.00234 -3.12680 -3.13620 0.01784 0.01852 -3.12193 3.10208 -0.03838 -0.00356 3.13109 -3.08005 0.05461 0.01349 -3.13995 -3.12917 0.00057 -0.00010 -3.14078 3.13979 -0.00089 -0.00394 3.13933 3.13675 -0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.009639 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.303536e-08 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 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 12 12 13 13 14 15 15 15 8 15 10 11 7 14 9 19 20 7 10 12 11 9 10 11 13 16 14 17 18 21 22 23 1.3992 1.4808 1.2833 1.2688 1.3653 1.3644 1.3677 1.0216 1.0175 1.4247 1.5077 1.4133 1.5023 1.4022 1.4577 1.4943 1.4114 1.0941 1.4159 1.0942 1.0956 1.1037 1.0995 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 9 9 19 7 7 10 4 4 6 1 1 9 5 5 8 2 2 6 3 3 7 6 6 13 12 12 14 4 4 13 1 1 1 21 21 22 1 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 14 14 14 15 15 15 15 15 15 15 14 19 20 20 10 12 12 6 11 11 9 10 10 8 11 11 6 8 8 7 9 9 13 16 16 14 17 17 13 18 18 21 22 23 22 23 23 121.2018 117.2971 117.8423 119.8951 122.2625 122.7475 118.1571 119.0935 123.4771 117.477 119.0457 113.4482 125.1342 121.3267 121.7013 115.4972 122.8015 119.4636 123.5691 116.9661 123.8014 119.1489 117.0459 118.9559 118.6042 122.4398 118.7648 121.1512 120.084 123.3472 115.7374 120.9154 110.6453 110.8948 104.0118 109.2358 110.5668 111.4168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 14 14 7 7 19 19 20 20 10 10 12 12 7 7 12 12 7 7 10 10 4 4 6 6 1 1 10 10 1 1 9 9 5 5 8 8 6 6 16 16 12 12 17 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 8 8 15 15 15 7 7 14 14 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 9 10 21 22 23 6 11 13 18 8 11 8 11 4 11 4 11 2 8 2 8 13 16 13 16 3 9 3 9 5 11 5 11 2 6 2 6 3 7 3 7 14 17 14 17 4 18 4 -162.975 20.4681 53.571 -67.8073 172.318 0.0884 -179.7174 0.1789 -179.9067 179.7771 -0.2785 -0.3483 179.5961 -179.7913 0.0118 -0.3027 179.5003 177.5775 -2.051 -1.9065 178.4651 0.2495 -179.6573 179.7571 -0.1497 0.1231 -179.1644 -179.6917 1.0208 1.0491 -178.8912 177.7529 -2.1874 -0.2008 179.4109 -176.5026 3.1092 0.7666 -179.9114 -179.2897 0.0323 -0.007 -179.9535 179.8961 -0.0505 -0.2204 179.8695 179.7267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,13,12,14,6,9,7,10,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s6;s1;s5s8;s2s6s8;s3s7s9;s6;s12;s4s13;s1;s12;s13;s14;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861369 0.000000 4.663495 5.386519 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3.444691 5.280379 0.000000 7.219651 4.919226 6.147300 3.423713 7.537017 3.436112 3.862422 5.949207 6.206123 4.703341 5.364507 2.187958 1.094218 2.180703 7.617883 2.564350 0.000000 7.564272 6.123797 4.817718 2.088091 6.958550 3.872134 3.305075 6.167275 5.838049 5.379681 4.540007 3.435882 2.190738 1.095625 8.376828 4.371718 2.527346 0.000000 3.701828 5.703858 2.295165 4.896607 1.021574 4.772754 4.019356 3.325574 2.054078 4.546273 2.527629 6.164666 6.782272 6.201822 5.141536 6.883939 7.876467 6.966304 0.000000 2.326704 4.975263 3.721221 5.793164 1.017490 4.858761 4.617244 2.630110 2.071958 4.079883 3.364154 6.255495 7.188503 6.945863 3.667821 6.723373 8.251995 7.867811 1.785666 0.000000 2.136227 2.788888 6.245077 6.625188 4.515994 4.454724 5.324304 2.786401 3.984700 3.064614 5.162815 5.263702 6.599842 7.143198 1.103660 5.048756 7.368278 8.218929 5.496312 4.172896 0.000000 2.136193 2.452273 6.535828 6.807704 4.786737 4.498536 5.487933 2.882274 4.207112 3.005067 5.400505 5.232768 6.627490 7.264936 1.099532 4.907905 7.357657 8.359589 5.802341 4.416293 1.796283 0.000000 2.048106 3.931260 6.723871 7.625579 4.447161 5.563564 6.263728 3.349566 4.357539 4.090893 5.778881 6.536289 7.879275 8.308359 1.101036 6.379051 8.711678 9.391847 5.436736 3.764858 1.812214 1.818068 0.000000 0.9564228 0.5249262 0.3404956 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5228 LenP2D= 18085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.32D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.884213277137 -719.942813104762 -0.058599827625 -720.036049129238 -0.093236024477 -719.507905460193 0.528143669045 -720.054628696416 -0.546723236223 -720.102287333068 -0.047658636652 -720.106194617054 -0.003907283986 -720.106563570630 -0.000368953576 -720.106582331140 -0.000018760510 -720.106585189425 -0.000002858285 -720.106586201279 -0.000001011854 -720.106561483769 0.000024717510 -720.106561578292 -0.000000094523 -720.106561541341 0.000000036951 -720.106561617388 -0.000000076046 -720.106561626543 -0.000000009155 -720.106561627130 -0.000000000588 -720.106561627175 -0.000000000044 -720.106561627173 0.000000000002 -720.106561627 19 7.176055900595e+02 -3.587977125415e+03 1.197799477540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52576028e-01 -4.89118836e-01 5.68800398e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004007309 0.007981546 -0.003807588 -0.019501111 -0.085879791 0.000782735 0.015984798 0.081574724 -0.019536361 0.006644390 0.008749526 -0.001687900 0.003447605 -0.010134224 -0.014173328 -0.005372488 -0.001265164 0.002226367 0.003243070 0.006899218 -0.001273097 0.005250429 -0.018110214 -0.004738449 0.010240738 0.026381765 0.008067338 0.016485188 0.086959850 -0.004038984 -0.023964243 -0.081699744 0.020136104 -0.003348510 -0.012304761 0.000508928 0.008715295 -0.003529529 0.000424212 0.005146783 0.007146047 -0.000001111 -0.012688298 -0.009769913 -0.006909601 -0.001385588 0.001468263 -0.000122642 0.003096545 -0.001560563 0.000303540 -0.001480661 -0.001261788 0.000260211 0.007584181 0.009363950 0.001802676 -0.007712810 -0.004993686 0.002755801 -0.000204357 0.001497072 0.009679804 -0.000929000 -0.002508901 0.002940294 -0.005244649 -0.005003685 0.006401048 0.086959850 0.022042117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.127288290527 -720.127299838979 -0.000011548452 -720.127298106759 0.000001732221 -720.127299951372 -0.000001844613 -720.127299954629 -0.000000003257 -720.127299985600 -0.000000030971 -720.127299987092 -0.000000001493 -720.127299987235 -0.000000000143 -720.127299987249 -0.000000000014 -720.127299987250 -0.000000000001 -720.127299987 10 7.168429792714e+02 -3.567383236349e+03 1.188069212016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -18.811295 -18.774724 -18.761675 -14.036850 -14.018217 -10.008130 -10.002578 -9.981817 -9.979576 -9.968353 -9.955010 -9.952679 -9.946858 -9.938309 -9.936926 -0.985959 -0.969470 -0.948573 -0.885872 -0.866657 -0.768073 -0.745484 -0.708229 -0.657811 -0.637060 -0.599686 -0.585208 -0.547999 -0.522263 -0.502926 -0.480249 -0.460461 -0.450913 -0.438239 -0.426861 -0.417893 -0.402310 -0.395983 -0.380916 -0.376382 -0.366023 -0.359079 -0.354623 -0.353473 -0.320507 -0.306603 -0.282471 -0.272633 -0.260025 -0.229987 -0.224015 -0.211272 -0.190549 -0.146232 -0.090715 -0.054724 -0.014613 0.018730 0.034761 0.076063 0.086909 0.100735 0.108315 0.116138 0.117443 0.131676 0.141418 0.160044 0.172250 0.173722 0.176351 0.187608 0.195001 0.212214 0.218597 0.226711 0.235685 0.245058 0.250944 0.261007 0.270093 0.275769 0.287287 0.296045 0.304685 0.308296 0.326727 0.333025 0.338147 0.344586 0.352244 0.354196 0.358655 0.377140 0.393031 0.399603 0.410706 0.425781 0.432068 0.437608 0.445527 0.455967 0.468053 0.484396 0.501313 0.506156 0.522886 0.536125 0.554809 0.564022 0.578793 0.588335 0.624167 0.648247 0.657381 0.682702 0.700828 0.715314 0.736558 0.779741 0.791580 0.797439 0.819686 0.832995 0.843605 0.851855 0.877995 0.890804 0.923751 0.937099 0.965994 0.980925 0.997494 1.044266 1.055261 1.070922 1.086987 1.095813 1.113363 1.130037 1.146450 1.157427 1.215273 1.233664 1.279657 1.385333 1.447985 1.480709 1.670355 1.701107 1.787310 22.225987 22.437758 22.501785 22.526588 22.563325 22.583579 22.631435 22.671709 22.706414 22.742441 31.468203 31.527712 41.524115 41.534695 41.569219 29.117017 29.116921 29.117272 22.046017 22.045706 15.954417 15.954843 15.954265 15.953844 15.952508 15.955463 15.958626 15.952056 15.954123 15.955017 2.475575 2.575254 2.645526 1.863826 2.026428 1.739204 1.678197 1.778648 1.703464 1.835126 1.648197 1.689471 1.589504 1.359178 1.688708 1.579122 1.635073 1.498218 1.703602 1.182622 1.489211 1.178101 1.450037 2.017956 1.834506 1.300093 1.403521 1.719501 1.865937 1.711791 2.085073 1.794805 1.556327 1.491432 2.313965 2.236531 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80.070879 80.068572 105.842863 105.844255 105.838509 7.168429792714D+02 PT2736.800S 2018-02-15T01:51:16.000+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 O O O N N C C C C C C C C C C H H H H H H H H -0.293427 -0.185503 -0.120413 0.046148 -0.604107 0.407070 -0.192522 0.091350 0.130300 -0.065892 -0.037513 -0.287208 -0.170819 -0.356651 -0.531950 0.292926 0.242133 0.254016 0.332062 0.327252 0.216090 0.277672 0.228985 0.00000 -10.00813 -10.00258 -9.98182 -9.97958 -9.96835 -9.95501 -9.95268 -9.94686 -9.93831 -9.93693 -0.98596 -0.96947 -0.94857 -0.88587 -0.86666 -0.76807 -0.74548 -0.70823 -0.65781 -0.63706 -0.59969 -0.58521 -0.54800 -0.52226 -0.50293 -0.48025 -0.46046 -0.45091 -0.43824 -0.42686 -0.41789 -0.40231 -0.39598 -0.38092 -0.37638 -0.36602 -0.35908 -0.35462 -0.35347 -0.32051 -0.30660 -0.28247 -0.27263 -0.26003 -0.22999 -0.22401 -0.21127 -0.19055 -0.14623 -0.09071 -0.05472 -0.01461 0.01873 0.03476 0.07606 0.08691 0.10073 0.10831 0.11614 0.11744 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85945 0.93814 0.90337 1.03365 1.14070 1.26151 0.25608 0.32336 0.45125 1.13254 0.85914 0.97378 0.88014 1.33384 1.04595 0.97955 0.42898 0.23506 0.36814 1.13257 0.85909 0.98056 0.87363 1.34386 1.05813 0.94964 0.42149 0.21783 0.34244 1.15981 0.83022 0.89488 0.75704 0.93301 1.16014 0.81389 -0.10009 0.23268 0.26501 1.15906 0.83134 0.81939 0.75889 0.99111 0.99617 1.16112 0.19818 0.21569 0.50527 1.17436 0.81376 0.75588 0.46800 0.91252 0.92118 0.77203 -0.19752 -0.29217 0.21491 1.17435 0.81376 0.75798 0.47413 0.88126 0.91560 0.78550 0.01669 0.14962 0.21999 1.17432 0.81389 0.76031 0.33414 0.76484 0.92446 0.87577 0.00815 0.05856 0.22961 1.17437 0.81389 0.76362 0.37407 0.88570 0.89396 0.79842 -0.02494 -0.06549 0.19934 1.17451 0.81376 0.78144 0.36034 0.92080 0.85960 0.72881 0.14147 0.07197 0.20255 1.17454 0.81373 0.78835 0.34916 0.92148 0.86413 0.70819 0.18367 0.06978 0.17731 1.17440 0.81402 0.75964 0.53971 0.92018 0.96409 0.72091 -0.00688 0.19870 0.20877 1.17441 0.81412 0.75881 0.51883 0.93779 0.92525 0.74392 0.04661 0.01807 0.23410 1.17444 0.81414 0.77268 0.49893 0.93487 0.89691 0.74410 0.14963 0.14677 0.21699 1.17439 0.81430 0.75306 0.68237 0.91893 0.77384 0.92784 0.17010 0.09899 0.18226 0.50835 0.19274 0.51253 0.24886 0.51524 0.23076 0.47966 0.16993 0.48402 0.16972 0.51169 0.25761 0.50930 0.22867 0.51406 0.26241 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 O O O N N C C C C C C C C C C H H H H H H H H -0.299792 -0.237135 -0.179235 0.053411 -0.636209 0.457046 -0.188890 0.055926 0.187059 -0.055252 -0.050361 -0.293556 -0.171927 -0.349464 -0.496070 0.298907 0.238604 0.253997 0.350413 0.346265 0.230703 0.262032 0.223530 0.00000 -7.80578390e-01 -6.70621228e-01 3.72979499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9840 -1.7045 0.9480 2.7822 -64.4026 -93.5112 -86.6647 -13.1700 -0.7833 -0.0218 17.1236 -11.9850 -5.1385 -13.1700 -0.7833 -0.0218 3.6415 -31.3987 -19.2941 -27.9589 -26.7957 4.7880 -1.9871 -9.4160 -4.4573 7.1078 -2070.9723 -1383.5109 -139.7923 -57.8795 27.1723 -154.9410 110.7848 51.7762 100.4175 -549.7964 -463.1330 -247.4761 6.3493 37.8162 7.2025 0 -720.1273 6.23E-9 9.674E-6 12.7309436,-8.9105846,-3.820359,-9.7916038,-0.5823806,-0.0162009 C01 [X(C10H8N2O3)] -0.7805784 -0.6706212 0.3729795 @ -0.000012698 0.000016582 0.000021277 -0.000005775 -0.000011283 -0.000008033 0.000002921 0.000008979 -0.000001672 0.000002447 0.000007279 0.000007639 0.000002378 0.000000977 0.000020243 0.000001041 0.000014975 -0.000001894 0.000004170 -0.000010295 -0.000017238 0.000015444 -0.000018309 -0.000032571 0.000005869 -0.000001635 0.000004829 -0.000016488 0.000011288 0.000021894 -0.000003232 -0.000006712 0.000013198 -0.000001148 -0.000006752 -0.000001253 0.000002342 -0.000000699 -0.000000820 -0.000000152 -0.000001367 0.000009586 -0.000001137 -0.000001975 0.000006837 -0.000000785 -0.000000654 -0.000003854 -0.000000388 -0.000001440 0.000000169 -0.000000024 -0.000001391 0.000001762 0.000000958 0.000005139 -0.000002229 -0.000004691 0.000000728 -0.000004600 -0.000008586 0.000007019 -0.000000376 0.000014901 -0.000005857 -0.000019292 0.000002633 -0.000004597 -0.000013600 196.11859999999996 AuxInfo=1/0/N:15,13,12,14,6,9,7,10,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s6;s1;s5s8;s2s6s8;s3s7s9;s6;s12;s4s13;s1;s12;s13;s14;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000253693 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,12,14,6,9,7,10,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s6;s1;s5s8;s2s6s8;s3s7s9;s6;s12;s4s13;s1;s12;s13;s14;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12289.inp" -scrdir="/scratch/" chk=000253693-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 000253693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000037 0.087657 0.024370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.309756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.3437863563 166 392 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,13,12,14,6,9,7,10,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s6;s1;s5s8;s2s6s8;s3s7s9;s6;s12;s4s13;s1;s12;s13;s14;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973403 0.000000 4.724881 5.519085 0.000000 5.696619 4.869690 2.842466 0.000000 2.680454 4.832014 2.704063 4.872352 0.000000 3.856410 2.413149 3.701142 2.457623 4.241036 0.000000 4.334781 3.718232 2.446948 1.365335 3.777530 1.424712 0.000000 1.399156 2.416679 3.671092 4.305643 2.419157 2.528022 2.941404 0.000000 2.342058 3.677414 2.385314 3.790610 1.367678 2.874891 2.555719 1.402220 0.000000 2.535705 1.283314 4.236711 3.841013 3.753306 1.507663 2.574238 1.457650 2.493257 0.000000 3.756854 4.251940 1.268752 2.452344 2.421391 2.522935 1.502343 2.543525 1.494335 2.970007 0.000000 5.045098 2.828819 4.877590 2.846802 5.654355 1.413333 2.434688 3.817967 4.288129 2.518477 3.809080 0.000000 6.276749 4.239162 5.083056 2.447503 6.453523 2.433317 2.769035 4.961207 5.132295 3.810778 4.271332 1.411397 0.000000 6.502847 5.043674 4.205243 1.364362 6.081374 2.777017 2.331138 5.110666 4.886834 4.284665 3.699118 2.433164 1.415936 0.000000 1.480850 2.842969 6.086408 6.683954 4.123169 4.525446 5.331840 2.509444 3.714442 3.037655 5.029344 5.447666 6.801755 7.287215 0.000000 5.171595 2.472565 5.828588 3.940530 6.255054 2.162207 3.423844 4.137687 4.898880 2.693959 4.682134 1.094085 2.201298 3.444690 5.280379 0.000000 7.219650 4.919226 6.147299 3.423713 7.537017 3.436112 3.862422 5.949206 6.206123 4.703341 5.364507 2.187958 1.094218 2.180702 7.617883 2.564350 0.000000 7.564272 6.123797 4.817718 2.088091 6.958550 3.872134 3.305075 6.167275 5.838049 5.379682 4.540007 3.435882 2.190738 1.095625 8.376828 4.371719 2.527346 0.000000 3.701828 5.703858 2.295164 4.896607 1.021574 4.772754 4.019356 3.325574 2.054078 4.546273 2.527628 6.164666 6.782272 6.201821 5.141535 6.883938 7.876466 6.966304 0.000000 2.326704 4.975263 3.721221 5.793163 1.017490 4.858761 4.617244 2.630110 2.071958 4.079883 3.364154 6.255495 7.188503 6.945863 3.667820 6.723373 8.251995 7.867811 1.785667 0.000000 2.136227 2.788888 6.245076 6.625188 4.515993 4.454724 5.324304 2.786402 3.984700 3.064614 5.162814 5.263702 6.599842 7.143198 1.103659 5.048756 7.368278 8.218930 5.496311 4.172895 0.000000 2.136193 2.452273 6.535828 6.807704 4.786736 4.498536 5.487933 2.882274 4.207112 3.005067 5.400504 5.232768 6.627490 7.264936 1.099533 4.907905 7.357657 8.359589 5.802341 4.416293 1.796284 0.000000 2.048106 3.931259 6.723871 7.625579 4.447161 5.563564 6.263728 3.349567 4.357539 4.090893 5.778881 6.536289 7.879275 8.308358 1.101036 6.379051 8.711677 9.391847 5.436736 3.764858 1.812213 1.818068 0.000000 C10H8N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,12,14,6,9,7,10,11,8,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s6;s1;s5s8;s2s6s8;s3s7s9;s6;s12;s4s13;s1;s12;s13;s14;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9564229 0.5249263 0.3404956 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= 5671 NPrTT= 29742 LenC2= 5228 LenP2D= 18085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.32D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.904046608584 -719.906584141900 -0.002537533316 -719.715901786989 0.190682354911 -719.749893362212 -0.033991575223 -720.108190202302 -0.358296840090 -720.085180176925 0.023010025377 -720.122230094562 -0.037049917637 -720.127246140373 -0.005016045812 -720.127368343652 -0.000122203279 -720.127425993749 -0.000057650097 -720.127436599690 -0.000010605941 -720.127368401534 0.000068198156 -720.127362138574 0.000006262960 -720.127368558691 -0.000006420117 -720.127368724086 -0.000000165394 -720.127368776012 -0.000000051926 -720.127368786469 -0.000000010457 -720.127368786755 -0.000000000286 -720.127368786809 -0.000000000053 -720.127368786821 -0.000000000013 -720.127368787 20 7.168425144732e+02 -3.567382053624e+03 1.188068384008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 2.16D+03 3.65D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 6.17D+02 3.92D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 2.31D+00 2.63D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 1.77D-03 4.50D-03. 59 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 3.21D-07 5.22D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 4.00D-11 5.39D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 1.65D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.648 -3.532 182.682 0.926 1.061 55.493 394.966 52.386 727.695 7.156 13.160 84.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1083S 2018-02-15T01:55:54.000+01:00 -18.81131 -18.77473 -18.76169 -14.03686 -14.01822 -10.00814 -10.00260 -9.98185 -9.97960 -9.96837 -9.95502 -9.95268 -9.94687 -9.93832 -9.93693 -0.98597 -0.96948 -0.94858 -0.88588 -0.86667 -0.76808 -0.74549 -0.70824 -0.65782 -0.63707 -0.59969 -0.58521 -0.54801 -0.52227 -0.50293 -0.48026 -0.46047 -0.45092 -0.43825 -0.42687 -0.41790 -0.40232 -0.39599 -0.38092 -0.37639 -0.36603 -0.35909 -0.35463 -0.35348 -0.32051 -0.30661 -0.28248 -0.27264 -0.26003 -0.23000 -0.22402 -0.21128 -0.19056 -0.14623 -0.09073 -0.05473 -0.01463 0.01870 0.03475 0.07605 0.08687 0.10069 0.10831 0.11613 0.11743 0.13166 0.14140 0.16003 0.17222 0.17370 0.17632 0.18760 0.19495 0.21217 0.21850 0.22663 0.23568 0.24494 0.25093 0.26090 0.27007 0.27566 0.28723 0.29607 0.30470 0.30829 0.32671 0.33301 0.33812 0.34457 0.35220 0.35418 0.35859 0.37707 0.39301 0.39957 0.41060 0.42573 0.43204 0.43754 0.44548 0.45597 0.46807 0.48438 0.50129 0.50614 0.52283 0.53613 0.55484 0.56408 0.57879 0.58832 0.62419 0.64824 0.65736 0.68268 0.70084 0.71532 0.73656 0.77973 0.79155 0.79743 0.81964 0.83298 0.84358 0.85184 0.87798 0.89081 0.92372 0.93707 0.96599 0.98082 0.99746 1.04422 1.05515 1.07086 1.08693 1.09577 1.11335 1.12997 1.14634 1.15736 1.21524 1.23365 1.27965 1.38530 1.44799 1.48071 1.67036 1.70112 1.78734 22.22597 22.43774 22.50178 22.52657 22.56331 22.58356 22.63142 22.67169 22.70639 22.74242 31.46820 31.52771 41.52411 41.53468 41.56921 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 O O O N N C C C C C C C C C C H H H H H H H H -0.299697 -0.237070 -0.179230 0.053564 -0.636224 0.457310 -0.189407 0.055932 0.187090 -0.055228 -0.050361 -0.293707 -0.171903 -0.349547 -0.496072 0.298959 0.238619 0.253997 0.350417 0.346265 0.230713 0.262052 0.223526 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 O O O N N C C C C C C C C C C -0.299697 -0.237070 -0.179230 0.053564 0.060458 0.457310 -0.189407 0.055932 0.187090 -0.055228 -0.050361 0.005253 0.066716 -0.095550 0.220219 0.00000 -8.31673772e-01 -6.76379302e-01 2.21598016e-01 1.98647994e+02 -3.53237641e+00 1.82681994e+02 9.25774709e-01 1.06068207e+00 5.54932130e+01 -0.0009 -0.0008 0.0005 4.5900 9.4883 11.6321 29.9068 66.0060 101.1506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8747 66.0058 101.1466 122.0058 158.0897 178.5247 203.0115 267.0065 304.7031 306.9569 350.7263 372.9035 404.6207 413.1348 421.3307 436.3884 485.6881 550.3460 596.3550 602.2191 630.2536 638.2672 714.0329 718.7855 719.8194 823.6256 828.3727 874.8339 885.7699 959.9596 979.1049 1006.7691 1032.9817 1059.0596 1070.3630 1109.4971 1146.3910 1173.5629 1181.2269 1217.6742 1277.8254 1313.3166 1347.4087 1395.6885 1413.4818 1427.4716 1442.0546 1449.7981 1462.4261 1509.4074 1534.4966 1558.9868 1567.5493 1583.6263 1626.2987 3003.3016 3113.1310 3137.3995 3139.5498 3157.1126 3174.2146 3507.8158 3673.3402 3.1224 6.0650 4.3480 2.8322 2.4964 3.0492 3.2081 4.5753 4.7028 5.5570 6.7167 8.3739 8.7450 4.7519 5.2859 4.7073 10.2659 1.7215 2.4663 5.0284 1.1290 7.6317 5.8011 4.6259 6.0530 4.4114 1.4748 7.3529 7.2112 1.4461 6.7657 1.3927 2.9371 2.8592 2.2471 1.2387 1.4397 1.7742 2.2673 3.1286 2.6642 6.6204 6.0708 3.7833 3.2758 2.1319 1.2338 1.0771 1.0621 6.2836 3.9189 7.3443 2.6823 3.2134 5.1004 1.0299 1.1032 1.0888 1.1059 1.0915 1.0996 1.0454 1.1032 0.0016 0.0156 0.0262 0.0248 0.0368 0.0573 0.0779 0.1922 0.2573 0.3085 0.4868 0.6861 0.8435 0.4779 0.5529 0.5282 1.4268 0.3072 0.5168 1.0744 0.2642 1.8318 1.7426 1.4081 1.8479 1.7632 0.5962 3.3156 3.3335 0.7851 3.8214 0.8317 1.8465 1.8894 1.5168 0.8984 1.1148 1.4397 1.8639 2.7332 2.5630 6.7278 6.4937 4.3421 3.8561 2.5595 1.5117 1.3339 1.3383 8.4347 5.4369 10.5168 3.8832 4.7481 7.9480 5.4731 6.2995 6.3144 6.4226 6.4098 6.5276 7.5790 8.7707 7.8368 3.5202 8.8905 0.4014 1.5294 1.2214 0.7740 7.4127 0.9800 0.1383 2.5130 21.5051 1.2625 5.2382 6.0418 3.0413 1.5082 72.0568 149.1599 37.2768 41.3161 4.2274 8.1375 18.8472 2.1461 9.7259 37.8908 2.3262 29.4206 0.3360 100.3786 1.8000 3.9989 59.9136 10.4132 1.8075 14.6388 10.5019 84.5913 202.3223 46.3642 18.8440 30.1202 175.5958 3.5890 0.7712 46.9056 16.5390 31.9098 264.4239 271.1454 24.6170 26.0049 45.5415 402.1209 61.0808 34.1479 10.0263 15.0972 10.5029 18.0940 159.8537 65.4340 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.03 0.09 0.00 0.00 0.18 0.01 0.00 -0.03 0.01 0.00 -0.07 0.01 0.01 0.05 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 0.01 0.03 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.08 -0.03 -0.06 -0.31 -0.01 0.00 0.07 0.00 0.00 -0.03 0.01 0.00 -0.13 0.01 0.01 0.03 0.01 0.01 0.08 -0.01 -0.42 -0.45 -0.09 0.18 -0.58 -0.02 -0.02 -0.21 0.01 -0.02 -0.23 0.01 -0.02 0.26 -0.01 -0.01 0.33 0.00 0.01 -0.07 0.00 -0.01 -0.18 0.01 0.00 0.05 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 -0.01 -0.06 0.00 -0.01 0.11 0.00 -0.01 0.12 0.01 0.00 -0.03 0.01 0.01 -0.15 0.01 0.01 -0.17 -0.04 0.07 0.02 0.01 0.00 0.00 0.02 0.01 -0.23 0.01 0.02 -0.28 -0.01 -0.01 -0.11 0.00 -0.02 -0.28 -0.22 0.37 0.18 0.12 -0.14 0.29 -0.04 0.05 -0.25 0.00 0.01 0.15 -0.01 0.00 0.09 0.00 0.00 -0.01 -0.01 -0.01 0.24 0.01 0.01 -0.23 0.00 0.00 -0.07 0.00 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