Gaussian 09 GINC-KIMIK2021 CBGUSER 000018743 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.08160000000001 1 1 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27047.inp" -scrdir="/scratch/" chk=000018743.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 2 3 7 8 4 9 10 5 11 12 6 13 14 6 15 16 17 18 19 20 21 22 23 24 1.5331 1.533 1.5285 1.5343 1.5234 1.0967 1.0959 1.5235 1.0958 1.0968 1.5223 1.0963 1.0957 1.5223 1.0958 1.0963 1.0958 1.097 1.0911 1.0941 1.0941 1.0941 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 11 2 2 2 6 6 13 3 3 3 6 6 15 4 4 4 5 5 17 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 1 1 1 2 2 2 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 3 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.7032 111.2906 108.0658 111.2882 108.0619 107.2598 111.8584 107.0752 107.716 110.1361 111.2004 108.7026 111.8654 107.7228 107.0794 111.1989 110.13 108.6921 111.9037 109.0813 110.4895 109.2129 109.8033 106.1756 111.9158 110.4828 109.083 109.8048 109.208 106.1709 111.4564 109.8085 109.3952 109.8169 109.4008 106.8504 109.7413 108.313 108.3202 110.0375 110.0419 110.3469 108.5872 108.3808 108.3855 110.3999 110.3973 110.6183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 9 10 4 9 10 4 9 10 5 11 12 5 11 12 5 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 6 15 16 6 15 16 6 15 16 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 54.245 -66.5017 176.7376 -70.076 169.1773 52.4165 172.4035 51.6568 -65.1039 -54.2227 -176.7225 66.5234 70.0997 -52.4001 -169.1542 -172.3836 65.1166 -51.6375 62.0131 -177.8397 -58.1439 -61.9771 58.1701 177.8659 -179.979 -59.8318 59.864 -59.9127 60.0387 -179.8637 59.9226 179.874 -60.0284 -179.9976 -60.0462 60.0514 -54.6331 -175.5896 68.0544 64.3175 -56.639 -172.995 -175.1154 63.9281 -52.4279 54.5952 -68.098 175.5545 175.09 52.3968 -63.9507 -64.3612 172.9456 56.5981 54.1175 176.0375 -66.9972 174.9977 -63.0823 53.883 -68.9594 52.9606 169.9259 -54.098 -176.0131 67.0135 68.9798 -52.9353 -169.9087 -174.9848 63.1001 -53.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3213 LenP2D= 11849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00598 0.00598 0.00766 0.01916 0.02213 0.03824 0.03960 0.04201 0.04569 0.04769 0.04810 0.04811 0.04979 0.05442 0.05667 0.05686 0.05759 0.05760 0.05842 0.06324 0.06340 0.08062 0.08107 0.08212 0.08237 0.08278 0.08400 0.08756 0.12019 0.12097 0.13255 0.14126 0.15043 0.16000 0.16000 0.16000 0.16198 0.16330 0.16340 0.21033 0.23459 0.28032 0.28417 0.28599 0.29748 0.29791 0.30284 0.31877 0.33750 0.34037 0.34044 0.34068 0.34093 0.34139 0.34150 0.34158 0.34168 0.34266 0.34336 0.34339 0.34341 0.34373 0.34994 0.35156 RFO step: Lambda=-1.63237719D-07. 1 2 0.00052751 0.00000020 0.00000028 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.93204 2.93204 2.88351 2.88451 2.90474 2.08809 2.08600 2.90474 2.08600 2.08809 2.92053 2.08873 2.08986 2.92053 2.08986 2.08873 2.08466 2.09370 2.07344 2.08045 2.08045 2.07997 2.08076 2.08076 1.90555 1.93331 1.89853 1.93331 1.89853 1.89394 1.97019 1.84341 1.86114 1.92739 1.95988 1.89628 1.97020 1.86114 1.84340 1.95987 1.92739 1.89629 1.94722 1.86632 1.93655 1.92685 1.93392 1.84936 1.94723 1.93655 1.86631 1.93391 1.92686 1.84936 1.93564 1.91899 1.91351 1.91898 1.91351 1.86177 1.92213 1.89908 1.89909 1.91348 1.91348 1.91646 1.90672 1.90663 1.90663 1.91395 1.91395 1.91587 0.94776 -1.15988 3.10793 -1.18576 2.98978 0.97441 3.01721 0.90956 -1.10580 -0.94774 -3.10791 1.15991 1.18578 -0.97439 -2.98975 -3.01719 1.10583 -0.90954 1.05871 -3.12670 -1.03905 -1.05852 1.03925 3.12690 -3.14150 -1.04373 1.04392 -1.03688 1.05676 -3.13051 1.03698 3.13061 -1.05666 -3.14154 -1.04790 1.04801 -0.96814 -3.07661 1.19749 1.09093 -1.01755 -3.02663 -3.07282 1.10189 -0.90720 0.96811 -1.19752 3.07658 3.07279 0.90716 -1.10192 -1.09096 3.02660 1.01752 0.94664 3.07272 -1.16892 3.01937 -1.13773 0.90381 -1.22047 0.90561 2.94715 -0.94662 -3.07271 1.16893 1.22049 -0.90560 -2.94714 -3.01936 1.13774 -0.90380 0.00003 0.00003 0.00002 -0.00008 -0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00016 -0.00017 0.00016 0.00034 0.00007 -0.00002 -0.00001 0.00007 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00024 0.00006 -0.00009 0.00006 -0.00009 -0.00019 0.00012 0.00001 0.00005 -0.00004 -0.00007 -0.00007 0.00012 0.00005 0.00001 -0.00007 -0.00004 -0.00007 -0.00001 0.00019 -0.00005 -0.00003 -0.00002 -0.00008 -0.00001 -0.00005 0.00019 -0.00002 -0.00003 -0.00008 0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00009 0.00008 -0.00006 -0.00006 0.00000 0.00000 0.00004 -0.00007 -0.00001 -0.00002 0.00003 0.00003 0.00005 -0.00044 -0.00047 -0.00042 -0.00072 -0.00075 -0.00070 -0.00047 -0.00050 -0.00045 0.00044 0.00042 0.00047 0.00073 0.00071 0.00076 0.00047 0.00045 0.00050 0.00020 0.00021 0.00018 -0.00019 -0.00018 -0.00021 0.00000 0.00002 -0.00001 -0.00009 -0.00011 -0.00007 0.00009 0.00007 0.00011 0.00000 -0.00002 0.00002 0.00027 0.00019 0.00020 0.00033 0.00025 0.00026 0.00017 0.00009 0.00011 -0.00027 -0.00021 -0.00019 -0.00018 -0.00011 -0.00010 -0.00034 -0.00027 -0.00026 0.00001 0.00010 0.00000 0.00022 0.00031 0.00022 0.00009 0.00018 0.00009 -0.00001 -0.00010 0.00000 -0.00009 -0.00018 -0.00009 -0.00022 -0.00031 -0.00021 0.00021 0.00022 -0.00012 -0.00051 -0.00030 -0.00009 -0.00004 -0.00031 -0.00004 -0.00009 0.00001 -0.00010 0.00008 0.00001 0.00008 -0.00010 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00005 0.00039 0.00013 -0.00025 0.00013 -0.00025 -0.00017 -0.00036 0.00003 -0.00007 0.00039 -0.00007 0.00008 -0.00037 -0.00007 0.00003 -0.00006 0.00039 0.00008 0.00018 0.00032 -0.00017 -0.00010 -0.00003 -0.00021 0.00018 -0.00017 0.00032 -0.00002 -0.00010 -0.00021 0.00010 0.00000 0.00006 0.00000 0.00006 -0.00024 -0.00002 0.00019 0.00018 -0.00011 -0.00010 -0.00014 -0.00007 -0.00002 -0.00002 0.00005 0.00005 0.00002 0.00011 -0.00018 -0.00025 -0.00039 -0.00068 -0.00076 -0.00011 -0.00040 -0.00048 -0.00012 0.00024 0.00017 0.00039 0.00075 0.00068 0.00010 0.00047 0.00039 0.00030 0.00027 0.00032 -0.00037 -0.00040 -0.00035 -0.00004 -0.00007 -0.00001 -0.00011 -0.00011 -0.00011 0.00007 0.00007 0.00007 -0.00002 -0.00002 -0.00003 0.00020 0.00000 0.00016 0.00026 0.00007 0.00023 0.00060 0.00041 0.00057 -0.00018 -0.00015 0.00001 -0.00058 -0.00055 -0.00039 -0.00024 -0.00021 -0.00005 -0.00012 -0.00005 -0.00030 0.00033 0.00040 0.00015 -0.00001 0.00007 -0.00019 0.00011 0.00004 0.00029 0.00000 -0.00007 0.00018 -0.00034 -0.00041 -0.00016 0.00005 0.00005 0.00004 -0.00017 -0.00023 -0.00011 -0.00005 -0.00023 -0.00006 -0.00011 0.00004 -0.00013 0.00008 0.00004 0.00008 -0.00013 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00063 0.00020 -0.00034 0.00019 -0.00035 -0.00036 -0.00024 0.00004 -0.00002 0.00036 -0.00014 0.00001 -0.00025 -0.00002 0.00004 -0.00013 0.00036 0.00001 0.00017 0.00051 -0.00022 -0.00013 -0.00004 -0.00029 0.00017 -0.00022 0.00051 -0.00004 -0.00013 -0.00029 0.00014 0.00003 0.00005 0.00004 0.00005 -0.00033 0.00006 0.00012 0.00012 -0.00010 -0.00010 -0.00010 -0.00014 -0.00004 -0.00004 0.00007 0.00007 0.00006 -0.00033 -0.00065 -0.00067 -0.00112 -0.00144 -0.00146 -0.00058 -0.00090 -0.00092 0.00032 0.00066 0.00064 0.00111 0.00146 0.00144 0.00057 0.00092 0.00089 0.00050 0.00048 0.00051 -0.00057 -0.00058 -0.00056 -0.00003 -0.00005 -0.00002 -0.00020 -0.00022 -0.00018 0.00016 0.00015 0.00018 -0.00002 -0.00004 0.00000 0.00046 0.00019 0.00037 0.00059 0.00032 0.00050 0.00077 0.00050 0.00067 -0.00045 -0.00036 -0.00018 -0.00076 -0.00066 -0.00049 -0.00058 -0.00049 -0.00031 -0.00011 0.00005 -0.00030 0.00055 0.00071 0.00037 0.00009 0.00025 -0.00010 0.00011 -0.00006 0.00029 -0.00009 -0.00025 0.00009 -0.00055 -0.00072 -0.00037 2.93209 2.93209 2.88354 2.88434 2.90451 2.08798 2.08595 2.90451 2.08595 2.08798 2.92057 2.08860 2.08995 2.92057 2.08995 2.08860 2.08464 2.09370 2.07341 2.08044 2.08044 2.07997 2.08078 2.08078 1.90618 1.93351 1.89818 1.93350 1.89819 1.89358 1.96995 1.84344 1.86112 1.92775 1.95974 1.89630 1.96995 1.86112 1.84344 1.95973 1.92775 1.89630 1.94738 1.86683 1.93633 1.92672 1.93387 1.84907 1.94739 1.93633 1.86683 1.93387 1.92672 1.84907 1.93578 1.91902 1.91356 1.91902 1.91356 1.86144 1.92220 1.89920 1.89921 1.91338 1.91338 1.91636 1.90658 1.90659 1.90659 1.91403 1.91403 1.91593 0.94744 -1.16053 3.10726 -1.18688 2.98834 0.97295 3.01663 0.90866 -1.10673 -0.94743 -3.10725 1.16055 1.18689 -0.97293 -2.98832 -3.01662 1.10674 -0.90864 1.05921 -3.12622 -1.03855 -1.05908 1.03867 3.12634 -3.14153 -1.04378 1.04390 -1.03708 1.05654 -3.13069 1.03714 3.13076 -1.05648 -3.14156 -1.04794 1.04801 -0.96768 -3.07642 1.19785 1.09152 -1.01722 -3.02614 -3.07205 1.10239 -0.90652 0.96766 -1.19788 3.07640 3.07203 0.90650 -1.10241 -1.09154 3.02611 1.01720 0.94652 3.07277 -1.16922 3.01992 -1.13702 0.90418 -1.22039 0.90586 2.94706 -0.94651 -3.07277 1.16922 1.22040 -0.90585 -2.94705 -3.01991 1.13702 -0.90417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000020 0.001947 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.115564e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 2 3 7 8 4 9 10 5 11 12 6 13 14 6 15 16 17 18 19 20 21 22 23 24 1.5516 1.5516 1.5259 1.5264 1.5371 1.105 1.1039 1.5371 1.1039 1.105 1.5455 1.1053 1.1059 1.5455 1.1059 1.1053 1.1032 1.1079 1.0972 1.1009 1.1009 1.1007 1.1011 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 11 2 2 2 6 6 13 3 3 3 6 6 15 4 4 4 5 5 17 1 1 1 19 19 20 1 1 1 22 22 23 1 1 1 1 1 1 2 2 2 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 3 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 109.1798 110.7705 108.7777 110.7706 108.7779 108.5149 112.8837 105.6194 106.6355 110.4312 112.2927 108.6491 112.884 106.6355 105.6193 112.2922 110.4314 108.6491 111.5673 106.9321 110.9563 110.4006 110.8052 105.9605 111.5678 110.9563 106.9319 110.8048 110.4007 105.9605 110.9041 109.9499 109.6361 109.9496 109.6363 106.6715 110.1302 108.8094 108.8096 109.6344 109.6342 109.8051 109.2468 109.2417 109.2417 109.6615 109.6614 109.7712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 9 10 4 9 10 4 9 10 5 11 12 5 11 12 5 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 6 15 16 6 15 16 6 15 16 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 54.3028 -66.4565 178.0715 -67.9391 171.3016 55.8297 172.8735 52.1141 -63.3578 -54.3018 -178.0702 66.4579 67.94 -55.8283 -171.3003 -172.8724 63.3593 -52.1127 60.6597 -179.147 -59.5334 -60.6486 59.5447 179.1583 -179.9946 -59.8013 59.8123 -59.4087 60.5478 -179.3651 59.4144 179.3709 -60.5419 -179.997 -60.0405 60.0466 -55.4703 -176.2769 68.6111 62.5055 -58.3012 -173.4132 -176.0598 63.1335 -51.9785 55.4683 -68.6128 176.2753 176.0578 51.9767 -63.1353 -62.5076 173.4113 58.2993 54.2383 176.0541 -66.9741 172.9972 -65.1871 51.7847 -69.928 51.8877 168.8595 -54.2374 -176.0533 66.9749 69.929 -51.8869 -168.8586 -172.9964 65.1877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533083 0.000000 1.532961 2.522300 0.000000 2.531836 1.523407 2.944017 0.000000 2.531916 2.943942 1.523498 2.516000 0.000000 2.963083 2.523614 2.523807 1.522349 1.522273 0.000000 1.528456 2.527484 2.527347 3.115324 3.115609 3.707380 0.000000 1.534334 2.482626 2.482467 3.853788 3.853789 4.319803 2.466171 0.000000 2.130872 1.096749 2.775330 2.161938 3.340081 2.808920 3.445131 2.600519 0.000000 2.138678 1.095931 3.454883 2.174708 3.929161 3.478974 2.677380 2.724383 1.781785 0.000000 2.138564 3.454843 1.095798 3.928986 2.174669 3.478951 2.677161 2.724364 3.760594 4.256100 0.000000 2.130824 2.775556 1.096754 3.340630 2.161944 2.809439 3.445029 2.600244 2.577100 3.760778 1.781563 0.000000 3.471712 2.148161 3.923681 1.096301 3.457539 2.148920 4.101693 4.620884 2.462739 2.525222 4.956439 4.133010 0.000000 2.850526 2.165597 3.395774 1.095678 2.832955 2.155984 2.854916 4.263045 3.070922 2.474569 4.203103 4.052425 1.752612 0.000000 2.850972 3.396205 2.165682 2.833189 1.095797 2.156025 2.855599 4.263404 4.052403 4.203869 2.474337 3.070949 3.829674 2.712900 0.000000 3.471751 3.923458 2.148278 3.457526 1.096323 2.148807 4.102088 4.620783 4.132162 4.956477 2.525395 2.462509 4.273700 3.829536 1.752671 0.000000 3.948106 3.468378 3.468592 2.156155 2.156196 1.095818 4.446830 5.368759 3.813581 4.305622 4.305612 3.814109 2.500179 2.444385 2.444371 2.500291 0.000000 3.390497 2.819974 2.820402 2.151785 2.151790 1.097018 4.450594 4.493048 2.662496 3.828617 3.828933 2.663337 2.435263 3.054816 3.054911 2.435154 1.761023 0.000000 2.157162 2.781873 2.781458 2.790661 2.790697 3.297190 1.091119 3.426997 3.800162 3.024756 3.023985 3.799925 3.788573 2.236355 2.236699 3.788700 3.811069 4.228023 0.000000 2.141082 3.461848 2.730062 4.086411 3.490266 4.420900 1.094135 2.667087 4.246944 3.674255 2.419643 3.661502 5.117661 3.848406 3.153130 4.303303 5.148961 5.127624 1.790466 0.000000 2.141159 2.730076 3.461760 3.489615 4.086513 4.420603 1.094114 2.667465 3.661702 2.419682 3.674214 4.246954 4.302444 3.152103 3.848911 5.117879 5.148576 5.127315 1.790497 1.796300 0.000000 2.149719 2.691973 2.691908 4.067276 4.067184 4.380694 3.419454 1.094063 2.341096 3.084520 3.084643 2.340911 4.691453 4.713340 4.713589 4.691167 5.473952 4.280006 4.267699 3.667381 3.667675 0.000000 2.147135 2.689958 3.431219 4.146408 4.660490 4.932853 2.671601 1.094180 2.903458 2.470595 3.709680 3.614567 4.787429 4.439190 4.958983 5.532538 5.943586 5.162971 3.674735 3.001672 2.404235 1.796873 0.000000 2.147154 3.431359 2.689771 4.660449 4.146465 4.932865 2.671695 1.094123 3.614715 3.709732 2.470625 2.902971 5.532580 4.958530 4.439536 4.787442 5.943619 5.163038 3.674641 2.403945 3.002237 1.796798 1.799300 0.000000 3.0222238 1.7161911 1.5002981 -10.04767 -10.04765 -10.03452 -1.09341 -0.90155 -0.87099 -0.84231 -0.81347 -0.74708 -0.73540 -0.66840 -0.64096 -0.62135 -0.60782 -0.58368 -0.56379 -0.55097 -0.53712 -0.53055 -0.52262 -0.52105 -0.51061 -0.50651 -0.47656 -0.44260 -0.43982 -0.43388 -0.13662 -0.09594 -0.08449 -0.08093 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0.00750 0.00336 0.00097 -0.00424 0.00904 -0.00069 0.00089 -0.00053 0.00323 -0.00076 -0.00006 0.00102 0.00025 0.00197 -0.00453 0.00443 0.00171 0.00358 -0.00339 -0.01404 -0.00144 -0.01574 -0.03471 0.05428 -0.00181 -0.06537 0.03107 -0.08127 -0.04533 0.08454 -0.00837 -0.01375 -0.10088 0.02102 0.03845 -0.02626 -0.01531 -0.25718 -0.01858 0.06762 -0.52693 0.32341 0.46723 0.22470 0.31526 -0.01807 0.34010 -0.51846 1.11095 -0.51018 0.36971 -0.42231 0.86411 -0.74965 -0.12321 -0.05780 -0.32006 -0.34289 -0.24752 -0.53060 -0.28811 0.60433 0.55154 0.06152 0.26010 -0.34613 0.17223 -0.45359 -0.07070 0.35330 0.30283 -0.63477 1.37774 0.41980 -0.41014 0.44487 0.51012 0.26760 -0.52913 -0.70393 -0.36673 -0.74160 -0.60292 0.25476 -0.29040 0.38217 -0.90566 0.25597 -1.38452 0.52688 -0.11952 -0.14884 -0.13335 -1.16722 -0.84901 0.57018 -0.36881 -0.27177 1.68661 -0.84973 -0.80952 -0.27688 0.09824 -0.04592 0.35898 -0.05189 0.24582 0.16580 0.18144 -0.05397 -0.02507 -0.05070 -0.14154 -0.02692 -0.00067 0.02030 0.04069 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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 1.15947 0.83083 0.83133 0.76849 0.99445 1.00599 0.98917 0.17823 0.16872 0.15992 1.17435 0.81409 0.73818 0.63031 0.89167 0.78331 0.95137 0.09214 0.07939 0.21016 1.17435 0.81409 0.73817 0.63028 0.89169 0.78333 0.95143 0.09215 0.07931 0.21025 1.17420 0.81424 0.72227 0.62361 0.84959 0.92291 0.92704 0.05504 0.14815 0.20310 1.17420 0.81424 0.72226 0.62363 0.84954 0.92290 0.92702 0.05506 0.14811 0.20318 1.17421 0.81429 0.72280 0.61305 0.91306 0.84750 0.93203 0.15823 0.03678 0.19725 1.17428 0.81421 0.73933 0.70522 0.97563 0.98655 0.71970 0.19310 0.20576 0.04204 1.17431 0.81416 0.74142 0.70143 0.76957 0.98848 0.91453 0.07310 0.19546 0.16030 0.51421 0.21817 0.51432 0.21300 0.51437 0.21290 0.51421 0.21816 0.51060 0.21984 0.51745 0.24337 0.51741 0.24344 0.51060 0.21986 0.51455 0.21610 0.51566 0.26373 0.51164 0.21210 0.50991 0.22398 0.50991 0.22394 0.51018 0.22197 0.50968 0.22519 0.50970 0.22514 2.7648 0.0000 -0.0062 2.7648 -36.0835 -42.2269 -43.1705 -0.0006 0.1314 0.0004 4.4101 -1.7332 -2.6769 -0.0006 0.1314 0.0004 7.9609 0.0019 -0.3547 -0.1181 -0.0002 -0.5635 4.1686 -0.0002 -1.2587 0.0007 -617.5965 -320.3615 -212.5912 -0.0054 -5.4123 0.0013 0.0007 1.2732 0.0010 -152.2124 -142.5113 -95.2232 0.0016 6.0563 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551568 0.000000 1.551566 2.529134 0.000000 2.573893 1.537120 2.966749 0.000000 2.573899 2.966746 1.537122 2.545872 0.000000 3.019325 2.549066 2.549077 1.545477 1.545479 0.000000 1.525886 2.532756 2.532757 3.124353 3.124371 3.729691 0.000000 1.526419 2.502408 2.502409 3.889541 3.889545 4.368587 2.477404 0.000000 2.133433 1.104971 2.756474 2.183921 3.344973 2.822880 3.447115 2.609551 0.000000 2.146281 1.103865 3.466408 2.206480 3.967052 3.522547 2.694617 2.720467 1.794311 0.000000 2.146281 3.466409 1.103865 3.967045 2.206476 3.522551 2.694608 2.720482 3.739578 4.269236 0.000000 2.133429 2.756483 1.104971 3.345002 2.183925 2.822912 3.447112 2.609538 2.521501 3.739576 1.794312 0.000000 3.498758 2.138707 3.945598 1.105308 3.505438 2.191145 4.107184 4.633832 2.465472 2.524551 4.993083 4.127852 0.000000 2.909369 2.191288 3.443740 1.105909 2.885721 2.196745 2.881224 4.311401 3.104560 2.517809 4.272313 4.083465 1.765497 0.000000 2.909390 3.443755 2.191288 2.885724 1.105908 2.196741 2.881264 4.311421 4.083455 4.272347 2.517793 3.104560 3.904726 2.790542 0.000000 3.498758 3.945585 2.138705 3.505437 1.105308 2.191148 4.107206 4.633828 4.127806 4.993080 2.524554 2.465460 4.346797 3.904729 1.765497 0.000000 4.011042 3.501582 3.501588 2.183772 2.183770 1.103152 4.475218 5.423747 3.839389 4.361379 4.361374 3.839416 2.563177 2.485652 2.485638 2.563179 0.000000 3.451557 2.851296 2.851318 2.183311 2.183315 1.107939 4.481822 4.549565 2.678590 3.870839 3.870864 2.678638 2.475651 3.100553 3.100551 2.475652 1.773625 0.000000 2.164395 2.778857 2.778768 2.782320 2.782251 3.298948 1.097220 3.441237 3.794354 3.048614 3.048460 3.794291 3.789848 2.248897 2.248818 3.789764 3.819691 4.239502 0.000000 2.150265 3.481977 2.751032 4.106928 3.504405 4.453038 1.100929 2.694346 4.261733 3.699077 2.447962 3.690540 5.135971 3.881577 3.168601 4.306749 5.183261 5.172249 1.796588 0.000000 2.150268 2.750940 3.481980 3.504236 4.106881 4.452919 1.100929 2.694443 3.690490 2.447869 3.699123 4.261740 4.306560 3.168383 3.881545 5.135943 5.183124 5.172143 1.796585 1.801506 0.000000 2.156175 2.718436 2.718486 4.114239 4.114268 4.439241 3.437354 1.100675 2.352687 3.080608 3.080701 2.352731 4.712428 4.772012 4.772053 4.712460 5.539508 4.345394 4.287207 3.701900 3.701946 0.000000 2.156417 2.728172 3.463923 4.197205 4.711961 4.997527 2.703152 1.101090 2.937459 2.481183 3.721116 3.629140 4.809274 4.499067 5.026783 5.564099 6.015190 5.233140 3.711557 3.041418 2.450672 1.799842 0.000000 2.156417 3.463923 2.728124 4.711952 4.197177 4.997501 2.703204 1.101090 3.629125 3.721132 2.481148 2.937363 5.564097 5.026774 4.499073 4.809226 6.015166 5.233101 3.711548 2.450623 3.041640 1.799842 1.801395 0.000000 2.9834471 1.6862034 1.4731329 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3211 LenP2D= 11829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.63D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -330.218626004502 -330.262295778844 -0.043669774342 -330.392608665019 -0.130312886175 -330.396653237528 -0.004044572509 -330.398952777287 -0.002299539759 -330.398997031341 -0.000044254054 -330.399003029695 -0.000005998354 -330.398762183678 0.000240846017 -330.398762654264 -0.000000470586 -330.398762653783 0.000000000480 -330.398762668381 -0.000000014597 -330.398762668711 -0.000000000330 -330.398762668721 -0.000000000010 -330.398762668727 -0.000000000006 -330.398762669 14 3.288990479319e+02 -1.625467310753e+03 5.303541089189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21077625. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08776131e+00 6.74829856e-06 -2.44593800e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015302760 0.000017773 -0.002529557 -0.005158879 0.002648784 0.001119972 -0.005279724 -0.002621650 0.001055383 -0.002162616 0.003033488 0.003286312 -0.002127600 -0.003087466 0.003377080 -0.005477916 0.000045110 -0.003387443 -0.004034391 -0.000019585 -0.004931634 -0.006304499 0.000042453 0.003635640 0.001321947 -0.001304154 -0.005137040 0.004550610 0.002864409 0.000984383 0.004592211 -0.002928767 0.001028637 0.001323014 0.001315814 -0.005138140 0.000432654 0.005995603 -0.001893543 0.000108445 0.002389925 0.006938717 0.000101520 -0.002376099 0.006866510 0.000450171 -0.005991548 -0.001890785 -0.004622984 -0.000010385 0.001317039 -0.002498946 -0.000001609 -0.007159200 -0.002779150 0.000001913 0.003215577 0.002290536 -0.003122666 0.001740301 0.002291426 0.003137401 0.001736639 0.000550545 0.000003579 -0.004184262 0.003558473 0.002937778 -0.000033958 0.003572394 -0.002970102 -0.000016630 0.015302760 0.003723802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -330.401326909294 -330.401335842449 -0.000008933155 -330.401335810590 0.000000031859 -330.401336127083 -0.000000316493 -330.401336134974 -0.000000007892 -330.401336135138 -0.000000000164 -330.401336135221 -0.000000000083 -330.401336135222 -0.000000000001 -330.401336135 8 3.285740591350e+02 -1.618336192948e+03 5.270364332763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21077087. IVT= 57574 IEndB= 57574 NGot= 939524096 MDV= 919441567 LenX= 919441567 LenY= 919428582 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.02305 0.05314 -0.14136 0.02532 0.00095 0.01781 0.03941 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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 1.15949 0.83083 0.83144 0.77276 0.98993 1.00379 0.98687 0.17689 0.18122 0.16032 1.17441 0.81408 0.73828 0.64176 0.88317 0.77728 0.94346 0.09059 0.08389 0.19792 1.17441 0.81408 0.73828 0.64176 0.88317 0.77726 0.94348 0.09059 0.08386 0.19794 1.17425 0.81426 0.72140 0.64030 0.83923 0.91483 0.92231 0.05412 0.14785 0.20505 1.17425 0.81426 0.72140 0.64029 0.83923 0.91483 0.92230 0.05412 0.14786 0.20504 1.17426 0.81431 0.72191 0.63163 0.90572 0.83513 0.92618 0.15747 0.04342 0.19052 1.17428 0.81423 0.73750 0.70911 0.97499 0.98216 0.71899 0.19513 0.21200 0.04049 1.17430 0.81420 0.73915 0.70457 0.77325 0.98463 0.91214 0.07444 0.20390 0.16221 0.51132 0.22852 0.51136 0.22115 0.51136 0.22115 0.51132 0.22852 0.50704 0.22871 0.51272 0.24769 0.51272 0.24769 0.50704 0.22871 0.51118 0.22357 0.51079 0.27149 0.50919 0.21556 0.50717 0.22726 0.50717 0.22726 0.50732 0.22563 0.50649 0.22692 0.50649 0.22692 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 N C C C C C C C H H H H H H H H H H H H H H H H -0.093525 -0.344836 -0.344831 -0.433580 -0.433584 -0.400555 -0.558894 -0.542794 0.260166 0.267485 0.267484 0.260167 0.264253 0.239589 0.239586 0.264253 0.265246 0.217719 0.275258 0.265574 0.265577 0.267055 0.266594 0.266594 1.00000 1.07342790e+00 -2.34255730e-05 -1.03949077e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7284 -0.0001 -0.0264 2.7285 -35.8980 -42.1726 -43.1701 0.0000 0.0159 -0.0001 4.5155 -1.7590 -2.7565 0.0000 0.0159 -0.0001 8.9929 0.0017 -0.5344 -0.1756 0.0003 -1.0355 4.2047 0.0009 -1.2360 0.0004 -627.8236 -324.7057 -214.7707 -0.0021 -5.1132 0.0006 0.0029 2.5435 0.0047 -155.3214 -144.5403 -96.6387 0.0005 6.2114 -0.0007 0 -330.4013361 4.17E-9 3.803E-5 3.3571868,-1.3077887,-2.049398,0.000004,0.0118556,-0.0000381 C01 [X(C7H16N1)] 1.0013595 0.0000023 -0.0311056 @ -0.000135965 0.000000887 0.000034882 0.000003245 0.000066127 -0.000040091 0.000003056 -0.000067078 -0.000039635 0.000079350 0.000028278 -0.000122402 0.000079483 -0.000027317 -0.000123015 0.000006468 -0.000000577 0.000021157 0.000045503 -0.000000071 -0.000023387 -0.000029781 -0.000000225 0.000035825 0.000039159 0.000006904 0.000031273 -0.000012381 -0.000006110 0.000010357 -0.000012410 0.000006432 0.000010026 0.000039040 -0.000006961 0.000031074 -0.000022306 -0.000039129 0.000035130 -0.000006078 0.000029343 0.000016751 -0.000005894 -0.000029608 0.000017279 -0.000022502 0.000039194 0.000035247 -0.000016479 0.000000121 -0.000048792 -0.000016138 -0.000000046 -0.000017351 0.000015196 -0.000000105 0.000001007 -0.000011392 0.000004610 0.000029766 -0.000011019 -0.000004853 0.000029444 -0.000011269 0.000000020 0.000012439 0.000001529 0.000014206 0.000031448 0.000001585 -0.000014041 0.000031572 98.08160000000001 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000018743 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H16N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 1 1 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5300.inp" -scrdir="/scratch/" chk=000018743-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 000018743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 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 (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| 0.000137 0.000041 0.003497 0.001283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.470344e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.3243372538 112 256 112 32 32 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 24 24 24 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 98.08160000000001 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551567 0.000000 1.551567 2.529134 0.000000 2.573893 1.537120 2.966749 0.000000 2.573899 2.966747 1.537122 2.545872 0.000000 3.019325 2.549067 2.549077 1.545477 1.545479 0.000000 1.525886 2.532756 2.532757 3.124352 3.124371 3.729691 0.000000 1.526420 2.502408 2.502410 3.889541 3.889545 4.368587 2.477404 0.000000 2.133433 1.104971 2.756474 2.183921 3.344974 2.822880 3.447115 2.609551 0.000000 2.146281 1.103864 3.466408 2.206479 3.967052 3.522547 2.694617 2.720467 1.794311 0.000000 2.146281 3.466409 1.103865 3.967045 2.206476 3.522551 2.694608 2.720482 3.739579 4.269236 0.000000 2.133430 2.756484 1.104971 3.345002 2.183925 2.822912 3.447112 2.609539 2.521502 3.739577 1.794312 0.000000 3.498758 2.138707 3.945599 1.105309 3.505439 2.191146 4.107185 4.633832 2.465472 2.524551 4.993084 4.127853 0.000000 2.909369 2.191288 3.443741 1.105909 2.885722 2.196746 2.881224 4.311401 3.104560 2.517809 4.272313 4.083466 1.765497 0.000000 2.909389 3.443755 2.191288 2.885723 1.105908 2.196740 2.881264 4.311421 4.083455 4.272347 2.517793 3.104560 3.904726 2.790542 0.000000 3.498758 3.945585 2.138705 3.505437 1.105307 2.191147 4.107206 4.633828 4.127807 4.993080 2.524554 2.465460 4.346797 3.904729 1.765497 0.000000 4.011043 3.501583 3.501588 2.183772 2.183770 1.103153 4.475218 5.423748 3.839389 4.361379 4.361375 3.839417 2.563177 2.485653 2.485638 2.563180 0.000000 3.451558 2.851296 2.851318 2.183311 2.183315 1.107940 4.481822 4.549565 2.678590 3.870839 3.870864 2.678638 2.475651 3.100554 3.100551 2.475652 1.773626 0.000000 2.164395 2.778857 2.778769 2.782320 2.782252 3.298948 1.097219 3.441237 3.794354 3.048613 3.048460 3.794291 3.789848 2.248897 2.248819 3.789764 3.819692 4.239502 0.000000 2.150266 3.481977 2.751032 4.106928 3.504406 4.453039 1.100929 2.694347 4.261734 3.699078 2.447962 3.690540 5.135972 3.881578 3.168601 4.306749 5.183262 5.172249 1.796588 0.000000 2.150268 2.750940 3.481980 3.504236 4.106882 4.452920 1.100929 2.694443 3.690490 2.447869 3.699123 4.261740 4.306561 3.168383 3.881545 5.135943 5.183124 5.172144 1.796585 1.801506 0.000000 2.156175 2.718436 2.718487 4.114239 4.114269 4.439242 3.437353 1.100675 2.352687 3.080608 3.080702 2.352732 4.712428 4.772012 4.772053 4.712461 5.539509 4.345394 4.287207 3.701901 3.701946 0.000000 2.156417 2.728172 3.463923 4.197204 4.711960 4.997527 2.703151 1.101089 2.937459 2.481183 3.721116 3.629140 4.809275 4.499067 5.026782 5.564098 6.015190 5.233140 3.711556 3.041418 2.450671 1.799842 0.000000 2.156417 3.463922 2.728124 4.711952 4.197177 4.997501 2.703203 1.101090 3.629125 3.721132 2.481148 2.937363 5.564097 5.026774 4.499073 4.809226 6.015166 5.233101 3.711547 2.450624 3.041640 1.799842 1.801395 0.000000 C7H16N(1+) 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 98.08160000000001 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:8.4/rA:24N4CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9834467 1.6862032 1.4731327 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= 3240 NPrTT= 15792 LenC2= 3211 LenP2D= 11829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.63D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -330.231123771009 -330.269782115205 -0.038658344196 -330.395083147169 -0.125301031964 -330.399195747624 -0.004112600456 -330.401544829193 -0.002349081568 -330.401588835256 -0.000044006064 -330.401594798182 -0.000005962926 -330.401348185382 0.000246612800 -330.401348535952 -0.000000350570 -330.401348534167 0.000000001785 -330.401348547636 -0.000000013469 -330.401348547882 -0.000000000246 -330.401348547924 -0.000000000042 -330.401348547931 -0.000000000007 -330.401348548 14 3.285739960247e+02 -1.618336073211e+03 5.270363913848e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21077279. IVT= 57766 IEndB= 57766 NGot= 939524096 MDV= 919441375 LenX= 919441375 LenY= 919428390 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21083361. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 6.18D+01 2.03D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 2.03D+00 2.12D-01. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 4.38D-03 9.37D-03. 71 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 3.87D-07 7.53D-05. 22 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 2.08D-11 5.68D-07. 3 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 8.66D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 312 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.115 0.000 74.357 -0.166 0.000 69.279 118.557 0.000 116.896 -0.732 0.000 115.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651S 2017-04-25T04:27:22.000+02:00 -14.28586 -10.10975 -10.10974 -10.10522 -10.10364 -10.05289 -10.05288 -10.04026 -1.08746 -0.89467 -0.86460 -0.83978 -0.80894 -0.74294 -0.73233 -0.66676 -0.63722 -0.61660 -0.60712 -0.58058 -0.55845 -0.54718 -0.53378 -0.52386 -0.51945 -0.51879 -0.50918 -0.50303 -0.47588 -0.44271 -0.43972 -0.43552 -0.13731 -0.09290 -0.08573 -0.08240 -0.08085 -0.06635 -0.05004 -0.03935 -0.03334 -0.02839 -0.01930 -0.00614 -0.00502 0.00756 0.01800 0.02711 0.03559 0.03982 0.04997 0.06136 0.06375 0.06907 0.09102 0.09147 0.10762 0.12399 0.12877 0.13741 0.15247 0.15727 0.17194 0.17203 0.18318 0.20223 0.21776 0.23135 0.24023 0.26792 0.28929 0.29672 0.33264 0.35633 0.36325 0.37529 0.39944 0.53294 0.57951 0.61973 0.68526 0.70807 0.73742 0.76251 0.79024 0.83745 0.84504 0.85141 0.88635 0.88856 0.93270 0.93352 0.95840 1.00468 1.01357 1.01627 1.03275 1.04148 1.06513 1.09756 1.14092 1.24880 1.26660 1.38276 22.29003 22.38621 22.40266 22.41067 22.45435 22.50195 22.51838 31.28577 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 N C C C C C C C H H H H H H H H H H H H H H H H -0.093535 -0.344833 -0.344828 -0.433581 -0.433585 -0.400581 -0.558890 -0.542820 0.260168 0.267484 0.267483 0.260169 0.264255 0.239594 0.239591 0.264255 0.265250 0.217729 0.275263 0.265573 0.265576 0.267064 0.266600 0.266599 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.093535 0.182819 0.182824 0.070268 0.070261 0.082399 0.247521 0.257443 1.00000 -1.00159752e+00 1.52922756e-06 -2.18019217e-02 8.21154803e+01 -1.07134992e-05 7.43568930e+01 -1.66470646e-01 -2.46993027e-05 6.92785778e+01 -41.3046 -16.4853 -0.0008 -0.0008 -0.0004 12.3550 135.9895 146.2761 232.0027 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 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 135.9881 146.2272 231.9502 256.8019 299.7637 315.5885 341.6536 416.3616 426.5314 452.9954 460.6055 548.6314 671.3888 766.4617 825.1301 853.4956 861.0745 889.2312 929.9837 947.0482 975.5181 1001.9709 1045.7077 1085.1166 1089.5287 1112.0643 1131.6332 1177.7151 1179.1009 1202.0085 1242.3818 1264.5447 1295.8234 1309.9176 1339.6673 1351.9378 1356.4012 1363.8282 1370.9807 1418.5474 1442.1122 1450.7084 1454.2482 1459.6124 1470.6026 1474.8150 1475.3913 1481.3867 1485.9694 1497.2605 2996.0346 3006.7053 3007.4572 3015.9080 3018.2448 3022.8890 3033.1482 3062.5753 3064.2540 3079.0023 3090.5951 3095.9959 3137.0759 3141.8711 3141.8767 3169.8583 1.1231 2.3974 1.1782 1.5148 2.0260 2.5540 1.8834 2.2947 2.0475 2.7171 3.0394 1.6985 3.4185 1.6231 2.3112 1.6811 2.2088 3.0249 1.5589 2.3120 1.8535 1.9359 2.0293 1.2363 1.6291 1.9569 1.1297 2.2195 1.3288 1.6364 1.6447 1.2692 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