Gaussian 09 GINC-KIMIK2070 CBGUSER 000210879 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.12179999999995 0 1 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17313.inp" -scrdir="/scratch/" chk=000210879.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210879 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 8 9 12 10 11 23 12 13 12 14 13 14 13 24 25 14 26 27 10 15 16 11 17 18 19 20 21 22 1.4931 1.4931 1.3991 1.4966 1.4966 1.0265 1.3883 1.3844 1.3884 1.3843 1.386 1.3861 1.3823 1.0089 1.0084 1.3823 1.0089 1.0084 1.5424 1.1144 1.1135 1.5424 1.1135 1.1144 1.112 1.1118 1.1118 1.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 9 10 10 11 12 12 13 13 13 24 14 14 26 1 1 1 10 10 15 1 1 1 11 11 17 2 2 2 8 8 19 2 2 2 9 9 21 1 1 3 3 3 5 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 9 12 12 11 23 23 13 14 14 24 25 25 26 27 27 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 3 4 4 5 6 6 5 7 7 111.5373 118.5878 118.5905 111.597 109.1244 109.1246 115.7169 115.7174 114.3911 119.0765 119.1699 117.8148 119.0629 119.158 117.8014 111.1534 106.8188 110.5304 110.3212 110.5288 107.353 111.1502 110.5299 106.8181 110.5316 110.3199 107.3559 109.6319 113.4012 107.5564 109.5689 109.4465 107.1342 109.6259 107.5597 113.402 109.4502 109.5691 107.1325 118.061 118.0535 123.6396 125.1976 117.4113 117.3609 125.1987 117.4181 117.3526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 23 23 23 10 10 10 23 23 23 13 13 12 12 14 14 12 12 14 14 13 13 24 24 25 25 26 26 27 27 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 12 12 14 14 13 13 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 15 16 10 15 16 11 17 18 11 17 18 3 4 3 4 8 19 20 8 19 20 9 21 22 9 21 22 1 4 5 6 1 3 5 7 3 6 4 7 3 5 3 5 4 5 4 5 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 55.6211 -64.7751 178.7429 -87.6012 152.0026 35.5206 -55.6313 -178.7541 64.7611 87.59 -35.5328 -152.0177 -22.4421 163.0433 -163.078 22.4075 58.0721 -64.7378 176.9929 178.7502 55.9402 -62.329 -58.0806 -177.0044 64.7258 -178.7586 62.3176 -55.9522 -171.4418 2.7424 0.4727 -177.4682 171.4512 -2.7334 -0.4922 177.4348 -3.2715 174.6703 3.282 -174.6463 -170.372 11.5225 -13.1764 168.7181 170.3231 -11.5841 13.2377 -168.6694 -56.1512 68.9015 -173.8989 62.1521 -172.7953 -55.5957 -179.2739 -54.2212 62.9784 56.1699 173.9203 -68.8798 179.2917 -62.9579 54.2419 -62.1297 55.6207 172.8205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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= 6105 NPrTT= 31209 LenC2= 5694 LenP2D= 19357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.64D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00493 0.00758 0.00852 0.01151 0.01713 0.01752 0.01840 0.01882 0.01896 0.01907 0.01926 0.01926 0.01946 0.02669 0.03853 0.04592 0.04698 0.04777 0.05368 0.05541 0.05733 0.06045 0.06095 0.07232 0.08270 0.08603 0.08644 0.08891 0.08919 0.09490 0.11883 0.12504 0.14846 0.15999 0.16000 0.16004 0.16266 0.16339 0.22706 0.24983 0.24999 0.25000 0.25004 0.25069 0.25738 0.27102 0.27436 0.27831 0.30820 0.31013 0.32004 0.32136 0.32227 0.32255 0.32384 0.32391 0.32410 0.32540 0.32881 0.33101 0.43128 0.44580 0.44633 0.46162 0.46200 0.46247 0.46924 0.47669 0.48031 0.48098 0.48520 0.48682 0.49771 0.56244 RFO step: Lambda=-2.30157626D-07. 1 2 0.00121693 0.00000096 0.00001947 0.00001946 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78925 2.78917 2.60353 2.79887 2.79882 1.94128 2.60478 2.58667 2.60468 2.58691 2.59569 2.59567 2.59762 1.92016 1.91986 2.59758 1.92017 1.91988 2.91668 2.09537 2.07907 2.91749 2.07905 2.09529 2.11329 2.08888 2.08896 2.11352 2.00914 2.13662 2.13721 1.95999 1.96954 1.96915 2.00128 2.00123 1.98026 2.07616 2.08046 2.12649 2.07639 2.08030 2.12644 1.91537 1.90321 1.88631 1.90013 1.94833 1.91005 1.91601 1.88670 1.90300 1.94721 1.90019 1.91030 1.90533 1.96890 1.90384 1.88954 1.90642 1.88901 1.90584 1.90390 1.96870 1.90668 1.88932 1.88861 2.05354 2.05441 2.17523 2.20420 2.04305 2.03594 2.20416 2.04283 2.03620 0.94645 -1.13346 3.07483 -2.17326 2.03001 -0.04488 -0.94494 -3.07258 1.13530 2.17476 0.04712 -2.02818 -0.01547 3.12879 -3.13358 0.01068 1.04861 -1.05284 3.13059 -2.98514 1.19659 -0.90316 -1.04700 -3.12964 1.05439 2.98655 0.90391 -1.19525 -3.13618 0.00254 -0.00080 3.14086 3.13652 -0.00220 0.00004 -3.14133 -0.00103 3.14049 0.00145 -3.14036 -3.13753 0.00412 -0.00904 3.13261 3.13832 -0.00308 0.00757 -3.13382 -0.95517 1.19428 -3.03555 1.12663 -3.00710 -0.95375 -3.04608 -0.89662 1.15673 0.95221 3.03312 -1.19718 3.04331 -1.15896 0.89393 -1.12975 0.95115 3.00404 -0.00001 -0.00004 -0.00017 0.00006 0.00006 0.00001 -0.00001 -0.00005 -0.00003 -0.00006 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00002 0.00002 0.00006 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00004 -0.00002 0.00006 -0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00009 0.00009 -0.00013 0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00000 -0.00006 -0.00006 0.00024 -0.00008 0.00001 0.00022 0.00004 -0.00009 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00018 -0.00022 0.00001 -0.00011 -0.00011 0.00004 0.00005 0.00013 -0.00012 -0.00013 0.00025 -0.00012 -0.00014 0.00026 0.00005 -0.00030 0.00007 -0.00016 -0.00010 0.00044 -0.00007 0.00004 -0.00020 0.00001 -0.00016 0.00037 -0.00014 -0.00009 -0.00007 -0.00005 0.00029 0.00007 -0.00012 -0.00007 -0.00003 0.00018 -0.00005 0.00010 0.00003 -0.00003 0.00001 -0.00011 0.00007 0.00004 -0.00012 0.00007 0.00005 -0.00002 0.00033 -0.00007 0.00303 0.00337 0.00297 -0.00006 -0.00005 -0.00040 -0.00310 -0.00309 -0.00344 -0.00130 -0.00152 0.00195 0.00173 0.00019 0.00040 0.00041 -0.00006 0.00015 0.00016 -0.00033 -0.00044 -0.00050 -0.00008 -0.00019 -0.00025 -0.00010 0.00014 -0.00017 -0.00003 0.00007 -0.00017 0.00024 0.00001 0.00022 0.00008 -0.00026 -0.00003 -0.00004 0.00009 -0.00020 -0.00007 0.00010 -0.00011 0.00032 0.00011 0.00002 -0.00020 0.00001 -0.00041 -0.00063 -0.00042 -0.00004 -0.00026 -0.00005 0.00020 0.00015 0.00034 0.00021 0.00015 0.00035 0.00057 0.00051 0.00071 -0.00005 -0.00014 -0.00013 0.00023 0.00019 0.00004 0.00004 -0.00008 0.00000 -0.00010 0.00001 0.00003 0.00008 0.00001 0.00001 0.00007 0.00001 0.00001 0.00007 -0.00003 0.00001 0.00005 0.00000 0.00001 -0.00009 0.00000 0.00001 -0.00007 0.00023 0.00000 -0.00021 -0.00021 -0.00020 -0.00019 -0.00008 -0.00010 0.00002 -0.00019 -0.00009 0.00027 -0.00019 -0.00009 0.00028 -0.00015 0.00017 -0.00011 -0.00020 0.00009 0.00021 -0.00011 -0.00009 0.00010 0.00006 -0.00010 0.00015 -0.00012 0.00004 -0.00009 0.00007 -0.00007 0.00017 -0.00022 -0.00010 0.00008 0.00002 0.00010 0.00013 0.00005 -0.00018 0.00013 0.00000 -0.00010 0.00010 0.00003 -0.00012 0.00009 -0.00002 0.00022 -0.00007 -0.00096 -0.00072 -0.00101 -0.00011 -0.00006 -0.00023 0.00084 0.00089 0.00071 0.00014 0.00057 -0.00087 -0.00044 0.00049 0.00046 0.00028 -0.00012 -0.00015 -0.00033 -0.00054 -0.00037 -0.00052 0.00008 0.00025 0.00010 0.00045 -0.00001 -0.00005 0.00008 -0.00035 0.00011 -0.00019 -0.00082 -0.00001 -0.00013 0.00014 0.00077 0.00026 0.00037 -0.00018 -0.00007 -0.00022 -0.00079 0.00042 -0.00016 -0.00008 -0.00006 0.00014 -0.00008 -0.00006 0.00014 0.00010 0.00012 0.00032 0.00027 0.00003 0.00025 0.00012 -0.00012 0.00010 0.00028 0.00004 0.00025 0.00003 -0.00006 -0.00027 0.00028 0.00024 0.00006 0.00000 -0.00008 -0.00004 -0.00010 0.00000 0.00002 0.00007 -0.00005 -0.00005 0.00007 -0.00005 -0.00005 0.00031 -0.00011 0.00003 0.00027 0.00004 -0.00008 -0.00008 -0.00003 -0.00002 -0.00006 0.00027 -0.00003 -0.00028 -0.00020 -0.00031 -0.00030 -0.00005 -0.00005 0.00016 -0.00031 -0.00022 0.00052 -0.00032 -0.00022 0.00053 -0.00013 -0.00012 -0.00002 -0.00036 -0.00001 0.00064 -0.00021 -0.00004 -0.00010 0.00008 -0.00025 0.00051 -0.00025 -0.00005 -0.00015 0.00002 0.00021 0.00024 -0.00033 -0.00016 0.00004 0.00019 0.00005 0.00023 0.00008 -0.00022 0.00014 -0.00011 -0.00002 0.00013 -0.00009 -0.00005 0.00014 -0.00004 0.00055 -0.00014 0.00206 0.00265 0.00196 -0.00016 -0.00011 -0.00064 -0.00225 -0.00220 -0.00273 -0.00116 -0.00096 0.00108 0.00129 0.00068 0.00086 0.00070 -0.00018 0.00000 -0.00017 -0.00088 -0.00082 -0.00102 -0.00001 0.00006 -0.00015 0.00035 0.00013 -0.00022 0.00005 -0.00028 -0.00006 0.00006 -0.00081 0.00021 -0.00005 -0.00013 0.00074 0.00022 0.00046 -0.00038 -0.00014 -0.00012 -0.00090 0.00074 -0.00005 -0.00005 -0.00026 0.00016 -0.00049 -0.00070 -0.00028 0.00007 -0.00014 0.00028 0.00045 0.00017 0.00058 0.00032 0.00004 0.00045 0.00084 0.00056 0.00097 2.78928 2.78911 2.60327 2.79916 2.79906 1.94134 2.60478 2.58659 2.60463 2.58681 2.59569 2.59569 2.59769 1.92011 1.91981 2.59764 1.92012 1.91982 2.91699 2.09526 2.07909 2.91777 2.07909 2.09521 2.11321 2.08886 2.08893 2.11346 2.00940 2.13659 2.13693 1.95979 1.96923 1.96885 2.00124 2.00118 1.98042 2.07584 2.08024 2.12702 2.07608 2.08008 2.12697 1.91523 1.90308 1.88629 1.89977 1.94833 1.91069 1.91580 1.88666 1.90290 1.94728 1.89995 1.91081 1.90508 1.96885 1.90369 1.88956 1.90663 1.88925 1.90551 1.90374 1.96874 1.90687 1.88937 1.88884 2.05362 2.05419 2.17537 2.20409 2.04302 2.03608 2.20408 2.04278 2.03633 0.94641 -1.13291 3.07469 -2.17120 2.03266 -0.04292 -0.94510 -3.07269 1.13466 2.17251 0.04492 -2.03092 -0.01663 3.12784 -3.13250 0.01197 1.04929 -1.05198 3.13128 -2.98533 1.19659 -0.90334 -1.04788 -3.13045 1.05337 2.98654 0.90397 -1.19539 -3.13583 0.00267 -0.00102 3.14091 3.13625 -0.00226 0.00010 3.14104 -0.00082 3.14044 0.00132 -3.13962 -3.13731 0.00458 -0.00942 3.13247 3.13820 -0.00398 0.00831 -3.13387 -0.95522 1.19403 -3.03539 1.12614 -3.00780 -0.95403 -3.04601 -0.89676 1.15701 0.95266 3.03329 -1.19660 3.04363 -1.15893 0.89437 -1.12891 0.95171 3.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000028 0.005000 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.505460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 8 9 12 10 11 23 12 13 12 14 13 14 13 24 25 14 26 27 10 15 16 11 17 18 19 20 21 22 1.476 1.476 1.3777 1.4811 1.4811 1.0273 1.3784 1.3688 1.3783 1.3689 1.3736 1.3736 1.3746 1.0161 1.0159 1.3746 1.0161 1.016 1.5434 1.1088 1.1002 1.5439 1.1002 1.1088 1.1183 1.1054 1.1054 1.1184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 9 10 10 11 12 12 13 13 13 24 14 14 26 1 1 1 10 10 15 1 1 1 11 11 17 2 2 2 8 8 19 2 2 2 9 9 21 1 1 3 3 3 5 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 9 12 12 11 23 23 13 14 14 24 25 25 26 27 27 10 15 16 15 16 16 11 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 3 4 4 5 6 6 5 7 7 115.1151 122.4192 122.4533 112.299 112.8463 112.8241 114.665 114.6622 113.4605 118.9549 119.2015 121.8392 118.9685 119.1924 121.8361 109.7425 109.0458 108.0774 108.8694 111.6313 109.4377 109.7793 108.1002 109.0336 111.5667 108.873 109.4521 109.1676 112.8097 109.0821 108.2626 109.2297 108.2324 109.1966 109.0855 112.7984 109.2449 108.2499 108.2092 117.6593 117.7088 124.6316 126.2911 117.058 116.6509 126.2893 117.0453 116.6654 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 23 23 23 10 10 10 23 23 23 13 13 12 12 14 14 12 12 14 14 13 13 24 24 25 25 26 26 27 27 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.12179999999995 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901174 0.000000 2.390066 4.608542 0.000000 2.390049 4.608080 2.447605 0.000000 4.178831 6.443104 2.459555 2.459525 0.000000 4.751593 6.774155 2.364151 4.140958 2.364887 0.000000 4.751638 6.773304 4.140984 2.364187 2.364882 4.722307 0.000000 1.493145 2.483940 2.811609 3.734625 5.096250 5.008203 6.061334 0.000000 1.493146 2.483847 3.734703 2.811420 5.096141 6.061403 5.007961 2.468984 0.000000 2.504148 1.496584 3.604837 4.364722 5.739093 5.624550 6.581558 1.542427 2.913944 0.000000 2.504098 1.496586 4.364911 3.604172 5.738785 6.581996 5.623469 2.913978 1.542423 2.475549 0.000000 1.399106 3.876850 1.388325 1.388416 2.788222 3.608061 3.608162 2.487215 2.487250 3.290114 3.289991 0.000000 3.623976 5.838773 1.384386 2.760294 1.385989 1.382287 3.593529 4.194305 4.831565 4.881255 5.439829 2.347757 0.000000 3.623895 5.838274 2.760291 1.384277 1.386050 3.593573 1.382340 4.831486 4.194017 5.439674 4.880496 2.347747 2.329967 0.000000 2.105802 2.760213 3.748216 4.488342 5.995756 5.920124 6.841824 1.114437 2.718723 2.194304 3.313827 3.337257 5.122026 5.660167 0.000000 2.153011 3.456371 2.399248 4.031181 4.846805 4.293921 6.219718 1.113475 3.438867 2.196236 3.929046 2.651368 3.728698 4.887971 1.794996 0.000000 2.152997 3.456319 4.031201 2.399175 4.846672 6.219669 4.293829 3.438855 1.113464 3.929097 2.196261 2.651466 4.887966 3.728469 3.728351 4.287573 0.000000 2.105800 2.759899 4.488344 3.748272 5.995750 6.841726 5.920270 2.718597 1.114445 3.313516 2.194289 3.337328 5.660217 5.121972 2.490551 3.728320 1.795027 0.000000 2.829697 2.190485 3.236825 4.137942 5.187158 4.999945 6.149564 2.182790 3.387026 1.111995 2.821578 3.133815 4.338813 5.014966 3.108288 2.494443 4.227401 4.052960 0.000000 3.457044 2.116561 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31.45282 31.46636 31.49809 31.51248 31.53356 31.55923 31.58671 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02086 -14.01031 -14.01030 -13.98042 -13.97893 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15929 0.83096 0.82716 0.74114 0.94538 0.94463 1.15532 0.06666 0.05721 0.38681 1.15948 0.83089 0.84338 0.77667 1.01916 0.88539 1.10717 0.26549 0.06040 0.32615 1.15965 0.83046 0.87347 0.73410 0.93952 1.05729 0.95661 0.05007 0.23435 0.31752 1.15965 0.83046 0.87347 0.73414 0.94063 1.06129 0.95151 0.05196 0.24402 0.30593 1.15969 0.83046 0.87816 0.72614 1.09164 0.88683 0.96654 0.32577 -0.05621 0.34066 1.15909 0.83131 0.82698 0.72214 1.00624 0.96526 1.18032 0.19830 0.18059 0.50651 1.15909 0.83131 0.82701 0.72222 1.00648 0.96487 1.18036 0.19822 0.17850 0.50862 1.17432 0.81420 0.73244 0.63479 0.88891 0.83794 0.90404 0.11876 0.13894 0.13037 1.17432 0.81420 0.73245 0.63474 0.88778 0.83989 0.90323 0.11814 0.14133 0.12840 1.17434 0.81427 0.73241 0.62047 0.88590 0.83913 0.90113 0.17686 0.11350 0.16416 1.17434 0.81427 0.73241 0.62050 0.88661 0.83783 0.90173 0.17759 0.11086 0.16615 1.17445 0.81433 0.78210 0.26198 0.86524 0.87036 0.78259 -0.04458 0.14559 0.18150 1.17449 0.81434 0.78516 0.23078 0.86714 0.86386 0.77676 0.19574 0.05723 0.19364 1.17449 0.81434 0.78517 0.23080 0.86725 0.86440 0.77611 0.19678 0.06346 0.18628 0.50980 0.26810 0.50328 0.24858 0.50329 0.24864 0.50979 0.26815 0.51290 0.27369 0.51271 0.27367 0.51271 0.27366 0.51290 0.27366 0.51183 0.22750 0.49446 0.18212 0.49492 0.18436 0.49446 0.18215 0.49493 0.18441 0.5412 0.0425 0.8183 0.9820 -74.1822 -66.2333 -85.1944 -0.1945 -4.1641 -0.9861 1.0211 8.9700 -9.9911 -0.1945 -4.1641 -0.9861 85.4132 -0.8126 5.5084 52.3720 1.1105 24.1545 -6.3384 -0.1246 1.5820 -3.1752 -2674.3955 -793.9076 -281.3686 -3.7934 -151.4791 -0.4591 5.3636 -98.9598 22.3840 -413.0452 -477.4575 -231.5880 -2.9571 -13.7607 -3.1386 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 0 182.12179999999995 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834595 0.000000 2.358226 4.904508 0.000000 2.358795 4.904717 2.441142 0.000000 4.138587 6.828570 2.446638 2.446723 0.000000 4.696849 7.157124 2.339865 4.109724 2.338826 0.000000 4.697332 7.157168 4.109673 2.339798 2.338978 4.676011 0.000000 1.476009 2.465158 2.809076 3.738689 5.084630 4.985644 6.042793 0.000000 1.475968 2.465931 3.738540 2.810792 5.085817 6.042952 4.987754 2.491263 0.000000 2.469797 1.481101 3.973967 4.668268 6.153847 6.068507 6.951048 1.543442 2.917377 0.000000 2.470674 1.481072 4.670654 3.975505 6.156607 6.954361 6.070170 2.917534 1.543871 2.460066 0.000000 1.377729 4.131563 1.378391 1.378336 2.760867 3.568730 3.568627 2.501428 2.501800 3.586563 3.588258 0.000000 3.574363 6.193940 1.368804 2.735123 1.373580 1.374602 3.553882 4.177013 4.814441 5.293974 5.805569 2.312642 0.000000 3.574802 6.194119 2.735095 1.368934 1.373568 3.553789 1.374579 4.814085 4.178825 5.802750 5.296176 2.312668 2.296883 0.000000 2.115712 2.738749 3.518617 4.336914 5.742773 5.619820 6.625453 1.108824 2.787630 2.172253 3.342835 3.189028 4.851510 5.439410 0.000000 2.096861 3.432539 2.284569 3.929739 4.720750 4.173390 6.082738 1.100195 3.411983 2.201042 3.892220 2.559175 3.603733 4.754670 1.803291 0.000000 2.097111 3.432528 3.930813 2.287201 4.723431 6.084514 4.176616 3.412124 1.100186 3.891011 2.200605 2.560272 4.756529 3.606812 3.775043 4.187309 0.000000 2.115488 2.741185 4.334688 3.520603 5.742676 6.622848 5.622619 2.788255 1.108780 3.344695 2.172643 3.188529 5.437656 4.853131 2.626451 3.774744 1.803407 0.000000 2.774317 2.174509 3.846597 4.598767 5.875968 5.763848 6.736817 2.171315 3.349046 1.118306 2.770429 3.578862 5.041203 5.602656 3.083962 2.470879 4.125900 4.046200 0.000000 3.419404 2.118021 4.680047 5.675839 6.995976 6.609494 7.964632 2.174381 3.905675 1.105389 3.407825 4.503537 6.006143 6.765862 2.461341 2.574235 4.930825 4.143018 1.801670 0.000000 3.420118 2.118069 5.678115 4.682965 6.999887 7.968094 6.613385 3.905234 2.174982 3.407890 1.105428 4.505534 6.769096 6.009943 4.139964 4.931360 2.574778 2.461087 3.778833 4.224099 0.000000 2.776614 2.174439 4.604818 3.847525 5.880593 6.744604 5.763991 3.351054 2.171613 2.770992 1.118429 3.582274 5.608897 5.043428 4.046261 4.129761 2.469190 3.084109 2.612162 3.778893 1.801538 0.000000 3.825795 1.027281 5.809905 5.809668 7.719698 8.005776 8.005147 3.382993 3.383636 2.104863 2.104578 5.077802 7.083113 7.082923 3.640529 4.259502 4.259142 3.642934 2.568593 2.405512 2.405476 2.567705 0.000000 5.592605 8.106985 3.261900 4.685913 2.505627 1.016107 4.765685 5.977458 6.877140 7.049798 7.819587 4.376465 2.067460 3.862990 6.605556 5.186943 6.807996 7.470553 6.700407 7.611707 8.808420 7.554473 8.953241 0.000000 4.790265 7.030941 2.514970 4.690829 3.263900 1.015946 5.573576 4.769226 6.225408 5.809249 7.041065 3.879850 2.069868 4.363065 5.360142 3.814791 6.439493 6.752635 5.536122 6.194776 8.096396 6.890095 7.843154 1.775890 0.000000 5.593170 8.106995 4.686158 3.261974 2.506107 4.766041 1.016110 6.876943 5.979575 7.816173 7.051675 4.376584 3.863447 2.067582 7.473133 6.806149 5.190198 6.608162 7.546735 8.804615 7.615805 6.701095 8.952579 4.636638 5.738923 0.000000 4.790635 7.030552 4.690555 2.514621 3.263962 5.573465 1.015955 6.225414 4.771321 7.037286 5.809729 3.879463 4.362990 2.069761 6.755991 6.437903 3.817679 5.364088 6.880893 8.092948 6.197861 5.533363 7.841754 5.738508 6.422563 1.775872 0.000000 1.3067642 0.4253116 0.3337448 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= 163 163 163 163 163 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 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= 6105 NPrTT= 31209 LenC2= 5652 LenP2D= 19241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.52D-03 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -656.733908480774 -656.826813412973 -0.092904932199 -656.974876571044 -0.148063158071 -656.972944690968 0.001931880076 -656.981973323284 -0.009028632316 -656.983679139190 -0.001705815906 -656.983723108074 -0.000043968884 -656.983727269140 -0.000004161066 -656.983575399757 0.000151869383 -656.983575349360 0.000000050398 -656.983575650473 -0.000000301113 -656.983575738507 -0.000000088034 -656.983575747718 -0.000000009211 -656.983575748016 -0.000000000298 -656.983575748068 -0.000000000052 -656.983575748070 -0.000000000002 -656.983575748 16 6.536955264469e+02 -3.362208527802e+03 1.136506059093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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. 2.12934522e-01 1.67081139e-02 3.21948750e-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 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002223162 0.001041175 0.020037772 0.010071165 0.000010170 0.001290431 0.003485447 -0.001780981 0.001943482 0.003492755 0.001936032 0.001744972 -0.004210449 0.000056696 0.000389118 -0.002475135 -0.008609196 -0.005992942 -0.002415642 0.007937412 -0.006911464 0.002078578 0.007183434 -0.011105564 0.001936035 -0.008335894 -0.010168074 -0.008473845 0.001421881 -0.003299757 -0.008553898 -0.001714626 -0.003003766 0.017617939 -0.000386678 -0.005959144 -0.010028277 -0.013156811 0.000488197 -0.009872288 0.013248995 -0.000870903 0.000647613 -0.000906176 0.005801049 -0.001139509 -0.009432151 0.002503439 -0.001077729 0.009659970 0.001517248 0.000683031 0.001444414 0.005640398 0.003557921 -0.001409230 0.000791277 0.002724729 -0.001912768 -0.001026318 0.002759772 0.001780532 -0.001240592 0.003547862 0.001548517 0.000621276 -0.005989681 0.000097701 0.001555952 0.007822441 -0.004042780 0.004021402 -0.008104756 0.005582038 -0.001476485 0.007842150 0.004392515 0.003579071 -0.008149388 -0.005654193 -0.000870075 0.020037772 0.006045374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.992824823408 -656.992841516433 -0.000016693026 -656.992841356209 0.000000160225 -656.992841681986 -0.000000325777 -656.992841693674 -0.000000011688 -656.992841698731 -0.000000005057 -656.992841698764 -0.000000000033 -656.992841698771 -0.000000000007 -656.992841698776 -0.000000000004 -656.992841699 9 6.539900257883e+02 -3.354608891503e+03 1.132578215478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017028 -14.005383 -14.005368 -13.979314 -13.972220 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0.588390 0.657575 0.667445 0.685155 0.708608 0.710259 0.734661 0.750493 0.760967 0.785369 0.810661 0.836901 0.844655 0.865481 0.887446 0.891267 0.925956 0.930965 0.934466 0.939750 0.960664 0.960909 1.031473 1.033397 1.051110 1.063564 1.118896 1.123171 1.130667 1.181970 1.196367 1.202773 1.235181 1.273181 1.305451 1.371081 1.389080 1.419825 1.462915 1.468628 1.505691 1.517663 22.399258 22.468284 22.473499 22.511289 22.568373 22.621945 22.666393 31.460839 31.471435 31.489222 31.513590 31.537775 31.564139 31.586415 22.046211 22.045937 22.045938 22.049662 22.046083 22.045414 22.045874 15.958075 15.958393 15.958057 15.958667 15.959042 15.957355 15.957442 1.800826 1.835804 1.945713 1.814541 1.948045 2.106132 2.115043 1.486719 1.711689 1.685126 1.639536 1.726581 1.537626 1.482535 1.361514 1.335334 1.432502 1.576328 1.232467 1.771631 1.589820 1.181393 1.126601 1.624179 1.208641 1.225011 1.358269 1.441780 1.182652 1.392837 1.452242 1.841583 1.745433 1.893465 1.776351 1.907421 1.789434 1.680058 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80.074040 80.075239 80.072081 80.069992 6.539900257883D+02 PT1378.800S 2017-11-20T12:34:55.000+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 N N N N N N N C C C C C C C H H H H H H H H H H H H H -0.114556 -0.274164 -0.153032 -0.153058 -0.149680 -0.576728 -0.576676 -0.374716 -0.374481 -0.422160 -0.422273 0.166429 0.040866 0.040921 0.222097 0.248135 0.248069 0.222056 0.213406 0.213624 0.213624 0.213440 0.260672 0.323426 0.320719 0.323385 0.320655 0.00000 -13.97214 -13.97211 -9.99356 -9.99354 -9.98924 -9.91821 -9.91816 -9.91671 -9.91661 -0.93160 -0.87662 -0.85915 -0.82723 -0.80088 -0.77417 -0.76874 -0.69077 -0.64682 -0.59429 -0.57204 -0.57144 -0.52184 -0.51527 -0.48589 -0.47318 -0.44307 -0.43946 -0.40972 -0.40793 -0.40346 -0.40258 -0.39205 -0.38462 -0.36233 -0.34180 -0.31942 -0.30958 -0.30636 -0.30267 -0.29638 -0.29055 -0.20418 -0.19721 -0.19464 -0.19426 -0.18238 -0.16475 -0.01698 -0.01639 0.06397 0.07684 0.08023 0.09467 0.10130 0.11433 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01703 -14.00538 -14.00537 -13.97931 -13.97222 -13.97214 -13.97211 -9.99356 -9.99354 -9.98924 -9.91821 -9.91816 -9.91671 -9.91661 -0.93160 -0.87662 -0.85915 -0.82723 -0.80088 -0.77417 -0.76874 -0.69077 -0.64682 -0.59429 -0.57204 -0.57144 -0.52184 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0.03817 0.23502 0.33986 1.15962 0.83048 0.87268 0.72274 0.94776 1.05867 0.96431 0.03983 0.23945 0.33361 1.15966 0.83047 0.87782 0.71710 1.09921 0.89380 0.96789 0.32221 -0.05766 0.34214 1.15907 0.83135 0.82316 0.71874 0.99449 0.96561 1.19563 0.19224 0.18565 0.52809 1.15907 0.83135 0.82316 0.71874 0.99474 0.96594 1.19504 0.19224 0.18537 0.52839 1.17429 0.81420 0.73345 0.61979 0.89111 0.83591 0.91841 0.07414 0.12801 0.15698 1.17429 0.81420 0.73344 0.61970 0.88963 0.83233 0.92337 0.07343 0.12520 0.16042 1.17434 0.81427 0.73249 0.62271 0.87479 0.84092 0.91223 0.13583 0.10679 0.19381 1.17434 0.81427 0.73244 0.62306 0.87562 0.84373 0.90843 0.13668 0.10837 0.19170 1.17441 0.81436 0.78202 0.21755 0.86810 0.88112 0.78955 -0.03272 0.13241 0.18712 1.17445 0.81431 0.78600 0.21128 0.88087 0.87037 0.77482 0.19022 0.05567 0.19173 1.17445 0.81431 0.78599 0.21137 0.88091 0.87068 0.77441 0.19141 0.05817 0.18811 0.51205 0.27178 0.50667 0.23443 0.50672 0.23456 0.51208 0.27175 0.51105 0.29497 0.51519 0.27161 0.51517 0.27156 0.51102 0.29502 0.50672 0.22636 0.48920 0.18288 0.48967 0.18585 0.48919 0.18289 0.48966 0.18583 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 N N N N N N N C C C C C C C H H H H H H H H H H H H H -0.140008 -0.294347 -0.169320 -0.169144 -0.152642 -0.594024 -0.594038 -0.346284 -0.346013 -0.408186 -0.408643 0.186091 0.050261 0.050182 0.216172 0.258900 0.258718 0.216172 0.193977 0.213197 0.213266 0.193967 0.266921 0.327920 0.324478 0.327919 0.324509 0.00000 -1.75244720e-01 2.30171273e-02 4.41757524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4454 0.0585 1.1228 1.2094 -69.8297 -66.8927 -85.6739 -0.1347 -2.9846 -1.0056 4.3024 7.2394 -11.5419 -0.1347 -2.9846 -1.0056 37.3314 -0.1786 2.7185 47.2334 1.5697 32.0113 -0.3366 -0.7214 5.2751 -2.7482 -2748.0113 -788.2366 -181.6146 -2.0802 -115.6232 3.9465 7.4253 -28.8739 24.8181 -467.6097 -558.1680 -213.8708 -4.4857 12.0633 -2.0015 0 -656.9928417 4.43E-9 4.71E-5 3.1987458,5.3823399,-8.5810857,-0.1001132,-2.2189754,-0.7476023 C01 [X(C7H13N7)] -0.1752447 0.0230171 0.4417575 @ 0.000059119 -0.000022607 -0.000018743 -0.000038841 -0.000012041 -0.000083605 0.000014357 0.000018666 0.000009151 -0.000014259 -0.000015707 0.000003325 -0.000035170 0.000008669 0.000030628 0.000040743 0.000130070 0.000009823 0.000034636 -0.000123822 0.000044393 0.000105986 0.000037940 -0.000092223 0.000117852 -0.000020643 -0.000070467 -0.000016874 0.000093621 0.000105756 -0.000002938 -0.000072475 0.000116189 -0.000072137 0.000000277 0.000041859 -0.000018072 -0.000027444 -0.000056551 -0.000021240 0.000019072 -0.000104803 -0.000033490 -0.000032185 0.000040529 0.000019495 0.000004888 0.000035769 0.000022843 -0.000005024 0.000024536 -0.000025632 0.000032066 0.000021035 -0.000003088 -0.000020299 -0.000024104 -0.000018640 -0.000014585 0.000001937 -0.000015916 0.000010873 -0.000001165 0.000000076 0.000006759 -0.000021867 0.000000261 0.000000200 0.000020625 -0.000021913 -0.000051716 -0.000002921 -0.000029602 -0.000041292 -0.000001143 -0.000019757 0.000054222 -0.000016338 -0.000027799 0.000042518 -0.000011623 182.12179999999995 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000210879 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H13N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.12179999999995 0 1 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17904.inp" -scrdir="/scratch/" chk=000210879-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210879 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000056 0.027082 0.009363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.734577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.0478177054 166 388 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 182.12179999999995 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834595 0.000000 2.358225 4.904507 0.000000 2.358796 4.904717 2.441142 0.000000 4.138587 6.828569 2.446638 2.446723 0.000000 4.696850 7.157124 2.339866 4.109723 2.338826 0.000000 4.697332 7.157169 4.109673 2.339798 2.338978 4.676011 0.000000 1.476009 2.465158 2.809076 3.738690 5.084630 4.985645 6.042793 0.000000 1.475968 2.465931 3.738540 2.810792 5.085817 6.042952 4.987755 2.491263 0.000000 2.469797 1.481100 3.973967 4.668268 6.153847 6.068508 6.951048 1.543442 2.917377 0.000000 2.470674 1.481072 4.670654 3.975505 6.156606 6.954361 6.070170 2.917534 1.543871 2.460067 0.000000 1.377729 4.131563 1.378390 1.378337 2.760867 3.568730 3.568627 2.501428 2.501800 3.586563 3.588258 0.000000 3.574363 6.193939 1.368804 2.735122 1.373581 1.374603 3.553883 4.177013 4.814440 5.293973 5.805568 2.312642 0.000000 3.574803 6.194119 2.735095 1.368934 1.373567 3.553789 1.374579 4.814086 4.178826 5.802750 5.296176 2.312669 2.296883 0.000000 2.115712 2.738749 3.518617 4.336914 5.742773 5.619820 6.625453 1.108824 2.787630 2.172252 3.342835 3.189028 4.851510 5.439411 0.000000 2.096860 3.432538 2.284568 3.929738 4.720750 4.173390 6.082738 1.100195 3.411982 2.201042 3.892220 2.559174 3.603732 4.754670 1.803290 0.000000 2.097111 3.432528 3.930812 2.287201 4.723430 6.084514 4.176615 3.412124 1.100187 3.891011 2.200604 2.560272 4.756528 3.606812 3.775044 4.187308 0.000000 2.115488 2.741185 4.334687 3.520602 5.742675 6.622848 5.622619 2.788255 1.108780 3.344696 2.172643 3.188529 5.437656 4.853131 2.626452 3.774744 1.803407 0.000000 2.774316 2.174509 3.846596 4.598767 5.875968 5.763847 6.736817 2.171315 3.349046 1.118306 2.770429 3.578862 5.041202 5.602656 3.083961 2.470878 4.125900 4.046200 0.000000 3.419404 2.118021 4.680048 5.675840 6.995976 6.609495 7.964632 2.174381 3.905676 1.105390 3.407825 4.503537 6.006143 6.765863 2.461340 2.574235 4.930825 4.143019 1.801671 0.000000 3.420118 2.118069 5.678114 4.682966 6.999887 7.968094 6.613386 3.905234 2.174982 3.407890 1.105428 4.505534 6.769096 6.009943 4.139964 4.931359 2.574778 2.461087 3.778833 4.224099 0.000000 2.776614 2.174440 4.604817 3.847525 5.880592 6.744603 5.763990 3.351053 2.171612 2.770992 1.118428 3.582274 5.608896 5.043428 4.046260 4.129761 2.469190 3.084108 2.612162 3.778893 1.801537 0.000000 3.825794 1.027280 5.809904 5.809667 7.719697 8.005776 8.005147 3.382993 3.383636 2.104863 2.104578 5.077802 7.083112 7.082922 3.640528 4.259502 4.259142 3.642934 2.568593 2.405512 2.405475 2.567705 0.000000 5.592606 8.106985 3.261900 4.685913 2.505627 1.016107 4.765685 5.977458 6.877140 7.049798 7.819587 4.376465 2.067461 3.862990 6.605556 5.186942 6.807997 7.470552 6.700407 7.611707 8.808421 7.554473 8.953240 0.000000 4.790266 7.030941 2.514971 4.690829 3.263900 1.015947 5.573577 4.769227 6.225409 5.809250 7.041066 3.879850 2.069869 4.363065 5.360142 3.814792 6.439494 6.752635 5.536122 6.194777 8.096396 6.890095 7.843154 1.775889 0.000000 5.593171 8.106996 4.686159 3.261975 2.506107 4.766041 1.016110 6.876944 5.979576 7.816174 7.051676 4.376585 3.863448 2.067582 7.473134 6.806149 5.190198 6.608163 7.546735 8.804616 7.615806 6.701095 8.952579 4.636639 5.738924 0.000000 4.790636 7.030552 4.690555 2.514621 3.263962 5.573465 1.015955 6.225414 4.771321 7.037286 5.809729 3.879464 4.362990 2.069762 6.755991 6.437903 3.817679 5.364088 6.880893 8.092948 6.197861 5.533363 7.841754 5.738509 6.422564 1.775873 0.000000 C7H13N7 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 0 182.12179999999995 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,5,3,4,1/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:27NNN2N2N2NNCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s2s9;s1s3s4;s3s5s6;s4s5s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3067642 0.4253116 0.3337448 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= 6105 NPrTT= 31209 LenC2= 5652 LenP2D= 19241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.52D-03 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -656.742551868575 -656.786019425230 -0.043467556655 -656.983220057607 -0.197200632377 -656.981959810545 0.001260247062 -656.991106673686 -0.009146863141 -656.992755732178 -0.001649058492 -656.992788752877 -0.000033020700 -656.992793016761 -0.000004263884 -656.992860482791 -0.000067466030 -656.992861169593 -0.000000686802 -656.992861006650 0.000000162943 -656.992861415102 -0.000000408452 -656.992861426431 -0.000000011329 -656.992861426825 -0.000000000394 -656.992861426939 -0.000000000114 -656.992861426939 0.000000000000 -656.992861427 16 6.539898778447e+02 -3.354608759072e+03 1.132578202095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.97D+02 9.64D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 8.94D+01 1.96D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 3.39D-01 9.41D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.86D-04 2.40D-03. 55 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 3.38D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 2.19D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 3.53D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.433 -0.005 141.738 -7.514 -0.019 73.671 297.034 0.005 265.098 -26.316 -0.073 118.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.500S 2017-11-20T12:39:48.000+01:00 -14.01703 -14.00538 -14.00537 -13.97932 -13.97222 -13.97214 -13.97212 -9.99356 -9.99354 -9.98924 -9.91821 -9.91816 -9.91671 -9.91661 -0.93160 -0.87662 -0.85915 -0.82723 -0.80088 -0.77417 -0.76874 -0.69077 -0.64683 -0.59429 -0.57204 -0.57144 -0.52184 -0.51527 -0.48589 -0.47318 -0.44308 -0.43946 -0.40972 -0.40793 -0.40346 -0.40258 -0.39205 -0.38462 -0.36233 -0.34180 -0.31942 -0.30958 -0.30636 -0.30267 -0.29638 -0.29055 -0.20418 -0.19721 -0.19464 -0.19426 -0.18238 -0.16475 -0.01698 -0.01639 0.06396 0.07684 0.08023 0.09467 0.10130 0.11432 0.11472 0.11956 0.12326 0.12848 0.14159 0.14860 0.16237 0.17526 0.17990 0.18385 0.19066 0.19459 0.20222 0.20704 0.20948 0.22857 0.23159 0.23747 0.24510 0.27433 0.27996 0.28416 0.29991 0.30489 0.31637 0.32046 0.32286 0.33383 0.35178 0.35600 0.36443 0.36614 0.37098 0.39539 0.41795 0.41996 0.42613 0.43276 0.44548 0.44726 0.46734 0.47197 0.50152 0.52215 0.52949 0.55093 0.55620 0.56518 0.56768 0.57189 0.58840 0.65757 0.66744 0.68516 0.70860 0.71026 0.73468 0.75049 0.76097 0.78535 0.81065 0.83688 0.84463 0.86548 0.88744 0.89126 0.92595 0.93096 0.93447 0.93975 0.96067 0.96090 1.03148 1.03339 1.05111 1.06357 1.11890 1.12317 1.13067 1.18196 1.19637 1.20277 1.23518 1.27318 1.30544 1.37107 1.38907 1.41981 1.46292 1.46862 1.50571 1.51765 22.39926 22.46828 22.47350 22.51129 22.56837 22.62194 22.66639 31.46084 31.47144 31.48922 31.51359 31.53777 31.56414 31.58641 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 N N N N N N N C C C C C C C H H H H H H H H H H H H H -0.140108 -0.294401 -0.169329 -0.169106 -0.152625 -0.594036 -0.594007 -0.346072 -0.346091 -0.408386 -0.408485 0.186120 0.050210 0.050181 0.216142 0.258885 0.258710 0.216204 0.194031 0.213224 0.213239 0.193951 0.266933 0.327921 0.324477 0.327915 0.324503 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 N N N N N N N C C C C C C C -0.140108 -0.027467 -0.169329 -0.169106 -0.152625 0.058361 0.058411 0.128955 0.128823 -0.001131 -0.001295 0.186120 0.050210 0.050181 0.00000 -1.66687866e-01 1.04444135e-03 -4.45635444e-01 1.78433283e+02 -4.83581766e-03 1.41738240e+02 -7.51391614e+00 -1.90085347e-02 7.36706293e+01 -8.4735 -0.0003 0.0006 0.0006 8.6979 13.2973 43.1779 64.7776 135.0712 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 43.1775 64.6360 135.0680 155.0754 190.9626 196.8658 246.7702 259.9708 297.0887 342.8384 381.5826 407.6812 434.3208 448.0685 452.1024 488.8323 531.8368 532.8138 533.6412 575.7243 576.8410 626.8137 676.0025 702.7176 706.2098 790.0193 824.9541 843.5639 878.3949 897.2741 911.7961 951.5330 1011.0667 1028.9887 1053.0920 1054.6632 1096.3817 1121.4258 1153.6173 1160.3957 1164.7763 1194.2765 1258.3439 1268.2252 1276.4227 1295.7919 1312.9703 1331.9496 1357.1938 1377.9858 1416.3951 1442.5701 1452.6898 1457.3326 1459.4124 1463.9080 1468.6545 1503.3525 1520.3129 1544.5000 1592.3783 1628.5774 2871.0569 2876.9311 2977.4617 2980.1988 3038.7904 3041.7520 3103.5277 3104.0559 3462.0506 3560.0483 3561.6148 3722.2495 3722.5007 4.2325 3.4393 3.7974 7.1062 4.9975 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