Gaussian 09 GINC-KIMIK2064 CBGUSER 000216154 EM64L-G09RevD.01 22-Nov-2017 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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,7,8,9,10,4,5,13,6,11,12,3,1,2/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s1s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10543.inp" -scrdir="/scratch/" chk=000216154.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 000216154 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 14 15 15 11 30 12 5 12 20 5 6 16 17 18 19 7 8 9 21 10 22 11 23 11 24 13 14 15 25 26 27 28 29 1.3758 0.9877 1.22 1.4804 1.3955 1.0158 1.5403 1.5021 1.11 1.1106 1.1183 1.1126 1.4072 1.4026 1.3917 1.0904 1.3969 1.09 1.4054 1.0877 1.4013 1.0848 1.51 1.4891 1.3322 1.0997 1.0977 1.1042 1.0816 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 12 5 5 5 6 6 16 3 3 3 4 4 18 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 3 12 12 14 13 13 13 25 25 26 13 13 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 30 12 20 20 6 16 17 16 17 17 4 18 19 18 19 19 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 3 13 13 14 15 15 25 26 27 26 27 27 28 29 29 112.0935 120.9793 116.2641 121.4581 112.0881 109.0134 109.5513 110.3597 110.8597 104.6955 111.8896 108.9623 108.4214 109.6391 110.4874 107.3167 120.1352 120.2534 119.6096 120.7916 119.7452 119.4626 120.7811 119.9205 119.2984 118.3207 121.9834 119.6953 118.2883 120.5542 121.1574 115.1268 122.6646 122.2086 121.6103 123.7423 114.584 113.5014 121.2193 125.2512 111.5131 112.6715 110.597 107.5448 106.9743 107.2672 123.125 123.9678 112.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 12 12 12 20 20 20 5 5 20 20 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 8 8 4 4 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 2 2 3 3 12 12 12 15 15 15 12 12 14 14 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 11 11 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 9 10 4 18 19 4 18 19 2 13 2 13 3 18 19 3 18 19 3 18 19 7 8 7 8 7 8 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 9 14 15 14 15 25 26 27 25 26 27 28 29 28 29 -179.372 0.7178 104.5643 -16.8379 -133.3362 -62.6054 175.9923 59.494 6.3431 -176.4494 172.8429 -9.9497 65.5456 -173.4434 -55.3631 -171.9763 -50.9653 67.115 -57.9528 63.0581 -178.8616 -99.2675 80.2477 139.0225 -41.4624 23.4931 -156.9918 179.3775 -0.903 -0.1408 179.5787 -179.397 0.6506 0.1207 -179.8316 0.0785 179.8015 -179.6417 0.0812 -0.0397 -179.9014 179.9129 0.0512 -179.9066 0.004 0.3639 -179.7255 179.8806 -0.0234 -0.2586 179.8374 62.6499 -115.5178 -114.49 67.3423 65.402 -173.546 -53.5037 -116.5168 4.5352 124.5774 177.5911 -1.2816 -0.3513 -179.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6568 LenP2D= 21877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.94D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00266 0.00551 0.00647 0.00901 0.01048 0.01510 0.01537 0.01813 0.01998 0.02017 0.02041 0.02073 0.02086 0.02101 0.02108 0.02120 0.02131 0.02976 0.03155 0.04062 0.04216 0.04647 0.05348 0.05482 0.07212 0.07503 0.09354 0.09502 0.12884 0.12975 0.15297 0.15849 0.15975 0.15998 0.15998 0.16000 0.16009 0.16027 0.16049 0.16318 0.16581 0.21457 0.21993 0.22013 0.22139 0.23007 0.24118 0.24692 0.24890 0.25017 0.25509 0.26096 0.27351 0.28931 0.31841 0.32322 0.32528 0.32621 0.32701 0.33253 0.33684 0.33745 0.34025 0.34416 0.34776 0.34835 0.35069 0.35398 0.35862 0.36120 0.37455 0.41359 0.41620 0.44945 0.45150 0.45331 0.45499 0.46543 0.48249 0.49959 0.51053 0.59475 0.88671 RFO step: Lambda=-1.88980561D-07. 1 2 3 0.00247929 0.00000301 0.00000000 0.00000178 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.65883 1.86946 2.40659 2.77419 2.62093 1.92962 2.94431 2.87498 2.09262 2.08879 2.08594 2.09171 2.68565 2.68046 2.66540 2.07285 2.66869 2.07326 2.67109 2.06756 2.67599 2.07520 2.86436 2.85965 2.57387 2.09124 2.08391 2.08703 2.07091 2.07313 1.93545 2.13654 2.06931 2.07685 1.97102 1.87527 1.88670 1.92636 1.92980 1.87101 1.97099 1.86052 1.90590 1.91560 1.91405 1.89480 2.11452 2.11138 2.05670 2.12181 2.08130 2.07994 2.11946 2.08548 2.07821 2.08480 2.12254 2.07580 2.08581 2.09619 2.10117 2.03960 2.14579 2.09778 2.13561 2.11933 2.02813 1.99985 2.12605 2.15539 1.93482 1.94828 1.91321 1.89777 1.85543 1.91191 2.11256 2.14280 2.02724 -3.12794 0.00791 1.85113 -0.25379 -2.29762 -1.25658 2.92169 0.87785 0.08593 -3.07147 -3.08969 0.03610 1.06561 3.13881 -1.06425 -3.08918 -1.01598 1.06414 -1.07518 0.99801 3.07814 -1.66887 1.43497 2.51492 -0.66443 0.44769 -2.73166 3.10186 -0.05718 -0.00312 3.12102 -3.10230 0.04927 0.00275 -3.12886 0.00027 3.13168 -3.12389 0.00752 0.00045 -3.13403 3.13210 -0.00238 3.13906 0.00304 0.00738 -3.12863 -3.13907 -0.00340 -0.00461 3.13106 0.51817 -2.55964 -2.60778 0.59759 1.15418 -3.01041 -0.88880 -2.05240 0.06619 2.18780 3.10522 0.00169 0.03318 -3.07035 0.00004 0.00002 0.00014 -0.00006 -0.00006 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00007 -0.00006 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00003 0.00003 -0.00011 0.00008 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00005 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00003 0.00000 0.00007 -0.00003 -0.00007 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00016 0.00009 0.00007 0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00016 0.00009 0.00019 -0.00027 0.00016 -0.00030 0.00014 -0.00020 0.00004 0.00016 0.00027 -0.00021 0.00012 -0.00020 -0.00003 0.00004 -0.00008 0.00011 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00017 0.00016 0.00011 -0.00010 0.00000 -0.00007 -0.00003 -0.00012 -0.00002 0.00013 0.00011 -0.00006 -0.00008 0.00014 0.00027 0.00025 -0.00003 0.00019 0.00020 -0.00013 0.00009 0.00010 -0.00012 -0.00066 -0.00001 -0.00054 0.00033 0.00011 0.00001 -0.00002 -0.00025 -0.00034 0.00008 -0.00014 -0.00024 0.00278 0.00255 0.00319 0.00297 0.00310 0.00287 -0.00036 -0.00045 -0.00014 -0.00023 0.00029 0.00019 0.00007 -0.00003 0.00006 0.00011 0.00015 0.00020 0.00009 -0.00002 0.00019 0.00008 0.00009 0.00011 0.00004 0.00006 -0.00016 -0.00018 -0.00005 -0.00007 0.00030 0.00015 0.00083 0.00068 0.00074 0.00065 0.00069 0.00089 0.00080 0.00084 0.00008 -0.00009 -0.00008 -0.00026 0.00009 0.00003 0.00013 -0.00022 -0.00014 0.00005 0.00000 -0.00009 0.00007 -0.00006 0.00010 -0.00006 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00015 -0.00010 0.00004 -0.00004 -0.00003 0.00000 -0.00004 -0.00009 0.00001 -0.00016 0.00034 -0.00018 0.00002 -0.00026 -0.00005 0.00022 0.00000 0.00005 0.00025 0.00021 -0.00021 -0.00010 -0.00020 0.00006 -0.00008 0.00010 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00008 0.00000 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00012 -0.00006 -0.00006 -0.00002 -0.00029 0.00028 0.00003 -0.00010 -0.00008 -0.00004 0.00013 0.00006 -0.00010 -0.00024 0.00032 0.00028 0.00020 -0.00048 -0.00064 -0.00072 -0.00038 -0.00054 -0.00062 -0.00040 -0.00012 -0.00049 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0.00012 -0.00022 0.00010 0.00009 -0.00038 0.00028 -0.00004 -0.00012 -0.00020 -0.00005 0.00026 0.00017 -0.00015 -0.00032 0.00046 0.00055 0.00045 -0.00051 -0.00045 -0.00052 -0.00051 -0.00045 -0.00052 -0.00052 -0.00078 -0.00050 -0.00076 -0.00149 -0.00136 -0.00156 -0.00173 -0.00160 -0.00181 -0.00173 -0.00159 -0.00180 0.00395 0.00387 0.00452 0.00444 0.00422 0.00415 -0.00016 -0.00064 -0.00009 -0.00057 0.00020 0.00017 0.00012 0.00009 -0.00007 -0.00007 0.00041 0.00041 0.00001 0.00014 0.00004 0.00017 0.00011 0.00021 0.00011 0.00020 -0.00008 -0.00018 -0.00021 -0.00031 0.00062 0.00091 0.00087 0.00116 0.00177 0.00158 0.00158 0.00144 0.00126 0.00126 -0.00070 -0.00028 -0.00037 0.00005 2.65896 1.86950 2.40675 2.77400 2.62082 1.92967 2.94438 2.87486 2.09262 2.08876 2.08606 2.09164 2.68571 2.68042 2.66532 2.07285 2.66868 2.07324 2.67106 2.06756 2.67594 2.07518 2.86437 2.85963 2.57398 2.09122 2.08387 2.08697 2.07083 2.07303 1.93530 2.13647 2.06984 2.07640 1.97120 1.87471 1.88680 1.92638 1.92984 1.87122 1.97151 1.86053 1.90581 1.91530 1.91382 1.89490 2.11437 2.11159 2.05664 2.12186 2.08127 2.07991 2.11947 2.08548 2.07820 2.08477 2.12252 2.07585 2.08583 2.09612 2.10122 2.03961 2.14577 2.09779 2.13573 2.11911 2.02823 1.99994 2.12567 2.15567 1.93478 1.94816 1.91302 1.89772 1.85570 1.91208 2.11241 2.14248 2.02771 -3.12739 0.00836 1.85062 -0.25424 -2.29815 -1.25709 2.92124 0.87733 0.08540 -3.07225 -3.09020 0.03534 1.06412 3.13745 -1.06581 -3.09092 -1.01759 1.06234 -1.07691 0.99642 3.07634 -1.66492 1.43884 2.51944 -0.65999 0.45191 -2.72751 3.10170 -0.05781 -0.00321 3.12045 -3.10211 0.04944 0.00287 -3.12877 0.00020 3.13161 -3.12348 0.00793 0.00046 -3.13389 3.13214 -0.00221 3.13917 0.00325 0.00749 -3.12843 -3.13914 -0.00358 -0.00481 3.13075 0.51879 -2.55873 -2.60691 0.59876 1.15595 -3.00883 -0.88721 -2.05096 0.06744 2.18906 3.10452 0.00141 0.03281 -3.07029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000026 0.008872 0.002479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.348659e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 14 15 15 11 30 12 5 12 20 5 6 16 17 18 19 7 8 9 21 10 22 11 23 11 24 13 14 15 25 26 27 28 29 1.407 0.9893 1.2735 1.468 1.3869 1.0211 1.5581 1.5214 1.1074 1.1053 1.1038 1.1069 1.4212 1.4184 1.4105 1.0969 1.4122 1.0971 1.4135 1.0941 1.4161 1.0981 1.5158 1.5133 1.362 1.1066 1.1028 1.1044 1.0959 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 12 5 5 5 6 6 16 3 3 3 4 4 18 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 3 12 12 14 13 13 13 25 25 26 13 13 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 30 12 20 20 6 16 17 16 17 17 4 18 19 18 19 19 7 8 8 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 3 13 13 14 15 15 25 26 27 26 27 27 28 29 29 110.8932 122.4147 118.5626 118.9948 112.931 107.4448 108.1002 110.372 110.5695 107.2012 112.9297 106.6002 109.1998 109.7556 109.6672 108.5642 121.1531 120.973 117.8401 121.571 119.2497 119.1719 121.4361 119.4889 119.0726 119.4502 121.6125 118.9348 119.5082 120.1026 120.388 116.8603 122.9448 120.194 122.3615 121.4288 116.2033 114.5832 121.814 123.4948 110.8571 111.6282 109.619 108.7344 106.3084 109.5443 121.0407 122.7735 116.1525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 30 30 12 12 12 20 20 20 5 5 20 20 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 8 8 4 4 7 7 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 2 2 3 3 12 12 12 15 15 15 12 12 14 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 9 10 4 18 19 4 18 19 2 13 2 13 3 18 19 3 18 19 3 18 19 7 8 7 8 7 8 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 9 14 15 14 15 25 26 27 25 26 27 28 29 28 -179.2179 0.4532 106.0617 -14.541 -131.6441 -71.9969 167.4005 50.2973 4.9231 -175.982 -177.0264 2.0685 61.055 179.8404 -60.977 -176.9971 -58.2116 60.971 -61.6035 57.182 176.3646 -95.6192 82.2178 144.0941 -38.0689 25.6506 -156.5124 177.7237 -3.276 -0.179 178.8213 -177.7489 2.8231 0.1578 -179.2702 0.0156 179.4318 -178.9855 0.4307 0.0258 -179.5668 179.4561 -0.1365 179.855 0.1744 0.4231 -179.2576 -179.8553 -0.1948 -0.2638 179.3966 29.6892 -146.6565 -149.4147 34.2395 66.1299 -172.484 -50.9243 -117.5939 3.7923 125.352 177.9161 0.0969 1.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,7,8,9,10,4,5,13,6,11,12,3,1,2/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s1s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.523505 0.000000 6.389335 2.284916 0.000000 5.654469 3.755687 2.502871 0.000000 6.389735 2.809376 1.480448 1.540254 0.000000 4.152712 4.853508 3.049778 1.502099 2.523623 0.000000 3.622995 5.186820 3.407418 2.521656 3.442221 1.407164 0.000000 3.684637 5.924964 3.982648 2.519251 3.269828 1.402618 2.428543 0.000000 2.347338 6.447946 4.513006 3.805418 4.642634 2.433523 1.391717 2.812727 0.000000 2.436684 7.066310 4.970283 3.807839 4.518963 2.433949 2.812859 1.396910 2.457318 0.000000 1.375756 7.267189 5.166835 4.281021 5.058788 2.778961 2.401660 2.402170 1.405435 1.401320 0.000000 7.572390 1.220035 1.395544 3.467535 2.503229 4.239586 4.400798 5.307952 5.548304 6.304038 6.382421 0.000000 7.823723 2.411454 2.445596 4.675383 3.838743 5.128330 4.924223 6.204379 5.848707 6.975917 6.798345 1.509985 0.000000 8.980726 3.059006 3.481048 5.887007 4.795884 6.394635 6.298860 7.342310 7.159709 8.106301 8.003828 2.508106 1.489061 0.000000 7.337110 3.406915 3.086908 4.940170 4.472343 5.123045 4.558282 6.277695 5.320869 6.869892 6.431888 2.477954 1.332237 2.506409 0.000000 6.146157 4.399286 3.444474 1.109954 2.172171 2.156020 3.347935 2.719353 4.522025 4.077251 4.785837 4.339618 5.658181 6.798388 6.001165 0.000000 6.125980 3.484670 2.743588 1.110605 2.179620 2.162822 2.649982 3.412008 4.028129 4.575420 4.791666 3.320099 4.454316 5.769661 4.579718 1.758089 0.000000 7.471611 2.378698 2.125651 2.186532 1.118337 3.480614 4.408597 4.211798 5.677850 5.529083 6.124987 2.586988 4.079358 4.873826 4.896098 2.450811 2.537671 0.000000 6.233917 3.661622 2.114418 2.193172 1.112648 2.756293 3.846744 3.010629 4.837470 4.199232 4.956624 3.283887 4.494016 5.268082 5.183134 2.566496 3.107897 1.797056 0.000000 5.596221 3.193290 1.015836 2.818762 2.134156 2.832297 2.924485 3.683793 3.815351 4.433852 4.464317 2.111666 2.610498 3.689383 2.923322 3.848888 3.137187 3.021630 2.484642 0.000000 4.494442 4.712992 3.284752 2.725205 3.571938 2.166009 1.090392 3.415851 2.149100 3.903226 3.393231 3.965282 4.365901 5.819810 3.850302 3.649061 2.418697 4.397537 4.234906 2.918230 0.000000 4.579519 6.068186 4.284356 2.726045 3.274378 2.163446 3.417376 1.089968 3.902690 2.151643 3.391599 5.603204 6.662607 7.692303 6.924252 2.563474 3.754404 4.043953 2.784598 4.175415 4.317307 0.000000 2.546285 6.977438 5.154803 4.693359 5.494635 3.430654 2.173402 3.900112 1.087728 3.432455 2.161719 6.028407 6.092147 7.405807 5.344391 5.466974 4.737980 6.506783 5.773457 4.399227 2.504317 4.990066 0.000000 2.714875 7.942935 5.832263 4.678815 5.290752 3.418317 3.897684 2.160777 3.440517 1.084834 2.171091 7.201788 7.895706 8.945832 7.850647 4.792469 5.527076 6.256156 4.795384 5.310044 4.988051 2.481828 4.325711 0.000000 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4.471790 3.739733 5.706309 4.516681 6.262853 5.734296 2.747222 2.133186 3.503460 1.080388 5.471004 3.935745 4.798535 5.064601 2.827090 2.912434 6.442756 4.495415 7.293637 4.143673 3.762119 4.161051 1.801806 0.000000 0.987680 9.134786 6.951797 6.137149 6.827849 4.651695 4.366957 3.899625 3.206223 2.517533 1.972400 8.206928 8.531635 9.631196 8.140103 6.511670 6.726781 7.897962 6.529665 6.184879 5.319039 4.625086 3.523480 2.373532 9.405540 10.101869 10.472230 8.638605 7.502549 0.000000 1.1346982 0.2773273 0.2414081 -9.93147 -9.91789 -9.91237 -9.91104 -9.91012 -9.90860 -9.90527 -9.90172 -9.89318 -9.88926 -0.98588 -0.96623 -0.83717 -0.79050 -0.73869 -0.71367 -0.69204 -0.65703 -0.62848 -0.59405 -0.57328 -0.55314 -0.52666 -0.51450 -0.50396 -0.44950 -0.44376 -0.43056 -0.41366 -0.40753 -0.39645 -0.38891 -0.38555 -0.37607 -0.36848 -0.36546 -0.35415 -0.33975 -0.33004 -0.32855 -0.32111 -0.31211 -0.30266 -0.29845 -0.29151 -0.23878 -0.23439 -0.21370 -0.20249 -0.19537 -0.04560 -0.03649 -0.02798 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9.899716 1.795727 0.000000 9.873500 2.600512 4.097033 6.122874 5.178808 6.875492 6.739107 8.027638 7.762141 8.913717 8.790008 2.738226 2.152200 1.104407 3.269069 6.952504 5.733538 4.919023 5.909749 4.555511 6.054522 8.402794 7.954653 9.851761 1.769395 1.802956 0.000000 7.400063 4.524086 4.010878 6.008009 5.450752 5.916597 5.199492 6.914794 5.637648 7.262307 6.680790 3.519924 2.143693 2.781287 1.095877 7.096418 5.800340 5.913062 6.012929 3.621812 4.633630 7.649407 5.485960 8.193445 3.514639 2.463167 3.591220 0.000000 5.859678 3.947816 2.718160 4.315953 4.010461 4.075482 3.353426 5.103152 3.910120 5.496419 4.976188 2.779096 2.162492 3.543347 1.097054 5.420561 4.190002 4.676497 4.595839 2.202986 2.873790 5.885709 3.947418 6.476777 4.198112 3.767727 4.184225 1.861256 0.000000 0.989274 9.217259 6.989776 6.231683 6.933277 4.728792 4.422007 3.943660 3.244593 2.543666 1.987731 8.203250 8.478612 9.944745 7.677227 6.604647 6.821976 8.005951 6.690642 6.262593 5.376429 4.661955 3.567697 2.387647 10.255723 10.294718 10.583039 8.188388 6.645359 0.000000 1.1283610 0.2772787 0.2362681 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6564 LenP2D= 21794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.48D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.257712669159 -670.266231378671 -0.008518709512 -670.459480078636 -0.193248699964 -669.797474377277 0.662005701359 -670.525676507013 -0.728202129736 -670.583393499916 -0.057716992903 -670.586084618535 -0.002691118618 -670.586148889851 -0.000064271317 -670.586188378001 -0.000039488150 -670.586057004046 0.000131373956 -670.586056559583 0.000000444463 -670.586057508025 -0.000000948443 -670.586057625293 -0.000000117268 -670.586057680137 -0.000000054844 -670.586057684933 -0.000000004796 -670.586057685012 -0.000000000079 -670.586057685053 -0.000000000040 -670.586057685043 0.000000000010 -670.586057685 18 6.679145199087e+02 -3.430903034854e+03 1.158667329445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46758213e+00 -4.12389138e-01 6.05495058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020333358 -0.015779614 -0.002150854 0.046735798 0.052772538 -0.002553114 -0.001300415 0.012565745 -0.001818965 0.003558184 0.011602635 -0.006461944 0.008741721 0.003753223 0.008639348 0.006970300 0.007211793 -0.003945743 0.005574234 -0.000965845 -0.002333416 -0.000712914 0.003986881 0.004534777 -0.001726637 -0.002284488 -0.000553230 0.001272498 0.000549813 0.000255814 0.002517971 -0.002871842 -0.003251746 -0.047451674 -0.045011348 0.003571380 0.000661543 0.014370775 0.013643620 0.014252286 -0.004452029 0.005623181 -0.007903659 -0.014467012 -0.016943793 0.000020362 -0.001093248 0.003176746 0.000417674 -0.002124323 0.003686990 -0.003172706 -0.010131353 -0.001254219 0.000536328 0.000546530 -0.003422269 0.000482181 -0.007306177 0.000385480 0.003405342 0.000612944 -0.002480548 0.000443182 0.004046043 0.002273232 -0.001345360 -0.003262094 -0.001915384 -0.007453053 0.000546184 0.004221849 -0.002290425 0.001151654 0.004328038 0.000296139 -0.004220328 -0.001895718 -0.000120688 0.002061194 0.000488808 0.006602860 -0.009665670 0.001813267 -0.008018105 0.007940631 -0.005984330 -0.000659611 -0.000083213 0.000322740 0.052772538 0.011821786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.599239703686 -670.599396921131 -0.000157217445 -670.599397081328 -0.000000160197 -670.599404922824 -0.000007841497 -670.599404170084 0.000000752740 -670.599405344104 -0.000001174020 -670.599405384915 -0.000000040811 -670.599405462594 -0.000000077679 -670.599405465325 -0.000000002731 -670.599405465461 -0.000000000136 -670.599405465471 -0.000000000010 -670.599405465474 -0.000000000003 -670.599405465 12 6.672368802511e+02 -3.415905222366e+03 1.151568475282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798832 -18.727034 -14.022961 -9.996348 -9.975043 -9.934450 -9.926666 -9.918163 -9.917403 -9.916225 -9.913731 -9.911107 -9.906304 -9.904455 -9.887946 -0.976118 -0.938894 -0.840865 -0.785209 -0.734275 -0.711658 -0.686908 -0.660133 -0.622940 -0.595747 -0.569531 -0.553307 -0.528401 -0.514912 -0.500048 -0.451086 -0.443055 -0.429330 -0.414658 -0.400473 -0.396617 -0.386338 -0.384476 -0.371881 -0.369571 -0.359545 -0.349690 -0.340297 -0.329391 -0.326093 -0.321991 -0.314884 -0.304329 -0.299633 -0.289983 -0.236813 -0.233625 -0.214672 -0.200891 -0.197589 -0.063767 -0.048773 -0.033730 0.023211 0.025862 0.059568 0.081137 0.087442 0.099227 0.109539 0.112050 0.119103 0.128621 0.134235 0.135249 0.140294 0.144897 0.150888 0.165425 0.172277 0.176022 0.179766 0.184279 0.188827 0.206010 0.211514 0.219649 0.221715 0.243329 0.248906 0.268917 0.274361 0.280121 0.284565 0.293201 0.301865 0.303894 0.311504 0.323901 0.332786 0.338523 0.348456 0.352568 0.359149 0.364982 0.369771 0.376269 0.383270 0.389124 0.400940 0.412744 0.420323 0.425908 0.431109 0.433301 0.450768 0.462732 0.469546 0.477275 0.495960 0.504096 0.518793 0.536812 0.560347 0.568997 0.574292 0.598311 0.622616 0.651910 0.660014 0.663242 0.682701 0.694212 0.709208 0.719793 0.753799 0.767343 0.784224 0.820677 0.846147 0.863066 0.889169 0.900372 0.909469 0.923831 0.937757 0.954882 0.971094 0.972679 1.022155 1.029908 1.046897 1.057913 1.066246 1.089815 1.107190 1.126482 1.143256 1.147769 1.168978 1.177954 1.203891 1.258866 1.292246 1.312069 1.347995 1.466909 1.472919 1.691974 1.711599 22.283376 22.338463 22.501681 22.557019 22.566255 22.570767 22.626836 22.631751 22.660958 22.684480 22.687838 22.771289 31.487295 41.512268 41.564901 29.116977 29.117787 22.045654 15.957684 15.957519 15.958727 15.956433 15.954903 15.955832 15.955165 15.955147 15.954770 15.956741 15.955654 15.956009 2.582051 2.439030 2.091561 1.538859 1.540483 1.589638 1.601909 1.670315 1.442859 1.631041 1.474040 1.630245 1.562216 1.396942 1.467608 1.264326 1.280508 1.341523 1.366646 1.230171 1.341056 1.237455 1.190075 1.295473 1.136571 1.313823 1.701747 1.439369 1.336968 1.641739 1.611714 1.537353 1.359937 1.692489 1.526035 1.132784 1.249720 1.949896 1.991505 2.035756 1.656612 1.369857 1.629192 1.878520 1.469842 1.283990 1.412293 1.511856 1.356501 1.277793 1.156802 1.139558 1.046493 1.248405 1.466318 1.477191 1.420483 1.397948 1.335814 1.279964 1.248838 1.189559 1.572941 1.299522 1.455851 0.955159 1.138573 1.006223 1.282812 1.527464 1.151460 1.392965 1.487272 1.788984 1.605102 1.477356 1.413039 1.562108 1.351377 1.469631 1.601772 1.919469 2.080725 2.006949 1.720817 1.483321 2.240042 2.143846 2.066714 1.972429 1.714680 2.119956 2.087103 2.001553 2.220369 1.974541 1.769721 2.102697 1.823685 2.118187 2.590651 1.952059 2.046897 2.454415 2.704974 2.356818 2.423348 2.916119 2.330772 1.971153 2.117601 2.286331 2.572319 2.562689 2.403936 2.374076 2.392684 2.487390 2.681039 2.946479 2.856272 2.852253 2.912142 2.829683 3.004060 2.960844 3.035962 2.987037 3.005546 2.739636 2.850328 2.911046 2.829087 2.775030 2.635186 2.633448 2.634057 2.663358 2.630462 2.815447 2.750977 2.644416 2.611899 2.685444 2.944145 2.714747 3.113486 3.295035 5.154178 5.070209 57.408809 57.410444 57.411146 57.395579 57.401691 57.402809 57.399076 57.396275 57.381941 57.394099 57.394769 57.382973 80.074024 105.845667 105.845029 6.672368802511D+02 PT1703.400S 2017-11-22T22:42:45.000+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 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.427387 -0.226999 -0.368992 -0.556165 -0.383898 0.496600 -0.402956 -0.376010 -0.362195 -0.413521 0.297157 0.109913 0.379634 -0.816616 -0.710798 0.214223 0.229549 0.255605 0.223522 0.328136 0.244258 0.240037 0.258412 0.228220 0.230852 0.230164 0.259463 0.237442 0.228633 0.353717 0.00000 -9.93445 -9.92667 -9.91816 -9.91740 -9.91622 -9.91373 -9.91111 -9.90630 -9.90446 -9.88795 -0.97612 -0.93889 -0.84087 -0.78521 -0.73427 -0.71166 -0.68691 -0.66013 -0.62294 -0.59575 -0.56953 -0.55331 -0.52840 -0.51491 -0.50005 -0.45109 -0.44305 -0.42933 -0.41466 -0.40047 -0.39662 -0.38634 -0.38448 -0.37188 -0.36957 -0.35954 -0.34969 -0.34030 -0.32939 -0.32609 -0.32199 -0.31488 -0.30433 -0.29963 -0.28998 -0.23681 -0.23363 -0.21467 -0.20089 -0.19759 -0.06377 -0.04877 -0.03373 0.02321 0.02586 0.05957 0.08114 0.08744 0.09923 0.10954 0.11205 0.11910 0.12862 0.13424 0.13525 0.14029 0.14490 0.15089 0.16543 0.17228 0.17602 0.17977 0.18428 0.18883 0.20601 0.21151 0.21965 0.22172 0.24333 0.24891 0.26892 0.27436 0.28012 0.28457 0.29320 0.30186 0.30389 0.31150 0.32390 0.33279 0.33852 0.34846 0.35257 0.35915 0.36498 0.36977 0.37627 0.38327 0.38912 0.40094 0.41274 0.42032 0.42591 0.43111 0.43330 0.45077 0.46273 0.46955 0.47727 0.49596 0.50410 0.51879 0.53681 0.56035 0.56900 0.57429 0.59831 0.62262 0.65191 0.66001 0.66324 0.68270 0.69421 0.70921 0.71979 0.75380 0.76734 0.78422 0.82068 0.84615 0.86307 0.88917 0.90037 0.90947 0.92383 0.93776 0.95488 0.97109 0.97268 1.02216 1.02991 1.04690 1.05791 1.06625 1.08982 1.10719 1.12648 1.14326 1.14777 1.16898 1.17795 1.20389 1.25887 1.29225 1.31207 1.34800 1.46691 1.47292 1.69197 1.71160 22.28338 22.33846 22.50168 22.55702 22.56626 22.57077 22.62684 22.63175 22.66096 22.68448 22.68784 22.77129 31.48729 41.51227 41.56490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85944 0.94872 0.89896 1.01854 1.19328 1.24163 0.24052 0.44145 0.45887 1.13252 0.85920 0.97208 0.86116 1.18442 1.14945 1.04200 0.36774 0.31697 0.39397 1.15917 0.83117 0.82541 0.70177 0.97268 0.97200 1.16526 0.11272 0.15659 0.47179 1.17427 0.81418 0.72284 0.68792 0.88495 0.89903 0.89152 0.13851 0.16850 0.16637 1.17432 0.81426 0.73277 0.62821 0.92952 0.80270 0.90058 0.15266 0.10266 0.14113 1.17439 0.81404 0.75230 0.39848 0.88830 0.85764 0.83909 -0.14653 -0.05020 -0.00935 1.17441 0.81404 0.75281 0.54903 0.91018 0.85812 0.83799 0.20380 0.10583 0.19096 1.17440 0.81405 0.75187 0.54904 0.89349 0.87447 0.84049 0.05529 0.20289 0.22138 1.17435 0.81413 0.74976 0.53658 0.88303 0.89172 0.85269 0.05695 0.18999 0.20000 1.17433 0.81415 0.74478 0.53115 0.91461 0.86791 0.85022 0.19311 0.11394 0.17808 1.17448 0.81406 0.77585 0.32337 0.83052 0.81944 0.87370 -0.01606 0.05256 0.07416 1.17456 0.81408 0.79119 0.27234 0.83854 0.90492 0.74099 0.04493 0.08428 0.17777 1.17449 0.81404 0.76534 0.37595 0.89313 0.87590 0.78195 -0.09211 -0.08335 0.15264 1.17419 0.81433 0.72420 0.73576 0.87120 0.93739 0.92361 0.15437 0.22413 0.22421 1.17442 0.81420 0.75059 0.61971 0.90456 0.92037 0.79204 0.23943 0.21117 0.25263 0.51140 0.27479 0.51175 0.25820 0.50692 0.23194 0.51490 0.26426 0.49342 0.18512 0.51527 0.23894 0.51593 0.25015 0.51119 0.23502 0.51325 0.26745 0.50652 0.26191 0.51060 0.27350 0.50298 0.23306 0.51189 0.25888 0.51356 0.26180 0.48486 0.16150 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.433728 -0.279512 -0.368555 -0.548087 -0.378816 0.481847 -0.397184 -0.377366 -0.349205 -0.382278 0.277926 0.156402 0.342020 -0.783401 -0.679117 0.213809 0.230049 0.261139 0.220844 0.321463 0.245798 0.233918 0.253797 0.219298 0.231567 0.215896 0.263956 0.229232 0.224639 0.353646 0.00000 -1.47447341e+00 -3.90370370e-01 5.66133369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7477 -0.9922 1.4390 4.1353 -87.5243 -88.3508 -90.5110 -11.8485 -8.4909 0.2953 1.2711 0.4446 -1.7156 -11.8485 -8.4909 0.2953 -131.9362 11.5092 -10.0688 8.7936 -39.9346 26.2784 9.7381 3.4094 0.4855 -4.5216 -3810.5125 -1044.4339 -518.3061 18.1051 -561.6714 56.2416 -67.0818 -435.4256 -75.1698 -952.0571 -873.3914 -271.0160 -84.2592 -178.1533 31.4049 0 -670.5994055 4.199E-9 5.045E-5 0.9450104,0.3305247,-1.2755351,-8.8090378,-6.3127977,0.2195342 C01 [X(C12H15N1O2)] -1.4744734 -0.3903704 0.5661334 @ -0.000013961 -0.000051472 -0.000031556 0.000114742 0.000092095 0.000001009 -0.000028860 0.000101456 0.000054394 -0.000025061 -0.000030262 -0.000057990 0.000029558 -0.000091864 0.000019921 0.000004578 0.000048597 0.000015805 -0.000000541 -0.000014292 0.000017531 -0.000014455 -0.000023588 -0.000017723 -0.000020305 0.000000752 -0.000012178 -0.000007031 -0.000019358 -0.000002254 0.000078124 0.000058172 0.000002062 -0.000234807 -0.000129275 -0.000044883 0.000149113 0.000009656 0.000054461 0.000027704 0.000026129 0.000036542 -0.000151592 -0.000077875 -0.000071902 0.000004197 0.000001897 0.000056229 -0.000011510 0.000005701 0.000011091 0.000018110 0.000031085 0.000002330 -0.000007898 0.000000409 -0.000018157 0.000039060 -0.000056685 -0.000017888 -0.000007139 0.000005854 -0.000004759 -0.000007446 -0.000010775 -0.000001815 0.000017651 0.000011852 -0.000006982 0.000012192 0.000001050 -0.000017561 -0.000007515 -0.000022282 -0.000007048 -0.000012460 0.000017351 0.000005242 -0.000029296 0.000005452 0.000000305 0.000040858 0.000049380 0.000006371 0.000051164 0.000049582 0.000033561 -0.000007174 0.000011258 -0.000004157 190.13389999999993 AuxInfo=1/0/N:15,14,7,8,9,10,4,5,13,6,11,12,3,1,2/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s1s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000216154 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,7,8,9,10,4,5,13,6,11,12,3,1,2/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s1s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11129.inp" -scrdir="/scratch/" chk=000216154-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 000216154 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000247 0.000068 0.074943 0.020581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.5004760985 180 420 180 55 55 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,7,8,9,10,4,5,13,6,11,12,3,1,2/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s1s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.612919 0.000000 6.446370 2.331578 0.000000 5.775867 3.840000 2.522888 0.000000 6.513124 2.861928 1.468040 1.558062 0.000000 4.255272 4.917468 3.061219 1.521377 2.566957 0.000000 3.699932 5.210307 3.409676 2.563479 3.475703 1.421182 0.000000 3.752743 6.028718 4.007150 2.558848 3.352021 1.418440 2.431989 0.000000 2.403054 6.469738 4.516830 3.866384 4.694268 2.471465 1.410467 2.822550 0.000000 2.480316 7.151626 4.987453 3.863411 4.603113 2.468961 2.819151 1.412210 2.452859 0.000000 1.406993 7.337499 5.196109 4.370374 5.153389 2.849566 2.438808 2.443276 1.413481 1.416075 0.000000 7.581713 1.273512 1.386936 3.507659 2.502315 4.243641 4.373657 5.328510 5.508988 6.300763 6.373005 0.000000 7.780829 2.435661 2.465288 4.723141 3.851182 5.127402 4.884568 6.203795 5.777325 6.938065 6.745645 1.515755 0.000000 9.254790 2.892893 3.741052 6.025369 5.008456 6.581090 6.387824 7.642393 7.281469 8.413245 8.246107 2.548710 1.513259 0.000000 6.915389 3.608218 2.933862 4.940394 4.362765 4.948909 4.371621 5.991387 5.002263 6.477136 6.036181 2.515814 1.362035 2.533770 0.000000 6.271849 4.504478 3.443574 1.107366 2.165245 2.171129 3.403351 2.742593 4.596012 4.126663 4.880119 4.386478 5.709677 6.931878 6.020252 0.000000 6.249011 3.552120 2.774627 1.105341 2.172425 2.172104 2.697538 3.439007 4.095330 4.621996 4.878400 3.376866 4.530539 5.781375 4.761278 1.781009 0.000000 7.585784 2.379489 2.073521 2.192860 1.103830 3.510535 4.406148 4.313561 5.699346 5.628179 6.211381 2.545016 4.047041 4.954313 4.835154 2.482097 2.484686 0.000000 6.412935 3.703118 2.109292 2.193992 1.106886 2.828402 3.918508 3.131166 4.938062 4.334708 5.104793 3.274657 4.506875 5.618037 4.966580 2.500602 3.089842 1.794882 0.000000 5.711978 3.231969 1.021113 2.939097 2.152033 2.952858 3.075502 3.751347 3.935849 4.488290 4.561391 2.083083 2.593866 3.981666 2.619129 3.919095 3.308556 2.989184 2.466357 0.000000 4.569749 4.716773 3.299387 2.766527 3.595916 2.178619 1.096908 3.428052 2.168152 3.915932 3.429251 3.944521 4.343269 5.799610 3.827459 3.712734 2.472281 4.364572 4.293009 3.116938 0.000000 4.643130 6.219238 4.334790 2.764186 3.381808 2.178932 3.430346 1.097121 3.919592 2.168810 3.433077 5.664923 6.704524 8.063752 6.676608 2.564985 3.777891 4.199158 2.920151 4.234540 4.340476 0.000000 2.595665 6.968767 5.153133 4.753819 5.537475 3.468826 2.191870 3.916471 1.094107 3.436241 2.165971 5.969786 5.995719 7.453412 5.031747 5.547310 4.807077 6.507084 5.869670 4.525666 2.518778 5.013421 0.000000 2.746687 8.049816 5.861215 4.738684 5.387943 3.460017 3.917265 2.180799 3.449634 1.098147 2.187340 7.213529 7.870330 9.317718 7.430386 4.838095 5.578420 6.382446 4.942295 5.351655 5.014008 2.496111 4.342888 0.000000 9.644485 3.139160 3.928568 6.332115 5.106153 6.933340 6.913230 7.861482 7.800545 8.659710 8.627127 2.873382 2.169578 1.106638 3.243081 7.163980 6.245858 4.993740 5.538219 4.175624 6.460853 8.167755 8.069153 9.484258 0.000000 9.564755 3.941757 4.599015 6.876576 5.950436 7.280691 6.907898 8.342810 7.660139 8.986534 8.671347 3.500922 2.176277 1.102760 2.674619 7.839611 6.597109 5.986931 6.547906 4.667202 6.274292 8.853532 7.686238 9.899716 1.795728 0.000000 9.873500 2.600512 4.097033 6.122874 5.178808 6.875492 6.739108 8.027638 7.762141 8.913716 8.790008 2.738226 2.152199 1.104406 3.269069 6.952504 5.733538 4.919023 5.909749 4.555512 6.054522 8.402793 7.954653 9.851761 1.769395 1.802956 0.000000 7.400063 4.524086 4.010878 6.008009 5.450751 5.916597 5.199493 6.914795 5.637648 7.262307 6.680791 3.519923 2.143692 2.781287 1.095877 7.096419 5.800340 5.913062 6.012930 3.621812 4.633630 7.649407 5.485960 8.193445 3.514639 2.463167 3.591220 0.000000 5.859678 3.947816 2.718160 4.315954 4.010461 4.075483 3.353427 5.103152 3.910120 5.496419 4.976188 2.779095 2.162492 3.543347 1.097054 5.420561 4.190002 4.676498 4.595840 2.202986 2.873790 5.885709 3.947418 6.476777 4.198112 3.767727 4.184225 1.861256 0.000000 0.989275 9.217259 6.989776 6.231683 6.933277 4.728791 4.422007 3.943659 3.244593 2.543666 1.987730 8.203250 8.478613 9.944746 7.677227 6.604647 6.821976 8.005950 6.690642 6.262592 5.376429 4.661954 3.567697 2.387646 10.255723 10.294718 10.583039 8.188389 6.645359 0.000000 C12H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,7,8,9,10,4,5,13,6,11,12,3,1,2/E:(3,4)(5,6)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:30OO1NCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s6;s7;s8;s1s9s10;s2s3;s12;s13;s13;s4;s4;s5;s5;s3;s7;s8;s9;s10;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1283611 0.2772787 0.2362681 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= 7260 NPrTT= 36945 LenC2= 6564 LenP2D= 21794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.48D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.282807621006 -670.238274773055 0.044532847951 -670.441353584500 -0.203078811445 -670.520442362213 -0.079088777714 -670.593052026910 -0.072609664697 -670.598357900897 -0.005305873987 -670.599156384456 -0.000798483559 -670.599331752065 -0.000175367609 -670.599338760502 -0.000007008437 -670.599394447701 -0.000055687199 -670.599394358070 0.000000089631 -670.599394717917 -0.000000359847 -670.599394768876 -0.000000050959 -670.599394792233 -0.000000023357 -670.599394794751 -0.000000002518 -670.599394794843 -0.000000000092 -670.599394794848 -0.000000000005 -670.599394794852 -0.000000000005 -670.599394795 18 6.672368781541e+02 -3.415905151066e+03 1.151568402019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 2.93D+02 6.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 8.60D+01 2.11D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 2.11D-01 4.28D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 9.40D-05 8.06D-04. 54 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 9.30D-09 1.06D-05. 5 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 6.77D-13 1.44D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 4.32D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.201 -17.131 150.437 20.176 9.848 93.098 302.223 -68.582 301.786 59.945 26.819 169.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428.400S 2017-11-22T22:48:52.000+01:00 -18.79884 -18.72703 -14.02295 -9.99634 -9.97505 -9.93445 -9.92667 -9.91817 -9.91740 -9.91623 -9.91374 -9.91111 -9.90630 -9.90446 -9.88795 -0.97612 -0.93889 -0.84086 -0.78521 -0.73428 -0.71166 -0.68691 -0.66014 -0.62294 -0.59575 -0.56953 -0.55331 -0.52840 -0.51491 -0.50005 -0.45109 -0.44305 -0.42933 -0.41466 -0.40047 -0.39662 -0.38634 -0.38448 -0.37188 -0.36957 -0.35955 -0.34969 -0.34030 -0.32939 -0.32610 -0.32199 -0.31488 -0.30433 -0.29964 -0.28999 -0.23682 -0.23363 -0.21467 -0.20089 -0.19759 -0.06377 -0.04878 -0.03373 0.02321 0.02586 0.05957 0.08113 0.08745 0.09923 0.10954 0.11204 0.11910 0.12862 0.13423 0.13525 0.14029 0.14489 0.15088 0.16542 0.17227 0.17604 0.17978 0.18428 0.18882 0.20600 0.21151 0.21963 0.22169 0.24335 0.24891 0.26891 0.27428 0.28013 0.28454 0.29317 0.30185 0.30389 0.31151 0.32388 0.33277 0.33851 0.34843 0.35255 0.35915 0.36495 0.36977 0.37626 0.38328 0.38913 0.40091 0.41268 0.42031 0.42591 0.43110 0.43328 0.45077 0.46273 0.46954 0.47726 0.49598 0.50413 0.51871 0.53685 0.56034 0.56902 0.57430 0.59832 0.62262 0.65190 0.65998 0.66325 0.68273 0.69422 0.70922 0.71984 0.75378 0.76739 0.78424 0.82068 0.84614 0.86307 0.88918 0.90036 0.90947 0.92384 0.93775 0.95489 0.97109 0.97267 1.02216 1.02993 1.04685 1.05789 1.06626 1.08982 1.10719 1.12648 1.14326 1.14775 1.16891 1.17794 1.20388 1.25886 1.29225 1.31206 1.34801 1.46692 1.47291 1.69197 1.71158 22.28337 22.33846 22.50168 22.55702 22.56626 22.57076 22.62684 22.63175 22.66096 22.68448 22.68783 22.77128 31.48731 41.51226 41.56490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.433705 -0.279527 -0.368535 -0.548286 -0.378945 0.482047 -0.397339 -0.377328 -0.349189 -0.382174 0.277796 0.156541 0.341868 -0.783337 -0.679046 0.213812 0.230086 0.261184 0.220869 0.321454 0.245857 0.233906 0.253766 0.219275 0.231560 0.215886 0.263956 0.229245 0.224635 0.353667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.080038 -0.279527 -0.047081 -0.104388 0.103108 0.482047 -0.151482 -0.143422 -0.095423 -0.162899 0.277796 0.156541 0.341868 -0.071935 -0.225165 0.00000 -1.31535747e+00 2.06640594e-01 -9.34521981e-01 1.80201461e+02 -1.71306328e+01 1.50436915e+02 2.01762215e+01 9.84823096e+00 9.30977622e+01 -13.2771 -7.9961 -0.0007 -0.0006 -0.0004 4.6500 13.5736 26.8962 44.0592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7614 26.8166 43.9355 67.2385 81.6376 87.5130 151.7182 162.5122 228.1707 274.6249 312.4721 315.3380 351.8002 359.6626 379.3850 405.4970 413.1895 436.7045 479.0245 513.9310 554.5075 572.0536 585.1121 635.8716 646.5942 703.1878 724.1909 775.1557 795.5926 808.5711 820.5331 837.9085 869.0728 931.7008 942.0250 956.3712 962.6132 971.0254 999.5517 1004.0110 1025.5880 1053.8633 1076.1614 1104.5101 1143.5779 1175.7727 1178.9348 1194.0758 1212.0726 1244.9488 1247.7879 1304.0781 1311.9600 1322.8727 1359.2093 1389.5036 1392.7770 1424.1980 1429.5013 1449.0493 1452.8159 1467.2006 1476.0190 1487.8220 1504.1246 1583.8142 1595.4166 1625.5972 1653.0449 2983.8307 2991.8171 2994.9876 3057.0467 3066.6604 3076.5740 3090.1028 3102.9519 3107.6790 3125.2599 3132.9663 3168.3066 3190.2000 3555.6937 3583.6170 4.1451 4.8375 3.9779 4.1530 3.9372 4.8247 1.0512 5.1475 3.0522 3.8680 3.6622 3.1799 1.1141 2.6860 3.8342 3.0453 2.9529 4.0875 3.2057 2.9757 2.2398 3.0809 1.2610 6.6459 1.5116 3.9454 3.0219 2.5073 2.3738 1.8486 2.7514 1.8008 2.4252 1.3678 1.9182 1.3375 1.5112 2.1563 1.4757 2.6090 1.7607 1.5146 3.4746 1.4528 1.3678 1.4026 1.1145 1.6592 2.2643 1.7478 1.9668 2.6128 1.3561 1.2461 1.3467 5.8440 1.2389 2.7694 1.2198 1.0495 1.1236 1.1168 1.0653 1.9123 2.6949 6.5322 6.4210 6.4006 4.8538 1.0372 1.0613 1.0637 1.0999 1.0951 1.1010 1.0629 1.1010 1.0873 1.0901 1.0962 1.0952 1.1135 1.0773 1.0661 0.0003 0.0020 0.0045 0.0111 0.0155 0.0218 0.0143 0.0801 0.0936 0.1719 0.2107 0.1863 0.0812 0.2047 0.3252 0.2950 0.2970 0.4593 0.4334 0.4631 0.4058 0.5940 0.2543 1.5832 0.3723 1.1494 0.9338 0.8876 0.8853 0.7121 1.0914 0.7449 1.0792 0.6995 1.0029 0.7208 0.8250 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