Gaussian 09 GINC-KIMIK2069 CBGUSER 000221560 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28169.inp" -scrdir="/scratch/" chk=000221560.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 000221560 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R31 R32 R33 R34 R35 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 4 10 11 3 4 5 6 7 14 15 9 16 17 18 19 20 21 22 8 23 24 12 25 26 13 27 28 29 30 31 32 33 34 35 36 1.504 1.4911 1.4965 1.5486 1.5789 1.5391 1.5432 1.534 1.1065 1.1101 1.4566 1.1332 1.1006 1.0942 1.0956 1.0951 1.0951 1.0953 1.536 1.1065 1.108 1.5275 1.1078 1.1072 1.205 1.1078 1.1002 1.1011 1.1016 1.1001 1.1013 1.0956 1.0959 1.0955 1.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 10 3 3 3 4 4 5 2 2 2 7 7 14 1 1 1 2 2 9 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 8 8 23 7 7 7 12 12 25 1 1 1 27 27 28 1 1 1 30 30 31 8 8 8 33 33 34 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 4 5 6 5 6 6 7 14 15 14 15 15 2 9 16 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.8077 110.1919 109.6659 110.788 108.585 110.2285 111.714 107.3147 108.1748 114.6247 108.6818 108.7356 109.5916 108.7766 106.0851 112.3679 113.4784 106.0052 111.4648 105.484 107.4292 111.363 111.4759 111.5347 107.5427 107.3206 107.3774 110.9304 111.968 111.6519 107.0131 107.3443 107.6876 111.2368 110.4131 109.5396 109.7176 109.4804 106.3285 111.7139 109.6882 109.953 109.709 109.719 105.8909 108.9886 114.9098 108.8155 108.034 107.258 108.5735 108.9132 114.7224 109.1804 108.3032 106.9178 108.523 111.6073 111.5119 111.1686 107.4321 107.4747 107.4254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 4 9 4 9 9 13 9 13 13 36 13 36 19 28 19 28 -1 -1 -2 -2 180.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2557 179.7327 180.0071 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 14 14 14 15 15 15 3 3 3 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 2 9 16 2 9 16 27 28 29 27 28 29 30 31 32 30 31 32 7 14 15 7 14 15 7 14 15 1 9 16 1 9 16 1 9 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 23 24 8 23 24 8 23 24 12 25 26 12 25 26 12 25 26 33 34 35 33 34 35 33 34 35 -80.2593 47.3423 165.0088 156.086 -76.3124 41.3542 58.6332 -62.7512 175.294 -177.4272 61.1884 -60.7664 -176.81 61.6414 -60.3948 57.1624 -64.3862 173.5776 -59.0903 177.9289 62.8716 177.8744 54.8937 -60.1637 59.5402 -63.4405 -178.4979 -44.4751 -173.1378 70.5734 76.7311 -51.9316 -168.2204 -164.856 66.4814 -49.8074 61.5035 -58.6084 -178.6271 -60.9721 178.916 58.8973 -178.8708 61.0172 -59.0014 59.9007 -59.5758 179.586 -179.364 61.1595 -59.6787 -58.6849 -178.1614 61.0004 -173.014 -50.9515 65.8172 -50.5243 71.5382 -171.6931 65.0464 -172.8911 -56.1224 -179.6804 -57.8078 58.2503 57.8547 179.7273 -64.2146 -58.477 63.3957 179.4537 -60.1143 60.0483 179.9035 178.0249 -61.8124 58.0428 62.0893 -177.7481 -57.8928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7382 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.67D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00189 0.00279 0.00308 0.00310 0.00400 0.00411 0.00461 0.00512 0.00741 0.01758 0.02661 0.03292 0.03442 0.03475 0.03591 0.04491 0.04616 0.04776 0.04804 0.04896 0.05244 0.05309 0.05343 0.05479 0.05519 0.05551 0.05579 0.05631 0.06263 0.06788 0.06937 0.07239 0.07309 0.07384 0.07865 0.08311 0.08404 0.09078 0.10377 0.12042 0.12277 0.12772 0.14557 0.14896 0.15677 0.15812 0.15873 0.15931 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16015 0.16034 0.16047 0.16123 0.16559 0.18212 0.19131 0.19664 0.21853 0.22031 0.23014 0.25032 0.26635 0.28348 0.28682 0.28825 0.29111 0.29507 0.29975 0.30765 0.31503 0.32611 0.32705 0.32835 0.32889 0.32905 0.32964 0.33048 0.33076 0.33461 0.33520 0.33549 0.33637 0.33650 0.33864 0.34137 0.34153 0.34183 0.34196 0.34226 0.34274 0.34333 0.34755 0.35029 0.37705 0.42655 1.00555 RFO step: Lambda=-1.50555306D-07. 1 2 3 0.00231001 0.00000215 0.00000000 0.00000130 0.00000011 0.00000011 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 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.83031 2.79957 2.79987 2.94770 2.99656 2.93416 2.93843 2.91970 2.09960 2.09223 2.81450 2.09574 2.08695 2.09077 2.08897 2.09008 2.08931 2.08765 2.92326 2.09550 2.09581 2.91744 2.09575 2.09664 2.33400 2.07716 2.10896 2.08891 2.08845 2.11130 2.08756 2.09118 2.09126 2.08942 2.03068 2.03343 1.96016 1.93069 1.90925 1.88909 1.93856 1.97448 1.87143 1.88153 2.04715 1.87455 1.87942 1.89587 1.88878 1.87107 2.01316 1.95557 1.83261 1.96575 1.82200 1.85676 1.95164 1.91203 1.94571 1.87017 1.89980 1.88166 1.91865 1.95910 1.93470 1.88375 1.88706 1.87825 1.95705 1.93119 1.91859 1.89817 1.89185 1.86420 1.97295 1.90328 1.90400 1.91352 1.91199 1.85430 1.93476 1.97290 1.89449 1.88244 1.88737 1.88965 1.90373 1.97876 1.91978 1.88422 1.88335 1.89144 1.93738 1.93702 1.94693 1.87769 1.88116 1.88084 3.17295 3.16711 3.05527 3.15307 -1.47295 0.80694 2.81515 2.55787 -1.44543 0.56278 0.88901 -1.22696 2.95954 -3.12773 1.03949 -1.05720 -3.00787 1.17530 -0.94546 0.97054 -1.12947 3.03296 -1.06275 3.08115 1.07109 3.06196 0.92267 -1.08739 0.99967 -1.13962 3.13350 -0.86241 -3.13741 1.13879 1.24486 -1.03013 -3.03712 -2.96628 1.04191 -0.96508 0.81372 -1.25694 2.94498 -1.30495 2.90757 0.82631 2.91204 0.84138 -1.23988 0.92695 -1.16994 3.01227 3.01211 0.91522 -1.18576 -1.13991 3.04639 0.94541 -3.10344 -0.98084 1.07401 -0.97513 1.14747 -3.08087 1.05074 -3.10985 -1.05500 -3.13601 -1.00282 1.01542 1.00577 3.13896 -1.12599 -1.01486 1.11833 3.13657 -1.04629 1.04100 3.13862 3.10944 -1.08645 1.01117 1.08098 -3.11492 -1.01729 0.00011 0.00002 0.00000 -0.00010 0.00001 0.00003 0.00003 0.00002 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00012 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00007 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00002 -0.00003 -0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 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-0.00099 -0.00098 -0.00096 -0.00094 -0.00096 -0.00118 -0.00117 -0.00118 -0.00095 -0.00094 -0.00095 -0.00019 -0.00014 -0.00013 0.00007 0.00012 0.00013 -0.00013 -0.00009 -0.00008 -0.00001 0.00001 0.00001 -0.00011 -0.00009 -0.00009 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00007 -0.00012 -0.00011 0.00000 -0.00005 -0.00004 -0.00021 -0.00017 -0.00019 -0.00016 -0.00012 -0.00014 -0.00012 -0.00008 -0.00010 0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00025 -0.00001 0.00001 -0.00021 0.00001 -0.00004 0.00000 0.00009 0.00001 0.00009 0.00007 0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00005 0.00002 0.00008 -0.00006 -0.00005 0.00003 0.00000 -0.00001 0.00008 0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00011 0.00029 0.00028 0.00012 0.00000 -0.00001 -0.00026 -0.00010 0.00009 0.00027 0.00006 -0.00009 0.00015 0.00002 -0.00005 -0.00011 0.00002 0.00014 0.00014 0.00020 -0.00012 -0.00046 0.00006 0.00006 -0.00002 0.00006 -0.00025 0.00009 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0.00054 0.00056 -0.00035 -0.00030 -0.00028 -0.00153 -0.00151 -0.00140 -0.00121 -0.00119 -0.00108 -0.00153 -0.00151 -0.00140 -0.00138 -0.00178 -0.00128 -0.00168 -0.00208 -0.00158 -0.00112 -0.00152 -0.00101 0.00170 0.00159 0.00147 0.00203 0.00192 0.00179 0.00159 0.00149 0.00136 0.00152 0.00165 0.00156 0.00132 0.00146 0.00137 0.00150 0.00164 0.00155 -0.00050 -0.00055 -0.00051 -0.00061 -0.00066 -0.00062 -0.00069 -0.00075 -0.00070 -0.00022 -0.00018 -0.00019 -0.00019 -0.00015 -0.00016 -0.00026 -0.00022 -0.00023 0.00054 0.00055 0.00059 0.00049 0.00051 0.00054 0.00046 0.00047 0.00051 2.83054 2.79958 2.79985 2.94746 2.99651 2.93413 2.93845 2.91979 2.09961 2.09232 2.81455 2.09574 2.08693 2.09076 2.08903 2.09009 2.08937 2.08768 2.92336 2.09545 2.09577 2.91748 2.09575 2.09664 2.33409 2.07714 2.10899 2.08893 2.08847 2.11137 2.08757 2.09122 2.09128 2.08944 2.03081 2.03377 1.96052 1.93075 1.90911 1.88900 1.93831 1.97433 1.87163 1.88195 2.04722 1.87441 1.87953 1.89590 1.88876 1.87099 2.01306 1.95574 1.83281 1.96600 1.82187 1.85630 1.95167 1.91208 1.94569 1.87022 1.89962 1.88175 1.91875 1.95889 1.93479 1.88370 1.88700 1.87838 1.95693 1.93123 1.91857 1.89817 1.89193 1.86422 1.97299 1.90329 1.90392 1.91352 1.91199 1.85433 1.93505 1.97287 1.89453 1.88241 1.88723 1.88951 1.90381 1.97883 1.91995 1.88410 1.88328 1.89130 1.93735 1.93707 1.94690 1.87769 1.88115 1.88085 3.17312 3.16659 3.05546 3.15323 -1.47422 0.80611 2.81396 2.55584 -1.44701 0.56083 0.88838 -1.22774 2.95893 -3.12747 1.03959 -1.05693 -3.00738 1.17584 -0.94490 0.97019 -1.12977 3.03267 -1.06427 3.07964 1.06969 3.06075 0.92148 -1.08847 0.99814 -1.14113 3.13210 -0.86379 -3.13919 1.13751 1.24318 -1.03221 -3.03870 -2.96739 1.04040 -0.96609 0.81542 -1.25535 2.94645 -1.30293 2.90949 0.82810 2.91364 0.84287 -1.23852 0.92847 -1.16829 3.01383 3.01343 0.91668 -1.18439 -1.13841 3.04802 0.94696 -3.10394 -0.98139 1.07350 -0.97574 1.14680 -3.08149 1.05005 -3.11059 -1.05570 -3.13623 -1.00300 1.01524 1.00558 3.13881 -1.12614 -1.01512 1.11811 3.13634 -1.04575 1.04155 3.13921 3.10994 -1.08594 1.01171 1.08144 -3.11444 -1.01678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.009668 0.002310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.882472e-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 R31 R32 R33 R34 R35 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 4 10 11 3 4 5 6 7 14 15 9 16 17 18 19 20 21 22 8 23 24 12 25 26 13 27 28 29 30 31 32 33 34 35 36 1.4977 1.4815 1.4816 1.5599 1.5857 1.5527 1.555 1.545 1.1111 1.1072 1.4894 1.109 1.1044 1.1064 1.1054 1.106 1.1056 1.1047 1.5469 1.1089 1.1091 1.5438 1.109 1.1095 1.2351 1.0992 1.116 1.1054 1.1052 1.1173 1.1047 1.1066 1.1066 1.1057 1.0746 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 10 3 3 3 4 4 5 2 2 2 7 7 14 1 1 1 2 2 9 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 8 8 23 7 7 7 12 12 25 1 1 1 27 27 28 1 1 1 30 30 31 8 8 8 33 33 34 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 4 5 6 5 6 6 7 14 15 14 15 15 2 9 16 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.507 112.3088 110.6201 109.3918 108.2367 111.0714 113.1291 107.2252 107.8037 117.2929 107.404 107.6826 108.6251 108.2189 107.2043 115.3456 112.0461 105.0011 112.6291 104.3927 106.3847 111.8208 109.5515 111.4809 107.1527 108.8505 107.8112 109.9308 112.248 110.8501 107.9309 108.1208 107.6159 112.1305 110.6491 109.9269 108.7573 108.3949 106.8108 113.0414 109.0499 109.0912 109.6366 109.5491 106.2435 110.8539 113.0388 108.5466 107.8561 108.1382 108.2689 109.0756 113.3748 109.9955 107.9577 107.9078 108.3713 111.0034 110.983 111.5508 107.5839 107.7823 107.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 4 9 4 9 13 9 13 36 13 19 28 19 -1 -1 -2 181.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4622 175.0542 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 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 14 14 14 15 15 15 3 3 3 23 23 23 24 24 24 7 7 7 25 25 25 26 26 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 2 9 16 2 9 16 27 28 29 27 28 29 30 31 32 30 31 32 7 14 15 7 14 15 7 14 15 1 9 16 1 9 16 1 9 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 23 24 8 23 24 8 23 24 12 25 26 12 25 26 12 25 26 33 34 35 33 34 35 33 34 -84.3939 46.2344 161.2961 146.5549 -82.8168 32.2449 50.9365 -70.2995 169.5689 -179.2055 59.5585 -60.5731 -172.3384 67.3396 -54.1708 55.6079 -64.714 173.7756 -60.891 176.5367 61.3688 175.4376 52.8653 -62.3027 57.2768 -65.2955 179.5365 -49.4124 -179.7601 65.248 71.3254 -59.0223 -174.0142 -169.9551 59.6971 -55.2947 46.6229 -72.0175 168.7352 -74.7683 166.5914 47.3441 166.8479 48.2075 -71.0398 53.1103 -67.0325 172.5904 172.5811 52.4383 -67.9388 -65.3121 174.5451 54.168 -177.8142 -56.1981 61.536 -55.8711 65.745 -176.5208 60.2028 -178.1811 -60.4469 -179.6799 -57.4571 58.1795 57.6262 179.8491 -64.5143 -58.1474 64.0755 179.7121 -59.9481 59.6448 179.8299 178.158 -62.2491 57.9359 61.9356 -178.4715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.561707 0.000000 2.907151 1.548622 0.000000 1.504038 1.578869 2.574224 0.000000 3.235434 1.539068 2.507232 2.580624 0.000000 3.856891 1.543170 2.536181 2.514853 2.496344 0.000000 3.394089 2.594391 1.533952 3.092072 3.912998 3.065906 0.000000 4.555213 3.939039 2.533598 4.541545 5.031985 4.416216 1.535978 0.000000 2.475743 2.509479 3.861890 1.456566 2.946360 3.004148 4.478465 5.961956 0.000000 1.491146 3.262792 3.734739 2.509241 3.225488 4.673481 4.604377 5.639469 2.896893 0.000000 1.496480 3.837391 4.123543 2.460764 4.668956 4.882691 4.146035 5.229219 3.103870 2.442314 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15953 0.83072 0.83908 0.78937 1.16666 0.87819 0.92366 0.36687 0.07727 0.08492 1.17440 0.81392 0.72621 0.49904 0.86025 0.84417 0.85521 0.00529 -0.02588 -0.05747 1.17430 0.81411 0.72297 0.64677 0.86179 0.91351 0.88455 0.05706 0.15143 0.16387 1.17436 0.81393 0.72991 0.64719 0.87289 0.84235 0.88759 0.09903 -0.00973 0.14482 1.17422 0.81415 0.72261 0.71789 0.91927 0.91452 0.88908 0.21651 0.22154 0.17408 1.17422 0.81421 0.72353 0.71380 0.92980 0.89497 0.89874 0.24116 0.19751 0.19178 1.17427 0.81419 0.72388 0.61576 0.87202 0.91201 0.88309 0.06966 0.17656 0.14980 1.17428 0.81425 0.72386 0.60868 0.86698 0.90930 0.88417 0.07808 0.17603 0.12967 1.17454 0.81368 0.76155 0.25214 0.95134 0.80778 0.80283 -0.07772 0.15013 0.13397 1.17426 0.81426 0.73156 0.70834 0.88947 0.95271 0.84270 0.17976 0.21643 0.13541 1.17429 0.81425 0.73527 0.69188 0.94389 0.84132 0.89393 0.21984 0.14276 0.18367 1.17423 0.81433 0.72643 0.67307 0.90751 0.91444 0.89680 0.20239 0.22137 0.18375 1.17446 0.81395 0.74056 0.53060 0.97612 0.80829 0.81824 0.19063 0.25237 0.24748 0.51492 0.30174 0.51077 0.26821 0.50289 0.26849 0.51955 0.27561 0.51576 0.26972 0.51376 0.24622 0.51511 0.26679 0.51729 0.26948 0.51412 0.24696 0.51716 0.28923 0.51578 0.26791 0.51455 0.28537 0.51532 0.29107 0.51678 0.26248 0.51349 0.26500 0.51476 0.26693 0.51441 0.26271 0.51457 0.26747 0.51554 0.26292 0.51545 0.27231 0.51521 0.27181 0.51593 0.26604 0.51993 0.18499 -0.4099 -0.3392 0.0054 0.5320 -81.8967 -81.4715 -83.4889 1.3484 0.1390 -0.0844 0.3890 0.8142 -1.2032 1.3484 0.1390 -0.0844 -46.4815 -12.9219 8.5016 -7.4872 6.9150 7.9667 -6.0892 -3.9314 1.8017 -3.7835 -2560.2951 -1029.3226 -564.8934 -0.4897 -127.5879 54.5158 1.3504 -46.5417 8.4373 -622.2370 -545.7298 -266.4217 23.5189 -20.4142 17.4760 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 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.605959 0.000000 2.989866 1.559855 0.000000 1.497734 1.585709 2.567126 0.000000 3.268103 1.552688 2.521877 2.619078 0.000000 3.901115 1.554952 2.568094 2.528374 2.511002 0.000000 3.560446 2.651507 1.545039 3.152034 3.960112 3.135385 0.000000 4.663667 4.003462 2.565322 4.571495 5.074976 4.542423 1.546924 0.000000 2.477096 2.559314 3.907006 1.489368 3.094115 2.982556 4.540734 6.014888 0.000000 1.481467 3.390101 3.938442 2.533480 3.379073 4.760968 4.836768 5.835165 2.918687 0.000000 1.481628 3.835713 4.056728 2.474501 4.709935 4.896655 4.123114 5.107499 3.189288 2.436387 0.000000 5.670659 5.227579 3.950155 5.564976 6.462648 5.534667 2.577963 1.543841 6.951346 6.970495 5.771225 0.000000 3.522327 3.674081 5.101824 2.721746 3.926297 3.856958 5.751195 7.240546 1.235098 3.624960 4.048115 8.143233 0.000000 4.010340 2.168956 1.111061 3.518108 2.658258 2.819940 2.172119 2.762687 4.713519 4.775529 5.150891 4.211366 5.841089 0.000000 2.613499 2.169814 1.107162 2.776171 2.741448 3.508148 2.163930 2.789630 4.157658 3.366489 3.705813 4.222960 5.346088 1.785485 0.000000 2.081583 2.149101 2.767004 1.109017 3.514394 2.633244 2.764542 4.226141 2.092844 3.402677 2.460087 4.958410 3.223997 3.770077 3.153110 0.000000 3.135906 2.214772 2.677433 3.013262 1.104365 3.485098 4.190337 5.085142 3.652745 2.957106 4.613998 6.548817 4.503950 2.827465 2.443469 3.972126 0.000000 4.304196 2.187399 2.853329 3.557040 1.106386 2.640782 4.268122 5.243085 4.014239 4.459304 5.728905 6.652061 4.773326 2.542907 3.252425 4.308187 1.778879 0.000000 3.520385 2.211310 3.496185 2.794651 1.105436 2.859979 4.828581 6.060251 2.697056 3.373768 4.896671 7.385660 3.224624 3.728603 3.696736 3.774477 1.797359 1.787258 0.000000 4.751896 2.194008 2.756231 3.502263 2.788344 1.106020 3.356338 4.525712 4.033384 5.550368 5.824152 5.558576 4.865687 2.558158 3.773334 3.620431 3.729869 2.463848 3.304123 0.000000 4.100791 2.223080 2.902830 2.724031 3.498380 1.105615 2.894408 4.336263 3.239918 5.201118 4.798708 5.053192 4.119419 3.313204 3.885855 2.356639 4.381789 3.708161 3.841142 1.788467 0.000000 4.276682 2.204800 3.529832 2.833833 2.708286 1.104738 4.190285 5.630242 2.700184 4.923616 5.264963 6.603554 3.258351 3.780232 4.348463 3.085767 3.782705 2.861909 2.615018 1.789910 1.783848 0.000000 4.275128 2.903006 2.196620 3.513346 4.284017 2.790877 1.108890 2.173891 4.703378 5.580967 4.800807 2.795033 5.834708 2.556561 3.093982 2.963781 4.754422 4.438769 5.069613 2.895788 2.294214 3.847130 0.000000 3.039318 2.931130 2.187503 2.828015 4.342277 3.527761 1.109055 2.169276 4.207423 4.453655 3.253091 2.793491 5.401116 3.094494 2.502126 2.216379 4.527874 4.877427 5.064001 4.033570 3.127621 4.454394 1.780730 0.000000 4.445287 4.271242 2.781717 4.701622 5.168307 5.127360 2.177800 1.109025 6.189267 5.469967 4.862333 2.182691 7.423167 3.067378 2.546844 4.508254 4.943385 5.443359 6.162791 5.193548 5.052075 6.171329 3.087908 2.518800 0.000000 5.365767 4.254228 2.788297 5.145117 5.120275 4.656690 2.178685 1.109496 6.539749 6.419522 6.008331 2.181913 7.748086 2.522632 3.126172 4.922110 5.150153 5.055304 6.169075 4.374830 4.589769 5.754147 2.528021 3.085487 1.774623 0.000000 2.135961 3.105657 3.732073 2.752102 2.627682 4.498735 4.917854 5.898673 3.097037 1.099185 3.400064 7.190269 3.778810 4.364001 3.190438 3.787643 2.058028 3.647649 2.613244 5.143930 5.150068 4.619488 5.624406 4.778836 5.565545 6.304638 0.000000 2.175848 4.017157 4.829475 2.934956 3.966334 5.187597 5.667960 6.782784 2.759774 1.116014 2.736462 7.842585 3.098924 5.680174 4.391791 3.761663 3.717693 5.058800 3.655161 6.074136 5.593475 5.134379 6.300639 5.199367 6.486038 7.397504 1.790524 0.000000 2.111499 4.237217 4.462329 3.451822 4.210901 5.691670 5.270386 6.032852 3.984707 1.105403 2.671812 7.132132 4.673410 5.277667 3.667298 4.186855 3.571868 5.232795 4.330383 6.420262 6.091848 5.954834 6.147812 4.841834 5.476808 6.655984 1.785115 1.800234 0.000000 2.118224 4.627030 4.619178 3.419673 5.346580 5.831706 4.695535 5.416217 4.167535 2.639782 1.105159 6.056227 4.971885 5.670995 4.033280 3.492695 5.037405 6.364627 5.589683 6.691087 5.786105 6.250632 5.515627 3.842137 4.955832 6.339569 3.654717 3.017901 2.395138 0.000000 2.181051 4.387492 4.905047 2.844991 5.191998 5.267774 4.996512 6.101013 3.022586 2.783074 1.117254 6.697147 3.578820 5.990784 4.663165 2.824274 5.205810 6.246524 5.151250 6.290255 5.136162 5.429101 5.527112 4.111676 5.937264 6.992954 3.790353 2.615640 3.142661 1.797501 0.000000 2.129532 3.909891 3.914340 2.684836 5.067607 4.768822 3.571873 4.510414 3.590783 3.395823 1.104687 4.945883 4.536519 5.020186 3.739353 2.209859 5.093904 5.985383 5.383417 5.658506 4.445986 5.273887 4.166722 2.549049 4.396930 5.495244 4.241760 3.775363 3.648515 1.786757 1.801825 0.000000 6.179680 5.396298 4.280832 5.816320 6.698576 5.385354 2.846494 2.198341 7.098216 7.538686 6.307903 1.106607 8.241980 4.449804 4.795937 5.113609 6.952953 6.792719 7.579573 5.327591 4.776196 6.429449 2.610744 3.162908 3.109034 2.547191 7.722501 8.345576 7.832324 6.742525 7.137623 5.426723 0.000000 5.392624 5.408119 4.275625 5.422943 6.734665 5.797392 2.843833 2.198113 6.771865 6.741935 5.217939 1.106646 7.932477 4.781579 4.437507 4.710699 6.799880 7.087470 7.573145 6.020449 5.221698 6.805232 3.156446 2.605996 2.550039 3.108552 7.127135 7.542485 6.851089 5.450929 6.097030 4.299809 1.785823 0.000000 6.537449 6.152430 4.764890 6.552190 7.278253 6.518886 3.541478 2.204541 7.972614 7.760467 6.630025 1.105673 9.179024 4.888276 4.910896 6.006487 7.265546 7.407445 8.254048 6.450777 6.098470 7.605513 3.812397 3.807875 2.530404 2.531490 7.953639 8.686288 7.812127 6.783836 7.601463 5.838938 1.787298 1.787123 0.000000 4.520376 4.687188 6.150603 3.796153 4.788663 4.735101 6.807359 8.306335 2.309470 4.447310 4.940728 9.186350 1.074588 6.845944 6.395616 4.254113 5.367532 5.564872 3.943755 5.693426 4.993486 3.980165 6.839758 6.451356 8.497679 8.800265 4.576325 3.736851 5.449929 5.812867 4.316075 5.463625 9.249866 8.957677 10.231735 0.000000 1.0323046 0.4621131 0.3959761 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7750 NPrTT= 38017 LenC2= 7359 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.82D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.620123405945 -524.742376666504 -0.122253260560 -524.971458531934 -0.229081865430 -524.969014302230 0.002444229704 -524.973865019251 -0.004850717021 -524.974774343129 -0.000909323879 -524.974794536407 -0.000020193278 -524.974796708428 -0.000002172021 -524.974978176894 -0.000181468466 -524.974978574940 -0.000000398045 -524.974978552811 0.000000022129 -524.974978594112 -0.000000041302 -524.974978598965 -0.000000004852 -524.974978599340 -0.000000000376 -524.974978599370 -0.000000000029 -524.974978599375 -0.000000000006 -524.974978599 16 5.224976541396e+02 -2.932249650455e+03 1.027503054206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61251416e-01 -1.33454071e-01 2.11395486e-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 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 1 1 1 1 1 -0.012864387 -0.007965568 0.006854076 0.000504159 0.004900556 -0.000770980 -0.003569231 -0.005490489 -0.000891436 0.023247086 -0.004467224 0.001825433 -0.003534012 -0.000586950 -0.003954118 -0.000593637 0.001849342 0.000791099 -0.000080486 -0.000696921 -0.003143423 -0.000452906 -0.001017174 0.000112030 0.038909994 -0.011020142 -0.005755565 0.012448691 0.002816926 -0.008198286 0.011685774 0.000834632 -0.006399547 0.005270464 -0.001647128 -0.001121710 -0.021324841 0.004387690 0.005017990 0.000580550 0.003604121 0.000941948 0.000058009 0.000323539 0.002327038 -0.005828955 0.001129794 -0.012214758 0.002874129 0.006138667 -0.002142069 0.005720779 0.005486117 -0.001396337 -0.005835953 0.001710328 0.002001571 0.003709622 0.005089669 -0.004157489 0.001969685 -0.002245844 0.005733548 -0.006159050 0.001234993 0.001577096 0.002827023 0.000501934 -0.000047798 0.000695855 -0.001015139 -0.001008132 -0.001035494 -0.000599802 -0.000399853 -0.000349138 0.001842368 -0.000007572 -0.004051247 -0.010072885 0.002745026 -0.007542425 0.000147876 0.004469284 0.000656597 -0.002982065 0.000085830 -0.000510718 -0.001447203 -0.002033546 -0.008718615 0.001539849 0.002739520 0.001371087 0.000781324 0.002554210 0.000142217 0.004907660 0.005135933 -0.003220064 -0.005751392 0.002059586 0.006860250 -0.001686553 -0.001729976 -0.033860812 0.009465095 0.008401376 0.038909994 0.007358777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -524.986352765452 -524.986397097844 -0.000044332392 -524.986396900259 0.000000197585 -524.986436611455 -0.000039711196 -524.986436784726 -0.000000173270 -524.986436711202 0.000000073524 -524.986437064657 -0.000000353455 -524.986437078204 -0.000000013547 -524.986437078395 -0.000000000191 -524.986437078425 -0.000000000030 -524.986437078431 -0.000000000006 -524.986437078 11 5.219804704487e+02 -2.911476101111e+03 1.017410568275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 402653184 MDV= 281225847 LenX= 281225847 LenY= 281194430 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= 15576 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 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 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2.675329 2.706338 2.646403 2.670248 2.681508 2.720507 2.697078 2.736269 3.131041 2.733244 2.879237 3.028205 3.019587 3.608413 3.529533 57.381130 57.409461 57.385512 57.405083 57.397371 57.397607 57.399611 57.394859 57.385550 57.390080 57.379749 57.438388 80.070681 5.219804704487D+02 PT2814.100S Mon Dec 4 20:08:06 2017 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 31 32 33 34 35 36 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 H H H H H H H H -0.116272 0.304863 -0.390364 -0.202343 -0.763864 -0.779724 -0.391240 -0.365296 0.229774 -0.644893 -0.641107 -0.714310 -0.552710 0.183336 0.221028 0.228621 0.204832 0.214520 0.240016 0.218100 0.213239 0.238917 0.193609 0.216308 0.200076 0.193609 0.220745 0.221513 0.218311 0.222881 0.217957 0.221532 0.212242 0.212978 0.218028 0.295087 0.00000 -9.90344 -9.89631 -9.88374 -9.88034 -9.87684 -9.87625 -9.87469 -9.87397 -0.83774 -0.74165 -0.70280 -0.67881 -0.63669 -0.63369 -0.62639 -0.60757 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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 -13.99303 -9.94537 -9.91101 -9.90939 -9.90536 -9.90344 -9.89631 -9.88374 -9.88034 -9.87684 -9.87625 -9.87469 -9.87397 -0.83774 -0.74165 -0.70280 -0.67881 -0.63669 -0.63369 -0.62639 -0.60757 -0.56114 -0.54154 -0.51062 -0.48751 -0.46286 -0.43226 -0.42525 -0.41787 -0.40063 -0.38359 -0.37853 -0.37132 -0.35616 -0.35373 -0.34392 -0.33821 -0.33068 -0.32687 -0.32354 -0.31324 -0.30201 -0.29505 -0.29141 -0.28130 -0.27139 -0.26408 -0.25790 -0.23663 -0.22811 -0.16371 0.00481 0.01199 0.07107 0.08558 0.09595 0.10141 0.10347 0.10979 0.11104 0.11371 0.12099 0.12331 0.12904 0.13782 0.14364 0.15074 0.15833 0.16539 0.17014 0.17359 0.17732 0.18111 0.18719 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15941 0.83089 0.82949 0.76170 1.15654 0.88230 0.96089 0.34854 0.07215 0.12318 1.17444 0.81392 0.72586 0.50992 0.85329 0.83813 0.85199 0.00514 -0.03706 -0.07117 1.17431 0.81412 0.72274 0.65352 0.85666 0.91400 0.88192 0.06714 0.14859 0.16389 1.17439 0.81392 0.73185 0.65184 0.86577 0.84193 0.88504 0.08863 -0.00196 0.12705 1.17425 0.81421 0.72224 0.72606 0.91542 0.90744 0.88296 0.23106 0.22906 0.17307 1.17426 0.81424 0.72269 0.72372 0.92484 0.88760 0.89222 0.23971 0.20103 0.19051 1.17429 0.81420 0.72359 0.62236 0.86788 0.90705 0.88138 0.07659 0.17364 0.15218 1.17431 0.81427 0.72360 0.61397 0.86174 0.90740 0.87973 0.07786 0.17244 0.12900 1.17459 0.81375 0.76224 0.29997 0.93387 0.79246 0.79550 -0.08737 0.16173 0.14646 1.17427 0.81430 0.73143 0.71247 0.86946 0.95276 0.85881 0.16558 0.22535 0.14906 1.17430 0.81428 0.73455 0.69304 0.94066 0.83662 0.89544 0.21867 0.13657 0.18422 1.17426 0.81435 0.72472 0.68527 0.89983 0.90868 0.89013 0.19956 0.22026 0.18429 1.17452 0.81404 0.73936 0.56488 0.95164 0.79565 0.81170 0.17892 0.26283 0.25086 0.51320 0.30371 0.51088 0.27074 0.51227 0.26465 0.51356 0.27227 0.51112 0.27496 0.50974 0.25546 0.51098 0.27677 0.51285 0.27465 0.51013 0.25271 0.51540 0.28241 0.51647 0.28632 0.51390 0.28781 0.51413 0.29341 0.51724 0.23539 0.50823 0.27782 0.51331 0.26996 0.51308 0.26593 0.50856 0.28186 0.51464 0.26743 0.51101 0.27973 0.51100 0.28072 0.51147 0.27285 0.49984 0.21963 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 31 32 33 34 35 36 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 H H H H H H H H -0.125087 0.335547 -0.396897 -0.178472 -0.775774 -0.770820 -0.393169 -0.354322 0.206799 -0.653510 -0.628352 -0.701384 -0.544391 0.183090 0.218388 0.223082 0.214175 0.213922 0.234797 0.212257 0.212506 0.237162 0.202187 0.197205 0.198295 0.192462 0.247371 0.213953 0.216731 0.220988 0.209583 0.217937 0.209256 0.208277 0.215673 0.280534 0.00000 -3.59801693e-02 -1.75746947e-01 -2.81369278e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0915 -0.4467 -0.0715 0.4615 -81.7316 -81.5326 -84.0789 1.3184 0.3131 -0.0882 0.7161 0.9151 -1.6312 1.3184 0.3131 -0.0882 -44.1418 -13.9912 7.5242 -4.8024 5.5623 9.3955 -6.3814 -4.2893 0.7940 -3.4920 -2625.9377 -1062.1784 -579.8579 7.6999 -147.5443 61.5112 2.6965 -54.8949 9.1786 -645.9653 -558.8257 -275.9513 24.0228 -21.1790 19.1661 0 -524.9864371 3.132E-9 2.368E-5 0.5323872,0.6803721,-1.2127593,0.9801673,0.2327653,-0.0655484 C01 [X(C12H23N1)] -0.0359802 -0.1757469 -0.0281369 @ -0.000032424 -0.000063803 -0.000012245 0.000028929 0.000009744 -0.000000540 -0.000087276 0.000027784 0.000044079 0.000057364 0.000036542 -0.000032299 0.000055628 -0.000006592 -0.000031889 0.000019814 0.000004580 0.000007403 -0.000008956 -0.000003590 0.000047621 0.000013861 -0.000000691 -0.000023905 0.000088750 -0.000009995 0.000008810 0.000029462 0.000018418 0.000012225 0.000017832 0.000022975 -0.000042580 -0.000001344 -0.000003153 0.000001683 -0.000043365 0.000023798 0.000028473 -0.000018321 0.000003488 -0.000014279 0.000017710 -0.000026812 -0.000019957 -0.000014599 0.000022600 0.000007663 -0.000018386 0.000004335 -0.000006795 0.000001994 -0.000008507 -0.000015254 -0.000021043 -0.000008143 -0.000010260 -0.000001948 0.000012424 -0.000002743 0.000031069 -0.000011180 0.000010340 -0.000005137 0.000013535 -0.000005208 -0.000005941 -0.000001374 -0.000011718 -0.000004615 0.000013852 -0.000002210 -0.000004051 -0.000004653 0.000008154 -0.000001572 -0.000000490 -0.000002367 -0.000010561 -0.000040451 -0.000018707 -0.000005926 -0.000010275 -0.000000310 -0.000010399 -0.000001987 -0.000007956 0.000000185 -0.000012561 0.000014906 -0.000012306 -0.000007350 0.000023896 0.000000136 -0.000010152 0.000018539 0.000001121 0.000011976 0.000009761 0.000000117 -0.000005948 0.000008247 0.000010451 0.000001017 -0.000000147 -0.000066253 0.000010639 0.000009569 158.13509999999997 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000221560 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4621.inp" -scrdir="/scratch/" chk=000221560-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 000221560 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000335 0.000079 0.080310 0.023497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.427890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.0986191046 176 404 176 51 51 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 36 36 36 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 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.605959 0.000000 2.989867 1.559854 0.000000 1.497734 1.585709 2.567125 0.000000 3.268104 1.552688 2.521876 2.619079 0.000000 3.901116 1.554953 2.568094 2.528375 2.511002 0.000000 3.560447 2.651507 1.545040 3.152034 3.960113 3.135385 0.000000 4.663668 4.003462 2.565323 4.571495 5.074976 4.542424 1.546925 0.000000 2.477096 2.559315 3.907006 1.489369 3.094116 2.982557 4.540734 6.014889 0.000000 1.481467 3.390101 3.938442 2.533480 3.379074 4.760968 4.836769 5.835165 2.918686 0.000000 1.481628 3.835713 4.056728 2.474500 4.709935 4.896655 4.123114 5.107499 3.189287 2.436388 0.000000 5.670659 5.227578 3.950155 5.564976 6.462648 5.534667 2.577963 1.543841 6.951346 6.970495 5.771225 0.000000 3.522327 3.674081 5.101823 2.721746 3.926297 3.856958 5.751194 7.240546 1.235097 3.624960 4.048114 8.143233 0.000000 4.010341 2.168956 1.111061 3.518108 2.658258 2.819940 2.172119 2.762688 4.713520 4.775530 5.150891 4.211366 5.841089 0.000000 2.613500 2.169814 1.107163 2.776171 2.741449 3.508148 2.163931 2.789630 4.157659 3.366489 3.705813 4.222960 5.346088 1.785485 0.000000 2.081584 2.149102 2.767003 1.109017 3.514395 2.633244 2.764542 4.226141 2.092845 3.402678 2.460087 4.958410 3.223997 3.770077 3.153110 0.000000 3.135906 2.214772 2.677433 3.013262 1.104365 3.485098 4.190337 5.085142 3.652745 2.957106 4.613998 6.548817 4.503949 2.827465 2.443469 3.972126 0.000000 4.304197 2.187399 2.853329 3.557040 1.106386 2.640782 4.268122 5.243085 4.014239 4.459305 5.728905 6.652061 4.773325 2.542907 3.252426 4.308187 1.778880 0.000000 3.520385 2.211310 3.496184 2.794650 1.105437 2.859979 4.828581 6.060252 2.697056 3.373768 4.896670 7.385659 3.224622 3.728603 3.696737 3.774476 1.797359 1.787259 0.000000 4.751896 2.194007 2.756230 3.502263 2.788344 1.106020 3.356337 4.525712 4.033385 5.550368 5.824151 5.558575 4.865687 2.558157 3.773334 3.620430 3.729868 2.463847 3.304123 0.000000 4.100791 2.223079 2.902829 2.724031 3.498380 1.105615 2.894408 4.336264 3.239918 5.201118 4.798707 5.053192 4.119418 3.313204 3.885856 2.356638 4.381789 3.708161 3.841141 1.788467 0.000000 4.276683 2.204801 3.529832 2.833833 2.708286 1.104738 4.190284 5.630242 2.700185 4.923616 5.264962 6.603554 3.258350 3.780232 4.348464 3.085767 3.782705 2.861909 2.615019 1.789910 1.783847 0.000000 4.275129 2.903007 2.196620 3.513346 4.284017 2.790877 1.108890 2.173891 4.703379 5.580967 4.800807 2.795032 5.834708 2.556561 3.093982 2.963781 4.754422 4.438769 5.069614 2.895787 2.294214 3.847130 0.000000 3.039319 2.931130 2.187503 2.828015 4.342277 3.527761 1.109055 2.169277 4.207423 4.453656 3.253092 2.793491 5.401116 3.094494 2.502126 2.216380 4.527875 4.877427 5.064001 4.033570 3.127621 4.454394 1.780730 0.000000 4.445288 4.271241 2.781717 4.701622 5.168307 5.127360 2.177800 1.109025 6.189267 5.469967 4.862333 2.182691 7.423167 3.067378 2.546843 4.508254 4.943385 5.443359 6.162791 5.193547 5.052075 6.171329 3.087908 2.518800 0.000000 5.365768 4.254228 2.788298 5.145116 5.120275 4.656690 2.178685 1.109496 6.539750 6.419522 6.008332 2.181912 7.748085 2.522632 3.126172 4.922110 5.150154 5.055304 6.169075 4.374829 4.589769 5.754147 2.528021 3.085486 1.774623 0.000000 2.135961 3.105657 3.732073 2.752101 2.627683 4.498735 4.917855 5.898674 3.097037 1.099184 3.400064 7.190268 3.778810 4.364002 3.190438 3.787643 2.058029 3.647650 2.613244 5.143930 5.150068 4.619489 5.624406 4.778836 5.565545 6.304639 0.000000 2.175848 4.017157 4.829475 2.934955 3.966335 5.187597 5.667960 6.782784 2.759774 1.116014 2.736461 7.842584 3.098924 5.680174 4.391791 3.761663 3.717693 5.058801 3.655161 6.074136 5.593475 5.134380 6.300640 5.199367 6.486037 7.397505 1.790525 0.000000 2.111499 4.237217 4.462329 3.451821 4.210901 5.691670 5.270386 6.032852 3.984706 1.105403 2.671812 7.132132 4.673409 5.277667 3.667298 4.186856 3.571868 5.232795 4.330383 6.420262 6.091848 5.954834 6.147812 4.841834 5.476808 6.655984 1.785114 1.800234 0.000000 2.118224 4.627030 4.619178 3.419673 5.346581 5.831707 4.695535 5.416217 4.167534 2.639782 1.105159 6.056227 4.971885 5.670995 4.033280 3.492695 5.037405 6.364628 5.589682 6.691087 5.786105 6.250632 5.515628 3.842137 4.955832 6.339569 3.654717 3.017900 2.395137 0.000000 2.181051 4.387492 4.905046 2.844991 5.191998 5.267774 4.996511 6.101013 3.022585 2.783074 1.117253 6.697146 3.578820 5.990784 4.663165 2.824273 5.205809 6.246524 5.151249 6.290254 5.136161 5.429101 5.527111 4.111676 5.937263 6.992953 3.790353 2.615640 3.142662 1.797501 0.000000 2.129532 3.909891 3.914339 2.684835 5.067607 4.768822 3.571873 4.510413 3.590783 3.395823 1.104687 4.945883 4.536519 5.020186 3.739353 2.209858 5.093903 5.985383 5.383416 5.658506 4.445985 5.273886 4.166722 2.549049 4.396929 5.495244 4.241760 3.775363 3.648515 1.786757 1.801825 0.000000 6.179681 5.396298 4.280832 5.816320 6.698576 5.385354 2.846494 2.198341 7.098216 7.538686 6.307903 1.106607 8.241979 4.449804 4.795937 5.113609 6.952954 6.792719 7.579573 5.327591 4.776196 6.429449 2.610744 3.162908 3.109034 2.547191 7.722501 8.345576 7.832325 6.742525 7.137623 5.426723 0.000000 5.392624 5.408119 4.275625 5.422943 6.734665 5.797392 2.843833 2.198113 6.771865 6.741935 5.217939 1.106646 7.932477 4.781580 4.437507 4.710699 6.799880 7.087470 7.573145 6.020449 5.221699 6.805232 3.156446 2.605995 2.550039 3.108552 7.127135 7.542484 6.851089 5.450929 6.097029 4.299809 1.785824 0.000000 6.537449 6.152429 4.764891 6.552190 7.278253 6.518885 3.541477 2.204540 7.972614 7.760468 6.630025 1.105673 9.179024 4.888276 4.910896 6.006486 7.265546 7.407445 8.254048 6.450776 6.098469 7.605512 3.812397 3.807874 2.530404 2.531490 7.953639 8.686288 7.812126 6.783836 7.601463 5.838937 1.787298 1.787123 0.000000 4.520376 4.687188 6.150602 3.796153 4.788663 4.735101 6.807358 8.306335 2.309469 4.447309 4.940727 9.186349 1.074588 6.845944 6.395616 4.254113 5.367531 5.564872 3.943754 5.693426 4.993485 3.980165 6.839758 6.451355 8.497678 8.800264 4.576324 3.736850 5.449929 5.812866 4.316074 5.463624 9.249866 8.957677 10.231734 0.000000 C12H23N 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 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:12,13,5,6,10,11,8,9,7,3,4,2,1/E:(3,4)(5,6)/CRV:2.2,8.2/rA:36NCCCCCCCC2CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s4;s1;s1;s8;s9;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0323045 0.4621131 0.3959761 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= 7750 NPrTT= 38017 LenC2= 7359 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.82D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.648027787651 -524.762922422065 -0.114894634414 -524.982710429823 -0.219788007758 -524.978729940827 0.003980488996 -524.985339254570 -0.006609313743 -524.986219783752 -0.000880529182 -524.986248296855 -0.000028513103 -524.986250680143 -0.000002383288 -524.986369221781 -0.000118541638 -524.986369606628 -0.000000384846 -524.986369596713 0.000000009915 -524.986369627183 -0.000000030471 -524.986369628832 -0.000000001648 -524.986369629440 -0.000000000608 -524.986369629456 -0.000000000016 -524.986369629457 0.000000000000 -524.986369629 16 5.219808371959e+02 -2.911476602640e+03 1.017410776710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096586. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.38D-15 1.00D-09 XBig12= 1.75D+02 6.29D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 9.94D+01 3.04D+00. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 8.97D-01 1.22D-01. 108 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 1.71D-04 1.72D-03. 39 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 1.33D-08 9.95D-06. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 3.28D-13 4.06D-08. 1 vectors produced by pass 6 Test12= 6.38D-15 1.00D-09 XBig12= 1.94D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.108 4.996 128.757 7.751 2.702 117.016 253.872 10.545 200.243 23.703 7.897 194.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042.900S Mon Dec 4 20:18:06 2017 -13.99303 -9.94535 -9.91100 -9.90939 -9.90535 -9.90344 -9.89631 -9.88373 -9.88033 -9.87684 -9.87624 -9.87469 -9.87397 -0.83773 -0.74165 -0.70280 -0.67881 -0.63669 -0.63368 -0.62639 -0.60757 -0.56113 -0.54154 -0.51062 -0.48751 -0.46286 -0.43226 -0.42524 -0.41787 -0.40062 -0.38358 -0.37853 -0.37132 -0.35616 -0.35373 -0.34392 -0.33821 -0.33068 -0.32687 -0.32355 -0.31324 -0.30201 -0.29505 -0.29141 -0.28129 -0.27139 -0.26408 -0.25790 -0.23663 -0.22810 -0.16370 0.00482 0.01199 0.07108 0.08558 0.09595 0.10142 0.10348 0.10978 0.11104 0.11371 0.12099 0.12331 0.12904 0.13782 0.14363 0.15074 0.15833 0.16539 0.17014 0.17359 0.17732 0.18111 0.18719 0.19008 0.19230 0.19698 0.20435 0.20752 0.21302 0.21540 0.22347 0.22896 0.23837 0.25054 0.25331 0.26001 0.26496 0.26763 0.27863 0.28359 0.28525 0.30481 0.30846 0.31673 0.32933 0.33462 0.34009 0.35272 0.35968 0.36920 0.37268 0.38387 0.39119 0.40131 0.41009 0.41300 0.42871 0.44188 0.45384 0.47216 0.49184 0.50564 0.52676 0.53447 0.54265 0.55251 0.56184 0.59154 0.60685 0.63205 0.64042 0.71550 0.73882 0.74956 0.84250 0.84776 0.87160 0.89475 0.90124 0.92826 0.94888 0.96409 0.97307 0.98663 0.99672 1.00469 1.01505 1.02769 1.04932 1.07206 1.08534 1.08864 1.10797 1.11270 1.13813 1.15055 1.15507 1.16087 1.17245 1.17782 1.20098 1.21228 1.23779 1.26620 1.27193 1.32715 1.32865 1.34569 1.37472 1.43943 1.47935 1.55195 22.41263 22.52424 22.56397 22.58439 22.61407 22.63632 22.66126 22.66906 22.68306 22.70346 22.72211 22.78038 31.54775 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 31 32 33 34 35 36 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 H H H H H H H H -0.125078 0.335749 -0.397132 -0.178148 -0.775937 -0.770951 -0.393005 -0.354237 0.206586 -0.653341 -0.628442 -0.701439 -0.544356 0.183082 0.218402 0.223006 0.214186 0.213944 0.234817 0.212287 0.212531 0.237168 0.202160 0.197186 0.198284 0.192438 0.247331 0.213905 0.216677 0.221011 0.209615 0.217956 0.209265 0.208283 0.215675 0.280520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.125078 0.335749 0.004352 0.044858 -0.112991 -0.108964 0.006341 0.036485 0.206586 0.024572 0.020140 -0.068216 -0.263836 0.00000 -2.95811814e-02 1.77469405e-01 2.47161294e-02 1.61107774e+02 4.99554711e+00 1.28756742e+02 7.75126842e+00 2.70221421e+00 1.17016039e+02 -11.6303 -8.2718 -0.0007 -0.0006 0.0008 17.9396 28.1312 50.6883 61.9644 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5191 50.4403 61.7506 76.2897 111.4640 117.9933 137.0411 170.4292 187.8748 195.8308 223.5144 234.5176 243.5297 262.2228 269.1921 290.9969 305.1533 329.4605 340.5360 349.2778 384.9902 418.7991 465.2234 492.0852 559.9291 584.9290 624.3265 636.4657 726.3814 770.6229 780.5622 815.8304 885.4005 896.2598 908.3368 934.8944 952.5992 964.0860 998.2121 1021.7289 1038.4825 1040.4996 1068.4197 1080.2130 1086.7641 1097.2562 1140.6359 1146.1103 1180.0128 1196.8309 1225.4208 1237.8521 1250.7815 1265.6193 1276.5806 1294.7156 1309.7487 1334.4952 1350.9373 1360.5734 1373.7025 1389.7345 1392.4205 1419.6806 1437.5794 1445.1224 1457.4787 1464.0567 1466.3982 1470.3168 1474.7387 1475.2347 1476.7797 1478.4110 1484.1057 1487.0411 1491.5526 1499.4030 2107.4303 2882.0983 2898.8908 2957.0279 2961.6147 2970.3536 2970.9173 2973.4210 2975.5948 2982.0695 3000.9575 3019.2916 3020.2704 3032.3062 3042.2752 3062.2412 3067.4388 3069.5235 3070.3621 3074.5059 3075.0265 3080.3721 3120.2013 3424.4278 3.1034 2.8828 1.7181 2.7540 2.7369 3.4901 2.6772 2.0596 2.2928 1.1868 1.1690 1.0947 1.2165 2.0078 2.5605 1.3608 2.6221 2.4125 3.7951 2.3550 3.7591 2.3085 2.8364 2.8486 3.5819 3.7564 1.2379 1.2394 1.1078 1.6191 2.2313 3.4809 2.5728 1.7522 1.5066 1.4897 2.0579 2.4435 1.3592 2.1350 2.6555 1.8993 1.5504 2.1975 1.2504 2.0790 1.5625 2.0688 2.2532 2.0367 2.8266 1.5470 2.3046 1.3797 1.4508 1.1757 1.1706 1.4364 1.3684 1.4593 1.2044 1.2141 1.2056 1.1367 1.0993 1.1366 1.0471 1.0660 1.0536 1.0554 1.0550 1.0672 1.0465 1.0427 1.0552 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