Gaussian 09 GINC-KIMIK2025 CBGUSER 000287919 EM64L-G09RevD.01 15-Apr-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 126.0917 0 1 AuxInfo=1/0/N:6,7,8,4,5,9,10,3,2,1/E:(1,2,3)(4,5)(6,7)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s3;s1s4;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20150.inp" -scrdir="/scratch/" chk=000287919.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 000287919 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 3 4 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4428 1.4428 1.511 1.5002 1.5002 1.5438 1.5437 1.5443 1.5377 1.1114 1.1104 1.5377 1.1104 1.1114 1.0975 1.094 1.0942 1.0942 1.0975 1.0941 1.0938 1.0946 1.0938 1.1042 1.1033 1.1033 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 9 3 3 4 2 2 2 6 6 7 2 2 2 9 9 11 2 2 2 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 1 4 4 24 1 1 1 5 5 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 4 5 5 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 112.0758 113.6509 113.663 108.5153 108.1651 108.1826 113.2096 108.2716 109.4458 109.4421 108.4094 112.7245 109.2344 109.6743 109.4489 107.3114 108.4121 109.2387 112.7245 109.4383 109.678 107.3108 110.7085 111.0428 112.3583 107.646 107.5196 107.3549 112.3599 110.7126 111.0407 107.5333 107.3489 107.6343 111.868 111.0203 111.8661 107.1439 107.5361 107.147 110.6213 108.8634 102.421 111.7151 112.2977 110.5036 110.6309 102.4199 108.8613 112.295 111.7119 110.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 10 10 10 9 9 9 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 24 25 5 26 27 6 7 8 6 7 8 9 11 12 9 11 12 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 57.8162 -65.299 177.6832 -57.8059 -177.6737 65.3102 59.1245 176.1942 -62.3368 -176.0968 -59.0271 62.4419 -171.6473 66.7455 -52.4511 60.8541 -60.7531 -179.9497 171.6682 52.4807 -66.7181 -60.8401 179.9724 60.7736 51.1806 170.6967 -69.0499 -65.8318 53.6843 173.9378 174.9394 -65.5445 54.7089 69.2267 -51.0252 -170.5279 -173.7722 65.9759 -53.5269 -54.5411 -174.7929 65.7043 60.4656 -179.8978 -60.2584 -60.2727 59.3639 179.0033 -178.7764 -59.1397 60.4997 -58.9062 62.5398 -172.6536 64.5558 -173.9982 -49.1916 -177.9673 -56.5213 68.2853 58.8823 172.6326 -62.5656 177.9441 -68.3056 56.4962 -64.5838 49.1666 173.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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= 4465 NPrTT= 21997 LenC2= 4362 LenP2D= 15406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.12D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00230 0.00291 0.00440 0.00588 0.00774 0.01099 0.01716 0.03111 0.04262 0.04987 0.05022 0.05065 0.05244 0.05333 0.05361 0.05464 0.05502 0.05589 0.05595 0.05708 0.05741 0.06052 0.06234 0.06379 0.08238 0.08797 0.08987 0.09460 0.10858 0.11629 0.12333 0.13119 0.15071 0.15169 0.15431 0.15859 0.15956 0.15999 0.16000 0.16000 0.16002 0.16010 0.16129 0.16681 0.16938 0.22068 0.24727 0.26003 0.27585 0.28285 0.28336 0.28833 0.29003 0.31927 0.32333 0.32454 0.32516 0.33016 0.33220 0.33322 0.33342 0.33577 0.33668 0.34005 0.34018 0.34234 0.34303 0.34347 0.34369 0.34539 0.34839 0.35916 0.38195 0.40276 RFO step: Lambda=-8.84676373D-08. 1 2 0.00069843 0.00000027 0.00000041 0.00000034 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 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 A49 A50 A51 A52 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 D67 D68 D69 2.78050 2.78042 2.86340 2.81106 2.81105 2.93360 2.93355 2.94819 2.90898 2.11357 2.08449 2.90915 2.08441 2.11374 2.08752 2.08764 2.08734 2.08744 2.08761 2.08758 2.08892 2.08906 2.08896 2.10097 2.08455 2.08454 2.10100 1.90272 2.01504 2.01616 1.89890 1.89711 1.89798 1.97143 1.87759 1.90918 1.90823 1.91793 1.95973 1.91719 1.89182 1.88921 1.88631 1.91768 1.91720 1.96011 1.88853 1.89230 1.88634 1.92087 1.91559 1.96536 1.89553 1.89553 1.86910 1.96499 1.92155 1.91512 1.89597 1.86919 1.89515 1.94596 1.92398 1.94520 1.87909 1.88769 1.87931 1.94543 1.91348 1.84119 1.90782 1.93875 1.91627 1.94605 1.84122 1.91337 1.93865 1.90747 1.91620 1.00272 -1.11205 3.10879 -1.00258 -3.10889 1.11208 1.00931 3.04860 -1.11293 -3.03092 -0.99164 1.13002 -2.95788 1.21828 -0.88126 1.02567 -1.08135 3.10229 2.95914 0.88350 -1.21633 -1.02501 -3.10065 1.08270 0.87269 2.95790 -1.24491 -1.17960 0.90561 2.98599 3.03254 -1.16544 0.91494 1.25382 -0.86457 -2.94943 -2.97764 1.18716 -0.89771 -0.90598 -3.02437 1.17395 1.06339 -3.13376 -1.04794 -1.05203 1.03401 3.11983 -3.10394 -1.01790 1.06792 -1.03268 1.08538 -3.08056 1.11482 -3.05030 -0.93306 -3.12639 -1.00833 1.10891 1.03190 3.08015 -1.08618 3.12506 -1.10988 1.00697 -1.11623 0.93202 3.04887 -0.00003 -0.00004 -0.00001 0.00005 0.00003 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00003 0.00004 0.00004 0.00002 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00011 -0.00011 0.00013 0.00014 0.00014 0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00005 0.00005 0.00003 0.00005 0.00005 0.00005 0.00005 0.00004 0.00001 0.00001 0.00004 0.00000 -0.00010 -0.00015 -0.00010 -0.00009 -0.00014 0.00003 0.00007 0.00006 0.00008 -0.00010 -0.00008 -0.00006 0.00010 0.00003 0.00012 -0.00010 -0.00006 -0.00010 0.00005 0.00009 0.00012 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00006 0.00005 -0.00001 -0.00001 -0.00001 0.00010 0.00005 0.00006 -0.00009 -0.00003 -0.00008 0.00007 0.00006 0.00005 -0.00002 -0.00008 -0.00008 -0.00008 -0.00006 -0.00002 0.00007 0.00002 0.00005 0.00024 0.00019 0.00021 -0.00015 -0.00020 -0.00019 -0.00024 -0.00025 -0.00030 0.00015 0.00014 0.00009 0.00019 0.00022 0.00018 -0.00017 -0.00014 -0.00018 -0.00012 -0.00013 -0.00015 0.00006 0.00005 0.00003 -0.00011 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00028 -0.00028 -0.00028 -0.00012 -0.00012 -0.00012 -0.00012 -0.00014 -0.00017 -0.00006 -0.00009 -0.00011 -0.00023 -0.00025 -0.00028 -0.00006 0.00000 -0.00017 -0.00016 -0.00010 -0.00027 0.00006 0.00012 -0.00006 0.00009 0.00019 0.00003 -0.00001 0.00009 -0.00007 0.00021 0.00031 0.00015 -0.00004 -0.00005 -0.00007 0.00010 0.00006 0.00000 -0.00002 0.00015 -0.00006 0.00000 0.00003 -0.00003 0.00003 0.00002 0.00008 0.00004 0.00005 0.00006 0.00009 0.00002 0.00006 0.00004 0.00008 -0.00004 0.00001 0.00001 -0.00003 0.00016 0.00013 0.00018 0.00030 -0.00002 0.00000 0.00017 -0.00007 0.00002 -0.00011 -0.00004 -0.00011 0.00001 0.00000 0.00027 -0.00011 -0.00006 -0.00001 -0.00006 0.00020 0.00005 -0.00010 0.00009 -0.00012 0.00026 -0.00005 -0.00022 0.00003 0.00021 0.00016 -0.00017 -0.00016 0.00006 -0.00012 0.00007 0.00004 0.00001 -0.00003 -0.00008 -0.00002 -0.00003 0.00002 -0.00015 0.00020 -0.00004 -0.00002 0.00005 -0.00014 0.00000 -0.00005 0.00015 -0.00002 0.00004 -0.00020 -0.00011 -0.00002 0.00010 0.00020 0.00046 0.00037 0.00034 0.00122 0.00112 0.00109 0.00044 0.00055 0.00076 -0.00021 -0.00011 0.00011 -0.00033 -0.00053 -0.00035 0.00029 0.00010 0.00028 0.00095 0.00088 0.00100 0.00100 0.00092 0.00105 0.00116 0.00108 0.00120 0.00009 0.00003 0.00019 0.00003 -0.00003 0.00013 -0.00005 -0.00010 0.00005 0.00091 0.00094 0.00095 0.00080 0.00083 0.00085 0.00094 0.00097 0.00098 0.00021 0.00035 0.00044 0.00004 0.00019 0.00027 0.00006 0.00020 0.00029 -0.00031 -0.00049 -0.00045 -0.00024 -0.00042 -0.00038 -0.00023 -0.00040 -0.00037 -0.00015 -0.00016 0.00007 0.00024 0.00019 0.00001 -0.00002 0.00010 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00011 0.00008 0.00010 0.00011 0.00012 0.00007 0.00011 0.00009 0.00013 0.00000 0.00001 0.00001 0.00001 0.00016 0.00003 0.00003 0.00020 -0.00011 -0.00014 0.00019 0.00000 0.00009 -0.00003 -0.00014 -0.00020 -0.00005 0.00010 0.00030 0.00001 -0.00016 -0.00008 -0.00015 0.00025 0.00015 0.00002 0.00008 -0.00016 0.00031 -0.00003 -0.00023 0.00002 0.00026 0.00013 -0.00020 -0.00017 0.00005 -0.00009 0.00011 -0.00002 0.00006 -0.00004 -0.00009 -0.00003 0.00007 0.00007 -0.00010 0.00011 -0.00006 -0.00009 0.00013 -0.00008 0.00005 -0.00008 0.00007 -0.00010 -0.00003 -0.00026 -0.00013 0.00005 0.00012 0.00026 0.00070 0.00056 0.00055 0.00106 0.00092 0.00091 0.00020 0.00030 0.00046 -0.00006 0.00004 0.00019 -0.00014 -0.00031 -0.00017 0.00012 -0.00004 0.00009 0.00083 0.00074 0.00085 0.00106 0.00097 0.00108 0.00105 0.00096 0.00107 -0.00005 -0.00009 0.00005 -0.00025 -0.00030 -0.00016 -0.00017 -0.00022 -0.00007 0.00079 0.00079 0.00078 0.00075 0.00075 0.00074 0.00071 0.00071 0.00070 0.00015 0.00036 0.00027 -0.00012 0.00009 0.00000 0.00012 0.00032 0.00023 -0.00022 -0.00029 -0.00042 -0.00025 -0.00033 -0.00045 -0.00002 -0.00009 -0.00022 2.78035 2.78026 2.86346 2.81130 2.81124 2.93361 2.93354 2.94829 2.90894 2.11355 2.08450 2.90913 2.08442 2.11374 2.08763 2.08773 2.08744 2.08755 2.08773 2.08766 2.08903 2.08914 2.08909 2.10097 2.08456 2.08456 2.10100 1.90288 2.01507 2.01620 1.89909 1.89700 1.89783 1.97162 1.87759 1.90926 1.90820 1.91779 1.95953 1.91714 1.89192 1.88952 1.88632 1.91752 1.91712 1.95996 1.88878 1.89245 1.88636 1.92095 1.91543 1.96567 1.89550 1.89530 1.86912 1.96525 1.92168 1.91492 1.89579 1.86924 1.89506 1.94607 1.92395 1.94527 1.87905 1.88761 1.87928 1.94550 1.91355 1.84109 1.90793 1.93869 1.91618 1.94617 1.84113 1.91342 1.93857 1.90754 1.91610 1.00268 -1.11231 3.10865 -1.00253 -3.10877 1.11233 1.01002 3.04916 -1.11238 -3.02986 -0.99072 1.13092 -2.95768 1.21859 -0.88080 1.02561 -1.08132 3.10248 2.95899 0.88320 -1.21651 -1.02489 -3.10069 1.08279 0.87352 2.95864 -1.24405 -1.17854 0.90658 2.98707 3.03358 -1.16448 0.91601 1.25377 -0.86466 -2.94938 -2.97789 1.18685 -0.89786 -0.90615 -3.02459 1.17388 1.06418 -3.13296 -1.04716 -1.05128 1.03476 3.12056 -3.10323 -1.01719 1.06862 -1.03253 1.08574 -3.08029 1.11470 -3.05021 -0.93306 -3.12628 -1.00801 1.10914 1.03169 3.07986 -1.08660 3.12481 -1.11021 1.00652 -1.11625 0.93192 3.04865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000016 0.002991 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409517e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 10 3 4 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4714 1.4713 1.5152 1.4876 1.4875 1.5524 1.5524 1.5601 1.5394 1.1185 1.1031 1.5395 1.103 1.1185 1.1047 1.1047 1.1046 1.1046 1.1047 1.1047 1.1054 1.1055 1.1054 1.1118 1.1031 1.1031 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 9 3 3 4 2 2 2 6 6 7 2 2 2 9 9 11 2 2 2 10 10 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 1 4 4 24 1 1 1 5 5 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 4 5 5 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 109.018 115.4532 115.5177 108.7988 108.6964 108.746 112.9545 107.5781 109.3878 109.3337 109.8896 112.284 109.8469 108.3931 108.2438 108.0779 109.8749 109.8473 112.3062 108.2048 108.4208 108.0795 110.0577 109.7553 112.6068 108.6056 108.6059 107.0916 112.5855 110.0966 109.7282 108.6309 107.0967 108.5838 111.4955 110.2358 111.452 107.6638 108.1568 107.6764 111.4651 109.6342 105.4923 109.31 111.0821 109.7944 111.5002 105.494 109.6278 111.0764 109.2902 109.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 10 10 10 9 9 9 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 24 25 5 26 27 6 7 8 6 7 8 9 11 12 9 11 12 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 57.4514 -63.7159 178.1203 -57.4436 -178.1262 63.7174 57.8295 174.6719 -63.7662 -173.6592 -56.8167 64.7452 -169.474 69.8025 -50.4924 58.7664 -61.9571 177.7481 169.546 50.621 -69.6907 -58.7289 -177.6539 62.0344 50.0016 169.475 -71.3279 -67.5859 51.8875 171.0846 173.7516 -66.775 52.4221 71.8384 -49.5363 -168.9901 -170.6062 68.019 -51.4347 -51.909 -173.2837 67.2625 60.9278 -179.5511 -60.0423 -60.2769 59.2442 178.753 -177.8427 -58.3215 61.1872 -59.1683 62.1878 -176.5032 63.8745 -174.7694 -53.4604 -179.1292 -57.7731 63.5359 59.1237 176.4795 -62.2338 179.0529 -63.5914 57.6954 -63.9551 53.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:6,7,8,4,5,9,10,3,2,1/E:(1,2,3)(4,5)(6,7)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s3;s1s4;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865757 0.000000 4.321988 1.510953 0.000000 2.451273 1.500229 2.520389 0.000000 2.451424 1.500213 2.520549 2.435314 0.000000 5.153605 2.473966 1.543750 2.949635 3.846030 0.000000 5.153783 2.474230 1.543738 3.846186 2.949208 2.502125 0.000000 4.851844 2.550916 1.544345 3.081882 3.083127 2.521023 2.520955 0.000000 1.442800 2.464161 3.841633 1.537654 2.862376 4.270229 4.922020 4.523295 0.000000 1.442788 2.464209 3.841804 2.862281 1.537678 4.921640 4.270499 4.524092 2.393328 0.000000 2.749679 2.184998 2.876804 1.111435 2.727334 3.459468 4.281965 2.842462 2.179546 3.293266 0.000000 3.403014 2.140390 2.712515 1.110407 3.404816 2.510050 4.116446 3.358576 2.175870 3.862086 1.789628 0.000000 3.403004 2.140415 2.713011 3.404833 1.110384 4.116121 2.509804 3.360921 3.861995 2.175736 3.746857 4.254009 0.000000 2.750142 2.184982 2.876786 2.727495 1.111432 4.282326 3.458069 2.843675 3.293726 2.179612 2.547312 3.746875 1.789600 0.000000 5.163246 2.653496 2.187659 3.180287 4.066116 1.097485 2.794055 3.483613 4.203998 4.897315 3.963390 2.667586 4.281281 4.735140 0.000000 6.197076 3.434193 2.189286 3.997423 4.679399 1.094045 2.697733 2.817471 5.357530 5.875362 4.381449 3.541013 4.783019 5.038311 1.768999 0.000000 5.120860 2.820679 2.205831 2.707789 4.235608 1.094241 3.477990 2.750145 4.065184 5.191512 3.066198 1.983149 4.739702 4.527311 1.767729 1.763092 0.000000 5.123091 2.822485 2.205818 4.236503 2.709444 3.477846 1.094214 2.748793 5.193619 4.068217 4.526745 4.740438 1.986213 3.065224 3.823970 3.699776 4.355731 0.000000 5.161738 2.652734 2.187702 4.066205 3.177123 2.795349 1.097488 3.483498 4.897068 4.201677 4.734594 4.282688 2.663209 3.959687 2.640110 3.090880 3.824482 1.767864 0.000000 6.197301 3.434189 2.189265 4.679230 3.997785 2.696478 1.094067 2.818711 5.875207 5.358030 5.038335 4.782412 3.541863 4.381546 3.087056 2.428905 3.699687 1.763019 1.768887 0.000000 4.732726 2.838557 2.199955 2.794374 3.481441 2.786331 3.490480 1.093816 4.264344 4.735127 2.272309 2.962086 4.038363 3.110100 3.774820 3.201892 2.566654 3.778229 4.348571 3.814764 0.000000 5.937973 3.496199 2.189948 4.072911 4.072815 2.766610 2.764722 1.094601 5.554144 5.554063 3.850644 4.168454 4.168667 3.850304 3.798082 2.619129 3.062468 3.057462 3.797123 2.618724 1.760807 0.000000 4.729688 2.836970 2.199936 3.477059 2.794115 3.490557 2.788053 1.093820 4.731309 4.263273 3.104331 4.033569 2.964922 2.270722 4.348549 3.814859 3.778424 2.567384 3.775332 3.206450 1.764615 1.760846 0.000000 2.081139 2.754666 4.122049 2.200021 3.304894 4.349067 5.017115 5.102920 1.104216 2.682731 3.109234 2.515392 4.117015 4.003825 4.000405 5.434073 4.262676 5.393032 4.753161 5.966283 4.975929 6.071022 5.398990 0.000000 1.995907 3.443176 4.704348 2.206561 3.819176 4.996144 5.911531 5.187298 1.103270 3.281176 2.484331 2.599538 4.871374 4.041994 4.985519 6.067287 4.577312 6.192955 5.947563 6.819502 4.719946 6.204511 5.412020 1.813813 0.000000 1.995885 3.443175 4.704500 3.818963 2.206553 5.911223 4.996137 5.188331 3.281169 1.103274 4.041296 4.871335 2.599492 2.484230 5.947635 6.819672 6.191268 4.579935 4.982519 6.067941 5.416592 6.204267 4.719181 3.640803 3.989793 0.000000 2.081107 2.754895 4.122408 3.305050 2.200005 5.016486 4.350043 5.103824 2.682792 1.104220 4.003641 4.117476 2.515035 3.109240 4.752931 5.966736 5.390088 4.267140 3.998881 5.434682 5.402133 6.071120 4.975659 2.497741 3.640788 1.813818 0.000000 2.3333087 0.8984441 0.7856259 -9.91297 -9.91295 -9.87678 -9.87672 -9.87669 -0.93802 -0.83121 -0.71614 -0.69371 -0.62223 -0.62030 -0.60615 -0.57684 -0.51409 -0.48264 -0.44222 -0.41762 -0.40873 -0.40855 -0.39537 -0.38031 -0.37722 -0.37016 -0.34956 -0.33142 -0.32701 -0.32198 -0.31278 -0.30980 -0.30280 -0.29043 -0.27486 -0.24362 -0.19550 -0.16303 0.06358 0.07778 0.09320 0.10678 0.10857 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2.539178 0.000000 1.471376 2.478009 3.866565 1.539366 2.857896 4.296894 4.946734 4.582104 0.000000 1.471336 2.477855 3.867131 2.857252 1.539455 4.943681 4.294549 4.589130 2.395976 0.000000 2.762222 2.173827 2.921226 1.118451 2.720428 3.524584 4.326748 2.920293 2.169584 3.285620 0.000000 3.422392 2.131602 2.731064 1.103064 3.385491 2.551517 4.137378 3.398908 2.156285 3.846521 1.798153 0.000000 3.422395 2.131570 2.733175 3.385429 1.103022 4.132245 2.542844 3.417278 3.846477 2.155823 3.742001 4.235012 0.000000 2.764035 2.174165 2.921796 2.721435 1.118542 4.331668 3.509904 2.931868 3.287656 2.170093 2.543345 3.742531 1.798211 0.000000 5.193345 2.657813 2.192377 3.175401 4.052011 1.104670 2.802881 3.503837 4.186356 4.878809 3.988806 2.672850 4.270275 4.750792 0.000000 6.276935 3.448307 2.188539 4.044729 4.691991 1.104734 2.665695 2.830481 5.394994 5.891406 4.469535 3.607180 4.787171 5.090932 1.794283 0.000000 5.239686 2.868393 2.224480 2.787112 4.284995 1.104573 3.491920 2.756760 4.142243 5.258392 3.163749 2.077423 4.781739 4.598342 1.794156 1.777016 0.000000 5.242508 2.873318 2.224236 4.284266 2.785819 3.491248 1.104628 2.751460 5.264153 4.149503 4.586461 4.783747 2.083496 3.145620 3.851405 3.664699 4.379534 0.000000 5.187054 2.655970 2.192887 4.056876 3.155133 2.807286 1.104714 3.503144 4.883733 4.172697 4.749009 4.285446 2.641768 3.964060 2.653886 3.078898 3.853748 1.794518 0.000000 6.275540 3.447927 2.188145 4.692003 4.040293 2.661662 1.104702 2.833269 5.892450 5.393137 5.088084 4.789323 3.602728 4.461000 3.066913 2.345169 3.664302 1.777093 1.794048 0.000000 4.850832 2.853716 2.218048 2.852920 3.546505 2.803853 3.515769 1.105407 4.333430 4.813778 2.367224 3.003817 4.099096 3.204483 3.789425 3.227578 2.566274 3.798657 4.372541 3.828310 0.000000 6.052336 3.512161 2.202073 4.129322 4.132770 2.776262 2.767636 1.105482 5.617329 5.619743 3.948462 4.220820 4.228029 3.951682 3.815549 2.616307 3.051478 3.031557 3.810462 2.612043 1.784827 0.000000 4.836183 2.846291 2.217517 3.519709 2.857561 3.516313 2.809578 1.105432 4.792039 4.333448 3.167333 4.068420 3.027947 2.364457 4.371929 3.830610 3.799585 2.568954 3.790825 3.242700 1.790383 1.784989 0.000000 2.121404 2.740622 4.098582 2.176601 3.271605 4.320038 4.989418 5.118105 1.111785 2.672883 3.090696 2.469631 4.066422 3.978769 3.925406 5.410119 4.294827 5.422414 4.687996 5.922764 5.005192 6.081707 5.422363 0.000000 2.061271 3.443066 4.710991 2.192732 3.840791 4.981769 5.924444 5.240330 1.103095 3.326094 2.474841 2.530020 4.878995 4.072617 4.918360 6.071272 4.604164 6.263184 5.919054 6.817758 4.780718 6.260879 5.484231 1.812048 0.000000 2.061257 3.442902 4.711821 3.840095 2.192737 5.921917 4.976140 5.250929 3.326118 1.103092 4.070325 4.878872 2.529776 2.474951 5.912405 6.816895 6.260578 4.607690 4.898010 6.067712 5.512906 6.264653 4.785382 3.662902 4.109459 0.000000 2.121297 2.740508 4.099184 3.271198 2.176432 4.981374 4.323442 5.124633 2.672795 1.111799 3.977198 4.067066 2.468278 3.090885 4.676468 5.919127 5.407798 4.313278 3.917987 5.411154 5.438229 6.084063 5.009561 2.465795 3.662815 1.812009 0.000000 2.3227169 0.8783534 0.7713974 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= 133 133 133 133 133 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 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= 4465 NPrTT= 21997 LenC2= 4357 LenP2D= 15362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.155594551003 -444.230651794563 -0.075057243560 -444.384777549444 -0.154125754881 -444.385962393784 -0.001184844341 -444.389968082124 -0.004005688339 -444.389999692723 -0.000031610600 -444.390007724605 -0.000008031881 -444.389818758680 0.000188965925 -444.389819032801 -0.000000274121 -444.389819106846 -0.000000074045 -444.389819201686 -0.000000094839 -444.389819204393 -0.000000002707 -444.389819204616 -0.000000000223 -444.389819204624 -0.000000000009 -444.389819204641 -0.000000000017 -444.389819205 15 4.423690234569e+02 -2.240675631941e+03 7.508390049424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00793396e-01 1.03562436e-03 -5.08522203e-02 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016829102 -0.000111611 -0.010164950 0.003259729 -0.000100139 -0.008825823 -0.002427827 0.000040542 0.005527337 -0.003214905 -0.002724438 0.011344508 -0.003200026 0.002957135 0.011301174 0.000814397 0.000562536 0.002798722 0.000790536 -0.000522099 0.002808304 -0.000287334 -0.000013742 -0.001621803 0.001306447 -0.007453738 -0.006357336 0.001342503 0.007301915 -0.006482092 0.001961278 0.001328861 -0.002899901 0.003836858 0.003715266 -0.000395721 0.003791592 -0.003711098 -0.000319986 0.001972213 -0.001384865 -0.002877206 0.002313319 0.001246185 0.004710970 -0.006899612 0.001456948 -0.001958258 0.000298820 -0.005436127 -0.003787107 0.000346132 0.005370309 -0.003943262 0.002332515 -0.001133179 0.004723849 -0.006883323 -0.001495288 -0.001918371 0.002804626 -0.006542984 -0.002842530 -0.007149552 0.000027888 0.000236660 0.002849923 0.006462819 -0.002967076 -0.004238725 -0.003193216 0.004350693 -0.004164819 -0.005443624 0.002682307 -0.004150221 0.005507301 0.002586688 -0.004233644 0.003288442 0.004290207 0.016829102 0.004620975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.394418344837 -444.394483739947 -0.000065395109 -444.394482511829 0.000001228118 -444.394484349140 -0.000001837312 -444.394219304117 0.000265045024 -444.394219658723 -0.000000354606 -444.394219627109 0.000000031614 -444.394219721537 -0.000000094428 -444.394219723499 -0.000000001962 -444.394219723656 -0.000000000157 -444.394219723660 -0.000000000003 -444.394219723650 0.000000000010 -444.394219724 12 4.420840732602e+02 -2.232451719119e+03 7.469048643796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 939524096 MDV= 898539482 LenX= 898539482 LenY= 898521085 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O 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 -18.751225 -13.984968 -9.939110 -9.932230 -9.932211 -9.913793 -9.913758 -9.881243 -9.881066 -9.880694 -0.925180 -0.830771 -0.715994 -0.691474 -0.618442 -0.616617 -0.610133 -0.572111 -0.515419 -0.481478 -0.439668 -0.414169 -0.407604 -0.407334 -0.393517 -0.380807 -0.375669 -0.366111 -0.348036 -0.331792 -0.327300 -0.319890 -0.311903 -0.311376 -0.302906 -0.289634 -0.276498 -0.249747 -0.196775 -0.159848 0.058283 0.074723 0.094864 0.103510 0.105022 0.113394 0.115757 0.118025 0.122600 0.133939 0.142296 0.143030 0.158507 0.166548 0.176084 0.176292 0.179006 0.184280 0.193471 0.194994 0.198651 0.208406 0.223233 0.228346 0.229120 0.238377 0.259045 0.266477 0.292890 0.295481 0.311633 0.334467 0.335455 0.338344 0.345019 0.350363 0.367366 0.374408 0.387037 0.388116 0.398860 0.402066 0.424109 0.455517 0.455813 0.474398 0.479129 0.511850 0.530756 0.577575 0.701559 0.714498 0.715401 0.793484 0.830062 0.874314 0.888682 0.912993 0.930141 0.934242 0.955135 0.971679 0.986375 1.023537 1.046738 1.065560 1.071143 1.074585 1.114220 1.118785 1.124226 1.131955 1.156000 1.163728 1.204397 1.213615 1.228653 1.276008 1.286067 1.294432 1.330599 1.511448 1.515857 1.719750 22.456998 22.545444 22.562691 22.621630 22.637803 22.652084 22.662004 22.669295 31.549087 41.531780 29.118257 22.049656 15.962494 15.958184 15.958587 15.956874 15.957523 15.955924 15.956027 15.956446 2.397332 1.765908 1.458960 1.487201 1.336404 1.331534 1.671510 1.572486 1.428946 1.281800 1.126868 1.358084 1.096862 1.253387 1.027090 1.237492 1.133391 1.131159 1.107123 1.093958 1.134944 1.166531 1.519942 1.269895 1.193663 1.250710 1.419961 2.002379 2.226254 1.730295 1.890655 1.054684 1.190638 1.274045 1.235650 1.217637 1.380337 1.096551 0.965761 1.186853 1.479555 1.513183 1.325818 0.913597 1.191748 1.325593 0.928799 1.158808 1.371770 1.219732 1.445597 1.318206 1.513799 1.513814 1.512901 1.319886 1.674097 1.345296 1.300348 1.092027 1.571723 1.875939 1.853597 1.796621 2.152174 1.644901 1.177868 2.154335 1.141481 1.757757 2.489690 2.077816 3.069769 2.146591 2.143740 2.165052 1.517287 2.030722 2.258052 1.962055 2.320429 2.122206 2.367312 2.608714 2.412824 2.963060 2.742191 2.956509 3.065553 2.936161 3.125740 3.109278 2.660929 2.907652 2.733693 2.711173 2.748559 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1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85935 0.94986 0.90092 1.17259 0.93759 1.29179 0.40249 0.14527 0.45136 1.15943 0.83087 0.82737 0.78355 0.88959 0.89070 1.21817 0.08274 0.04054 0.40992 1.17449 0.81404 0.73822 0.45072 0.76937 0.87879 0.86333 -0.01581 -0.03720 0.00436 1.17430 0.81418 0.73210 0.61763 0.87345 0.85125 0.91728 0.06677 0.11700 0.17943 1.17431 0.81418 0.73208 0.61784 0.87313 0.85238 0.91634 0.06644 0.11777 0.18020 1.17426 0.81424 0.72489 0.70745 0.90801 0.88426 0.91230 0.22994 0.16463 0.21962 1.17426 0.81424 0.72480 0.70838 0.90836 0.88303 0.91335 0.23191 0.16263 0.22149 1.17425 0.81430 0.72365 0.69863 0.91381 0.91916 0.87253 0.22280 0.24766 0.14127 1.17441 0.81413 0.74359 0.61665 0.86061 0.79400 0.92978 0.10529 0.10765 0.17883 1.17441 0.81413 0.74361 0.61647 0.86110 0.79223 0.93103 0.10537 0.10675 0.17932 0.51066 0.30053 0.51640 0.27094 0.51644 0.26952 0.51064 0.30118 0.50874 0.25924 0.51097 0.27838 0.51347 0.27631 0.51341 0.27558 0.50876 0.25922 0.51100 0.27771 0.51215 0.26753 0.50985 0.27602 0.51209 0.26759 0.51201 0.29862 0.51613 0.27384 0.51613 0.27382 0.51200 0.29873 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 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.243650 -0.132884 0.359674 -0.343399 -0.344681 -0.739602 -0.742444 -0.728064 -0.324936 -0.324427 0.188810 0.212667 0.214048 0.188184 0.232016 0.210652 0.210220 0.211012 0.232027 0.211289 0.220315 0.214135 0.220322 0.189372 0.210034 0.210044 0.189270 0.00000 -8.57388055e-01 2.44770454e-03 1.07425279e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1793 0.0062 0.0273 2.1794 -70.6912 -58.5230 -64.7093 0.0170 1.8545 -0.0303 -6.0500 6.1181 -0.0681 0.0170 1.8545 -0.0303 -26.2233 -0.0929 6.1950 15.7259 0.1394 6.5171 6.8375 0.0872 0.2269 -0.0539 -1525.2326 -501.1937 -292.1810 0.4769 -15.5513 0.3998 0.5577 -28.6409 0.5726 -306.6472 -294.4414 -134.9140 0.0592 -8.3921 0.0220 0 -444.3942197 3.225E-9 2.869E-5 -4.498054,4.5486929,-0.050639,0.0126311,1.3787735,-0.0225407 C01 [X(C8H17N1O1)] -0.8573881 0.0024477 0.0107425 @ -0.000023669 0.000005236 0.000016451 -0.000019406 0.000013888 0.000005856 -0.000031598 -0.000006728 0.000022297 0.000051374 -0.000104818 0.000008723 0.000032138 0.000091284 0.000007146 0.000040584 0.000031359 -0.000023330 0.000047832 -0.000029672 -0.000034801 -0.000025762 0.000000171 0.000030345 -0.000013038 0.000066447 -0.000023318 -0.000005096 -0.000076570 -0.000027559 -0.000017253 0.000010909 -0.000007764 -0.000016604 0.000004303 -0.000010117 -0.000021358 -0.000001118 -0.000008885 -0.000018861 -0.000010893 -0.000014738 0.000018286 -0.000016557 0.000042415 -0.000022756 0.000013419 0.000009040 0.000005528 -0.000045601 0.000026346 0.000012645 0.000048146 0.000009965 0.000014180 0.000022015 0.000043420 -0.000019250 -0.000016621 0.000014138 -0.000001310 -0.000028628 -0.000018160 -0.000037767 0.000000851 0.000010504 0.000007940 0.000026448 -0.000020566 0.000019840 -0.000005063 -0.000010398 0.000003260 -0.000001499 -0.000015300 0.000002330 0.000001840 -0.000020086 0.000017792 0.000007454 -0.000011625 126.0917 AuxInfo=1/0/N:6,7,8,4,5,9,10,3,2,1/E:(1,2,3)(4,5)(6,7)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s3;s1s4;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000287919 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:6,7,8,4,5,9,10,3,2,1/E:(1,2,3)(4,5)(6,7)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s3;s1s4;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20648.inp" -scrdir="/scratch/" chk=000287919-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 000287919 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000068 0.019010 0.006586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.394414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.0685910614 134 308 134 40 40 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 0 126.0917 AuxInfo=1/0/N:6,7,8,4,5,9,10,3,2,1/E:(1,2,3)(4,5)(6,7)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s3;s1s4;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923136 0.000000 4.396110 1.515245 0.000000 2.488425 1.487551 2.538936 0.000000 2.488988 1.487544 2.539832 2.419033 0.000000 5.228455 2.492779 1.552395 2.982820 3.863986 0.000000 5.226959 2.493531 1.552370 3.864934 2.975181 2.505070 0.000000 4.959635 2.563944 1.560114 3.129878 3.140511 2.540047 2.539178 0.000000 1.471375 2.478010 3.866565 1.539366 2.857897 4.296894 4.946734 4.582104 0.000000 1.471336 2.477855 3.867131 2.857252 1.539456 4.943681 4.294550 4.589130 2.395976 0.000000 2.762222 2.173828 2.921225 1.118451 2.720429 3.524583 4.326748 2.920293 2.169584 3.285621 0.000000 3.422391 2.131603 2.731064 1.103064 3.385491 2.551516 4.137378 3.398908 2.156285 3.846522 1.798153 0.000000 3.422394 2.131569 2.733174 3.385428 1.103021 4.132244 2.542843 3.417278 3.846476 2.155823 3.742001 4.235012 0.000000 2.764035 2.174165 2.921795 2.721435 1.118542 4.331667 3.509904 2.931868 3.287656 2.170094 2.543345 3.742530 1.798211 0.000000 5.193344 2.657814 2.192378 3.175401 4.052011 1.104670 2.802882 3.503837 4.186356 4.878810 3.988806 2.672850 4.270275 4.750792 0.000000 6.276935 3.448308 2.188540 4.044730 4.691991 1.104735 2.665696 2.830481 5.394995 5.891407 4.469535 3.607180 4.787171 5.090932 1.794284 0.000000 5.239686 2.868393 2.224480 2.787112 4.284995 1.104573 3.491920 2.756759 4.142244 5.258392 3.163749 2.077423 4.781739 4.598342 1.794156 1.777016 0.000000 5.242508 2.873317 2.224235 4.284266 2.785819 3.491248 1.104627 2.751460 5.264153 4.149503 4.586461 4.783747 2.083497 3.145620 3.851406 3.664699 4.379533 0.000000 5.187053 2.655969 2.192887 4.056875 3.155132 2.807285 1.104713 3.503144 4.883733 4.172697 4.749009 4.285445 2.641767 3.964059 2.653887 3.078899 3.853748 1.794518 0.000000 6.275540 3.447926 2.188145 4.692003 4.040292 2.661662 1.104702 2.833270 5.892450 5.393137 5.088084 4.789323 3.602727 4.461000 3.066914 2.345170 3.664302 1.777092 1.794048 0.000000 4.850832 2.853716 2.218048 2.852920 3.546505 2.803853 3.515769 1.105407 4.333430 4.813778 2.367223 3.003817 4.099096 3.204483 3.789425 3.227578 2.566274 3.798657 4.372540 3.828310 0.000000 6.052336 3.512161 2.202074 4.129323 4.132770 2.776263 2.767637 1.105482 5.617329 5.619743 3.948462 4.220821 4.228029 3.951682 3.815550 2.616308 3.051478 3.031557 3.810463 2.612043 1.784827 0.000000 4.836183 2.846291 2.217517 3.519709 2.857561 3.516313 2.809578 1.105432 4.792039 4.333448 3.167333 4.068420 3.027947 2.364457 4.371929 3.830610 3.799585 2.568954 3.790825 3.242700 1.790383 1.784989 0.000000 2.121403 2.740622 4.098582 2.176601 3.271605 4.320038 4.989418 5.118105 1.111785 2.672883 3.090696 2.469631 4.066422 3.978769 3.925407 5.410120 4.294828 5.422414 4.687996 5.922764 5.005192 6.081707 5.422363 0.000000 2.061271 3.443066 4.710991 2.192732 3.840791 4.981768 5.924444 5.240330 1.103094 3.326094 2.474841 2.530020 4.878994 4.072618 4.918359 6.071272 4.604165 6.263184 5.919054 6.817758 4.780718 6.260879 5.484232 1.812047 0.000000 2.061257 3.442902 4.711820 3.840095 2.192737 5.921916 4.976139 5.250928 3.326117 1.103091 4.070325 4.878872 2.529776 2.474950 5.912405 6.816895 6.260577 4.607690 4.898009 6.067711 5.512906 6.264653 4.785382 3.662901 4.109459 0.000000 2.121297 2.740507 4.099184 3.271196 2.176432 4.981373 4.323442 5.124633 2.672795 1.111798 3.977198 4.067066 2.468278 3.090885 4.676468 5.919127 5.407798 4.313278 3.917986 5.411154 5.438228 6.084063 5.009561 2.465795 3.662815 1.812009 0.000000 C8H17NO 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 0 126.0917 AuxInfo=1/0/N:6,7,8,4,5,9,10,3,2,1/E:(1,2,3)(4,5)(6,7)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s3;s1s4;s1s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3227170 0.8783535 0.7713975 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= 4465 NPrTT= 21997 LenC2= 4357 LenP2D= 15362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.46D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.168122070363 -444.240030489697 -0.071908419334 -444.389433512417 -0.149403022720 -444.390100378888 -0.000666866471 -444.394465665910 -0.004365287022 -444.394503091042 -0.000037425133 -444.394513987367 -0.000010896325 -444.394272274193 0.000241713174 -444.394272491648 -0.000000217455 -444.394272541177 -0.000000049529 -444.394272600476 -0.000000059299 -444.394272603789 -0.000000003314 -444.394272603953 -0.000000000164 -444.394272603963 -0.000000000010 -444.394272603963 0.000000000000 -444.394272604 15 4.420838149069e+02 -2.232451303003e+03 7.469046244311e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 939524096 MDV= 898539254 LenX= 898539254 LenY= 898520857 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= 9045 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148481. 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= 9045 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= 4.48D-15 1.19D-09 XBig12= 8.64D+01 2.63D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 9.70D+00 6.57D-01. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 2.80D-02 2.62D-02. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 6.20D-06 2.98D-04. 35 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 2.54D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 9.66D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.356 -0.004 95.824 -0.031 0.005 83.107 153.943 -0.017 153.221 -3.551 0.010 137.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.500S 2018-04-15T00:54:10.000+02:00 -18.75124 -13.98500 -9.93912 -9.93223 -9.93221 -9.91380 -9.91376 -9.88124 -9.88107 -9.88069 -0.92519 -0.83078 -0.71600 -0.69147 -0.61844 -0.61661 -0.61014 -0.57212 -0.51542 -0.48148 -0.43967 -0.41417 -0.40760 -0.40734 -0.39352 -0.38081 -0.37567 -0.36612 -0.34803 -0.33179 -0.32730 -0.31989 -0.31191 -0.31138 -0.30291 -0.28963 -0.27650 -0.24975 -0.19678 -0.15986 0.05828 0.07472 0.09486 0.10351 0.10502 0.11339 0.11576 0.11802 0.12260 0.13394 0.14229 0.14303 0.15851 0.16654 0.17608 0.17629 0.17900 0.18427 0.19347 0.19499 0.19865 0.20841 0.22323 0.22834 0.22912 0.23838 0.25904 0.26648 0.29289 0.29548 0.31163 0.33446 0.33545 0.33833 0.34502 0.35035 0.36736 0.37440 0.38704 0.38811 0.39885 0.40207 0.42411 0.45551 0.45581 0.47439 0.47912 0.51184 0.53076 0.57757 0.70153 0.71450 0.71539 0.79347 0.83005 0.87430 0.88864 0.91298 0.93014 0.93424 0.95513 0.97167 0.98636 1.02353 1.04673 1.06556 1.07114 1.07458 1.11422 1.11878 1.12422 1.13195 1.15600 1.16373 1.20439 1.21361 1.22865 1.27600 1.28607 1.29442 1.33060 1.51142 1.51585 1.71975 22.45699 22.54544 22.56269 22.62163 22.63781 22.65208 22.66200 22.66929 31.54906 41.53177 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 O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.243668 -0.133010 0.359796 -0.343388 -0.344651 -0.739672 -0.742512 -0.728132 -0.324892 -0.324388 0.188812 0.212674 0.214051 0.188181 0.232030 0.210672 0.210232 0.211022 0.232039 0.211307 0.220322 0.214142 0.220331 0.189369 0.210025 0.210037 0.189269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.243668 -0.133010 0.359796 0.058098 0.057581 -0.086738 -0.088143 -0.073337 0.074502 0.074918 0.00000 8.56001078e-01 1.47208688e-03 -4.84072620e-02 1.06355588e+02 -4.28004166e-03 9.58242068e+01 -3.12733197e-02 5.10619856e-03 8.31070004e+01 -15.1887 -0.0008 -0.0003 -0.0003 14.2926 25.6702 45.9905 109.6936 171.4040 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 43.1216 109.6916 171.4015 219.8451 238.0388 244.3104 270.8191 274.7132 308.6651 325.3355 368.0725 386.0326 447.8255 457.8108 465.9920 482.2251 573.8402 689.0175 785.3918 810.0657 845.2678 895.3748 905.6452 918.9411 935.7506 953.4475 1009.5628 1018.0502 1025.7477 1052.9328 1077.7541 1084.1438 1105.2255 1148.8345 1193.0564 1201.1034 1229.2290 1231.8867 1269.9151 1274.7625 1296.4943 1331.7241 1345.7581 1364.3102 1370.0973 1373.9535 1376.2346 1397.1253 1441.8947 1446.2465 1449.0608 1457.5447 1458.7387 1464.1139 1473.3500 1482.8988 1484.4138 1502.2839 2868.7158 2877.7073 2950.1151 2954.2956 2976.8324 2981.0760 2986.1850 3059.2623 3062.1674 3071.7344 3071.8058 3073.8219 3077.0299 3077.5491 3082.1915 3086.2724 3092.3001 2.4440 3.4936 1.3256 1.6377 1.1902 1.3928 2.1522 1.6857 2.5069 2.3395 2.1181 1.9225 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