Gaussian 09 GINC-KIMIK2065 CBGUSER 000202393 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1098.inp" -scrdir="/scratch/" chk=000202393.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 000202393 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 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 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 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 4 26 3 12 25 4 5 9 6 16 7 17 18 8 19 20 8 21 22 23 24 10 11 13 27 14 28 29 30 31 15 32 15 33 34 1.4401 0.9793 1.5002 1.4888 1.0315 1.5746 1.552 1.5387 1.5351 1.1135 1.5313 1.1076 1.1092 1.5292 1.1062 1.1103 1.5326 1.1094 1.1052 1.1066 1.1062 1.4047 1.4024 1.3973 1.0902 1.3977 1.0966 1.1025 1.1012 1.1019 1.3977 1.0882 1.3974 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 4 3 3 12 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 10 9 9 13 9 9 14 2 2 2 29 29 30 10 10 15 11 11 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 26 12 25 25 4 5 9 5 9 9 3 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 13 27 27 14 28 28 29 30 31 30 31 31 15 32 32 15 33 33 14 34 34 110.9779 115.2596 107.9002 108.1381 106.3519 112.8251 109.8558 107.1099 111.414 109.2527 111.1322 107.9074 102.2555 113.7231 109.374 111.8549 113.6074 110.1042 108.2367 109.3004 109.5478 105.7407 111.6655 109.1993 109.2021 110.8432 109.4387 106.3383 110.7185 109.6524 109.9038 109.5864 110.392 106.4954 109.5698 110.4439 110.0281 110.4471 110.2948 106.0097 120.3677 121.1889 118.376 120.8991 120.2952 118.8057 120.8123 120.3175 118.8701 108.2984 114.791 109.7983 108.2478 107.0005 108.4204 120.1862 119.8265 119.9873 120.3188 119.654 120.0272 119.399 120.284 120.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 26 26 26 12 12 12 25 25 25 3 3 3 25 25 25 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 2 2 4 4 5 5 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 32 32 11 11 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 3 3 3 3 3 3 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 16 4 5 9 4 5 9 29 30 31 29 30 31 1 6 16 1 6 16 1 6 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 13 27 13 27 14 28 14 28 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 -75.5183 49.8041 167.8725 168.2257 51.0872 -71.0772 -70.8348 172.0267 49.8623 177.3025 56.2369 -66.1883 56.4925 -64.5731 173.0017 53.141 -68.8595 165.2984 174.0256 52.0251 -73.817 -66.5476 171.4519 45.6098 62.7566 -60.2055 -175.3415 -53.9331 -176.8952 67.9688 -174.7407 62.2973 -52.8388 91.0697 -85.8945 -151.3396 31.6961 -33.1938 149.842 -179.2845 57.777 -58.1168 -55.5155 -178.454 65.6522 69.0025 -53.936 -169.8297 59.1207 -61.9201 -178.6609 -177.4771 61.4821 -55.2587 -62.0501 176.9092 60.1684 56.5301 -65.3537 177.956 178.5271 56.6433 -60.047 -64.5001 173.6161 56.9257 -57.9339 63.9479 -179.199 63.1459 -174.9723 -58.1192 -179.8665 -57.9847 58.8684 -178.0191 2.0045 -0.9706 179.0529 178.0973 -1.7671 1.0742 -178.7902 0.2908 -179.7014 -179.7324 0.2754 -0.5007 179.5501 179.3656 -0.5836 0.3053 -179.7933 -179.7026 0.1988 -0.2019 179.8968 179.7471 -0.1542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7848 LenP2D= 26587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.77D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00327 0.00478 0.00507 0.00618 0.00654 0.00932 0.01418 0.01943 0.02032 0.02071 0.02084 0.02112 0.02121 0.02122 0.02123 0.02129 0.02224 0.02242 0.03509 0.04078 0.04340 0.04655 0.04751 0.04875 0.05023 0.05388 0.05855 0.06462 0.06712 0.07364 0.07526 0.07622 0.07768 0.07981 0.08008 0.08419 0.08778 0.09229 0.10658 0.11955 0.11999 0.13637 0.14727 0.15769 0.15901 0.16000 0.16003 0.16006 0.16016 0.16021 0.16428 0.16547 0.17986 0.19004 0.20795 0.21998 0.22037 0.24031 0.24680 0.26358 0.27148 0.27849 0.28849 0.29037 0.29291 0.30069 0.31812 0.32287 0.32548 0.32666 0.32711 0.32993 0.33020 0.33096 0.33119 0.33145 0.33405 0.33585 0.33677 0.33968 0.34381 0.34950 0.35016 0.35111 0.35753 0.36361 0.41041 0.42552 0.43399 0.44498 0.45964 0.46531 0.47131 0.48278 0.51431 RFO step: Lambda=-9.06792973D-08. 1 2 3 0.00147506 0.00000152 0.00000000 0.00000123 0.00000007 0.00000007 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.81052 1.87344 2.84962 2.79460 1.94850 2.97713 2.94729 2.95002 2.91649 2.08918 2.91367 2.08744 2.09498 2.91187 2.09090 2.09809 2.91219 2.09277 2.09249 2.09665 2.09107 2.68991 2.69384 2.67178 2.06824 2.66830 2.06668 2.08755 2.10570 2.08729 2.66786 2.07193 2.67191 2.07204 2.07106 1.86802 2.05601 1.87668 1.92357 1.84256 1.93407 1.92232 1.88973 1.95393 1.91995 1.94816 1.87590 1.82015 1.99203 1.89170 1.92842 2.00546 1.91525 1.87527 1.90507 1.90300 1.85360 1.98276 1.88388 1.87909 1.94482 1.88676 1.88311 1.92505 1.91540 1.90763 1.90580 1.93376 1.87554 1.90278 1.92273 1.91822 1.91459 1.93879 1.86667 2.11807 2.11607 2.04664 2.12138 2.10198 2.05969 2.11587 2.07882 2.08848 1.89227 1.99572 1.92849 1.88488 1.86998 1.88810 2.10089 2.08613 2.09615 2.10611 2.08370 2.09338 2.07543 2.10323 2.10452 -1.49325 0.70361 2.75118 2.93507 0.89285 -1.23567 -1.16335 3.07761 0.94909 3.00496 0.90118 -1.23380 0.84351 -1.26027 2.88794 0.88415 -1.24722 2.87903 2.95616 0.82479 -1.33215 -1.20760 2.94422 0.78728 1.11491 -1.03927 -3.04736 -0.89812 -3.05230 1.22280 -3.03838 1.09063 -0.91746 1.59426 -1.47086 -2.64453 0.57353 -0.54260 2.67546 -3.08156 1.03578 -0.99289 -0.91102 -3.07687 1.17765 1.22597 -0.93988 -2.96854 1.02488 -1.07551 -3.12819 -3.09872 1.08408 -0.96860 -1.08088 3.10192 1.04923 0.97515 -1.12665 3.10400 3.10760 1.00579 -1.04674 -1.10915 3.07223 1.01970 -1.00782 1.09898 -3.12417 1.09833 -3.07805 -1.01802 -3.12243 -1.01563 1.04440 -3.06851 0.09104 -0.00047 -3.12410 3.07613 -0.05874 0.00800 -3.12688 -0.00394 -3.14054 3.12011 -0.01648 -0.01125 3.13214 3.12359 -0.01620 0.00088 -3.13697 3.13745 -0.00041 0.00660 -3.13873 -3.13681 0.00105 -0.00011 -0.00001 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00004 -0.00012 0.00017 0.00002 0.00006 -0.00003 -0.00005 0.00013 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00006 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00014 0.00004 0.00007 -0.00006 0.00005 0.00015 0.00000 -0.00009 -0.00005 -0.00006 0.00016 0.00024 -0.00018 -0.00008 -0.00003 0.00003 -0.00002 -0.00009 0.00005 0.00004 -0.00002 0.00016 -0.00006 -0.00024 -0.00002 -0.00002 0.00018 0.00000 -0.00001 -0.00008 0.00001 0.00000 0.00009 0.00003 0.00005 -0.00016 -0.00002 0.00001 0.00008 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00015 -0.00004 -0.00015 0.00015 0.00010 0.00011 0.00000 -0.00002 0.00002 0.00001 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-0.00214 -0.00165 -0.00219 -0.00170 -0.00212 -0.00163 -0.00027 -0.00010 -0.00023 -0.00045 -0.00028 -0.00041 -0.00054 -0.00037 -0.00050 -0.00007 -0.00011 -0.00014 -0.00019 -0.00023 -0.00026 -0.00021 -0.00025 -0.00028 0.00019 0.00018 0.00018 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00005 0.00004 0.00002 0.00008 0.00008 0.00006 0.00006 0.00005 0.00003 0.00015 0.00015 -0.00031 -0.00031 -0.00016 0.00012 0.00031 0.00060 0.00012 0.00005 0.00012 0.00005 -0.00012 -0.00009 -0.00041 -0.00037 0.00008 -0.00005 0.00015 0.00002 -0.00008 0.00005 -0.00011 0.00002 -0.00052 -0.00003 -0.00035 0.00005 -0.00001 0.00001 -0.00006 -0.00004 0.00009 0.00005 0.00002 0.00001 0.00002 -0.00006 0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00007 0.00002 0.00001 -0.00004 -0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00053 0.00016 0.00014 0.00036 -0.00022 -0.00006 0.00026 -0.00004 0.00003 0.00002 -0.00017 0.00022 0.00047 -0.00032 -0.00004 -0.00009 -0.00005 0.00001 0.00003 -0.00007 0.00010 -0.00001 0.00000 0.00005 -0.00014 -0.00013 0.00004 0.00019 -0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00009 0.00008 0.00003 -0.00014 -0.00003 -0.00002 0.00008 -0.00021 0.00026 -0.00007 0.00006 -0.00005 -0.00001 0.00002 0.00020 -0.00022 -0.00014 0.00002 -0.00009 0.00010 0.00009 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00413 -0.00449 -0.00426 0.00108 0.00128 0.00112 0.00181 0.00201 0.00185 0.00131 0.00126 0.00128 0.00067 0.00063 0.00064 0.00076 0.00083 0.00120 0.00056 0.00063 0.00100 0.00057 0.00064 0.00102 -0.00079 -0.00067 -0.00068 -0.00048 -0.00035 -0.00036 -0.00050 -0.00037 -0.00038 -0.00220 -0.00183 -0.00229 -0.00192 -0.00231 -0.00194 -0.00017 -0.00004 -0.00021 -0.00043 -0.00031 -0.00048 -0.00079 -0.00067 -0.00084 -0.00007 -0.00011 -0.00020 -0.00016 -0.00019 -0.00028 -0.00015 -0.00018 -0.00027 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00021 0.00017 0.00014 0.00027 0.00034 0.00041 0.00030 0.00037 0.00044 0.00039 0.00046 0.00052 0.00009 0.00021 -0.00025 -0.00013 -0.00011 0.00034 0.00025 0.00070 0.00011 0.00007 -0.00002 -0.00006 -0.00010 0.00000 -0.00056 -0.00046 0.00005 -0.00008 0.00009 -0.00004 -0.00005 0.00008 -0.00015 -0.00002 2.81000 1.87341 2.84927 2.79464 1.94849 2.97714 2.94723 2.94998 2.91658 2.08923 2.91369 2.08744 2.09500 2.91181 2.09093 2.09815 2.91221 2.09275 2.09248 2.09663 2.09106 2.68995 2.69379 2.67172 2.06826 2.66831 2.06664 2.08752 2.10565 2.08728 2.66787 2.07192 2.67185 2.07204 2.07105 1.86855 2.05617 1.87682 1.92393 1.84234 1.93402 1.92258 1.88969 1.95396 1.91997 1.94800 1.87612 1.82061 1.99171 1.89166 1.92833 2.00540 1.91526 1.87530 1.90500 1.90310 1.85359 1.98276 1.88393 1.87894 1.94470 1.88680 1.88330 1.92503 1.91542 1.90758 1.90583 1.93370 1.87562 1.90287 1.92276 1.91807 1.91456 1.93877 1.86675 2.11785 2.11634 2.04657 2.12144 2.10193 2.05968 2.11589 2.07902 2.08825 1.89213 1.99574 1.92839 1.88499 1.87007 1.88813 2.10089 2.08612 2.09617 2.10614 2.08365 2.09340 2.07539 2.10324 2.10455 -1.49738 0.69913 2.74692 2.93615 0.89412 -1.23455 -1.16154 3.07961 0.95094 3.00627 0.90244 -1.23253 0.84419 -1.25964 2.88858 0.88491 -1.24639 2.88023 2.95671 0.82542 -1.33115 -1.20703 2.94486 0.78830 1.11411 -1.03994 -3.04804 -0.89859 -3.05265 1.22244 -3.03887 1.09025 -0.91784 1.59206 -1.47269 -2.64682 0.57161 -0.54491 2.67352 -3.08172 1.03573 -0.99310 -0.91145 -3.07718 1.17717 1.22518 -0.94055 -2.96938 1.02481 -1.07562 -3.12839 -3.09887 1.08389 -0.96888 -1.08103 3.10173 1.04896 0.97520 -1.12664 3.10398 3.10762 1.00578 -1.04678 -1.10895 3.07240 1.01984 -1.00754 1.09933 -3.12376 1.09863 -3.07768 -1.01759 -3.12204 -1.01517 1.04493 -3.06843 0.09125 -0.00072 -3.12423 3.07602 -0.05840 0.00825 -3.12617 -0.00383 -3.14047 3.12010 -0.01654 -0.01135 3.13214 3.12303 -0.01666 0.00093 -3.13706 3.13754 -0.00045 0.00655 -3.13865 -3.13696 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.007219 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892772e-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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 4 26 3 12 25 4 5 9 6 16 7 17 18 8 19 20 8 21 22 23 24 10 11 13 27 14 28 29 30 31 15 32 15 33 34 1.4873 0.9914 1.508 1.4788 1.0311 1.5754 1.5596 1.5611 1.5433 1.1055 1.5418 1.1046 1.1086 1.5409 1.1065 1.1103 1.5411 1.1074 1.1073 1.1095 1.1065 1.4234 1.4255 1.4138 1.0945 1.412 1.0936 1.1047 1.1143 1.1045 1.4118 1.0964 1.4139 1.0965 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 4 3 3 12 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 10 9 9 13 9 9 14 2 2 2 29 29 30 10 10 15 11 11 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 26 12 25 25 4 5 9 5 9 9 3 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 13 27 27 14 28 28 29 30 31 30 31 31 15 32 32 15 33 33 14 34 34 107.0299 117.801 107.526 110.2127 105.5709 110.8143 110.141 108.2737 111.952 110.005 111.6215 107.4812 104.2868 114.1351 108.3867 110.4904 114.9042 109.7356 107.4449 109.1525 109.0339 106.2033 113.6036 107.9383 107.6638 111.4301 108.1035 107.8945 110.297 109.7443 109.299 109.1941 110.7964 107.4603 109.0213 110.1642 109.9057 109.6978 111.0845 106.9521 121.3564 121.242 117.264 121.5462 120.4346 118.0115 121.2305 119.1076 119.6609 108.4191 114.3464 110.4941 107.9959 107.1418 108.1801 120.3723 119.5264 120.1007 120.6711 119.387 119.9419 118.9132 120.5062 120.5803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 26 26 26 12 12 12 25 25 25 3 3 3 25 25 25 2 2 2 5 5 5 9 9 9 2 2 2 4 4 4 9 9 9 2 2 4 4 5 5 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 32 32 11 11 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 3 3 3 3 3 3 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 16 4 5 9 4 5 9 29 30 31 29 30 31 1 6 16 1 6 16 1 6 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 13 27 13 27 14 28 14 28 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 -85.557 40.3141 157.631 168.1672 51.1563 -70.7986 -66.6552 176.3338 54.379 172.1715 51.6336 -70.6917 48.3297 -72.2082 165.4665 50.6582 -71.4603 164.9563 169.3753 47.2568 -76.3267 -69.1901 168.6913 45.1079 63.8794 -59.546 -174.601 -51.4583 -174.8836 70.0614 -174.0862 62.4884 -52.5666 91.3445 -84.2741 -151.5206 32.8609 -31.0887 153.2928 -176.5602 59.3456 -56.8883 -52.1975 -176.2917 67.4744 70.2431 -53.8511 -170.085 58.7212 -61.6221 -179.2323 -177.5433 62.1134 -55.4969 -61.9298 177.7269 60.1166 55.8718 -64.5526 177.8459 178.0522 57.6278 -59.9737 -63.5498 176.0258 58.4243 -57.7436 62.9672 -179.0018 62.9298 -176.3594 -58.3284 -178.9019 -58.1911 59.8399 -175.8128 5.2161 -0.0268 -178.9979 176.2493 -3.3658 0.4581 -179.1569 -0.2259 -179.9395 178.7694 -0.9443 -0.6446 179.4586 178.9683 -0.9285 0.0506 -179.7354 179.7626 -0.0234 0.378 -179.8361 -179.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13226 0.85954 0.93739 0.90893 1.27052 1.13203 1.06778 0.48091 0.40038 0.27166 1.15944 0.83081 0.83153 0.83856 1.19744 0.92374 0.89429 0.46391 0.11882 0.13063 1.17439 0.81378 0.72216 0.59591 0.87694 0.89269 0.78178 -0.03639 0.03469 -0.12099 1.17447 0.81395 0.74103 0.57731 0.89685 0.76253 0.87904 0.07717 0.04258 0.22609 1.17426 0.81416 0.71903 0.66364 0.87991 0.88607 0.90611 0.08891 0.14288 0.24252 1.17426 0.81415 0.72303 0.63484 0.86016 0.89926 0.91490 0.11108 0.15481 0.16918 1.17426 0.81420 0.72055 0.63965 0.86317 0.89089 0.91503 0.08787 0.13468 0.16593 1.17427 0.81425 0.72341 0.61516 0.91168 0.85833 0.89708 0.17110 0.05213 0.17720 1.17438 0.81383 0.75191 0.40426 0.90684 0.92693 0.76374 -0.11211 -0.24642 0.21687 1.17433 0.81397 0.75091 0.52948 0.93147 0.93700 0.76938 0.02198 0.18343 0.25574 1.17434 0.81395 0.75094 0.56880 0.93127 0.95637 0.74804 0.01020 0.21611 0.23457 1.17425 0.81437 0.73048 0.71734 0.94484 0.83876 0.90287 0.23095 0.13877 0.19555 1.17437 0.81407 0.75240 0.53043 0.92844 0.93659 0.76116 0.04832 0.09266 0.24856 1.17438 0.81406 0.75336 0.52792 0.93073 0.93570 0.75656 0.03249 0.09083 0.24765 1.17438 0.81412 0.75491 0.52281 0.93953 0.92092 0.76303 0.14894 -0.03344 0.24356 0.51519 0.24059 0.51781 0.27966 0.51148 0.26056 0.51334 0.27137 0.50961 0.28423 0.51182 0.28093 0.51581 0.28918 0.51470 0.28638 0.51566 0.28290 0.50645 0.23790 0.49052 0.17353 0.52168 0.25411 0.50687 0.17377 0.51365 0.26198 0.51631 0.24685 0.51587 0.25252 0.52085 0.25240 0.52035 0.25237 0.52042 0.24970 0.6864 -1.3000 -0.9044 1.7260 -87.8944 -89.9745 -89.5239 0.3513 0.3255 -2.1469 1.2365 -0.8436 -0.3929 0.3513 0.3255 -2.1469 -39.8047 -11.2746 -15.7558 -13.1761 5.9185 7.4987 4.0603 6.9567 -10.0589 -2.4686 -2638.9477 -954.0403 -576.1694 -5.0867 -43.0681 -15.3656 -65.9927 -7.6166 -45.1422 -581.7769 -603.5080 -244.9233 -19.2812 -21.7386 -0.0755 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 0 186.14519999999993 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804856 0.000000 2.533902 1.507956 0.000000 1.487263 2.455876 1.575432 0.000000 3.867178 2.525437 1.559638 2.540736 0.000000 2.443946 3.100233 2.617683 1.543343 2.934523 0.000000 4.309149 3.120977 2.614388 2.981989 1.541846 2.509405 0.000000 3.847304 3.739972 3.072033 2.580835 2.529948 1.540896 1.541064 0.000000 3.148591 2.516358 1.561083 2.599566 2.556423 3.982953 3.963878 4.448800 0.000000 4.566472 3.394229 2.603028 3.884769 2.934856 5.125620 4.467352 5.267973 1.423440 0.000000 2.938741 3.331070 2.603355 2.996196 3.854348 4.533247 5.140887 5.323586 1.425518 2.432560 0.000000 4.262624 1.478838 2.557550 3.842909 3.002872 4.374325 3.620502 4.671241 3.174835 3.473427 4.171358 0.000000 5.507297 4.609559 3.909760 5.040133 4.329762 6.396245 5.868545 6.612335 2.476084 1.413846 2.816849 4.600186 0.000000 4.252084 4.562879 3.906414 4.386688 4.994981 5.927550 6.392519 6.651768 2.472469 2.810297 1.412006 5.149048 2.433604 0.000000 5.390397 5.100909 4.431612 5.253551 5.200092 6.745283 6.712177 7.220666 2.872393 2.451634 2.455549 5.339131 1.411772 1.413911 0.000000 2.060511 3.402660 2.191575 1.105549 2.895319 2.190590 3.489044 2.926852 2.709543 3.907957 2.914163 4.701068 4.917410 4.164043 5.032210 0.000000 4.695170 2.770499 2.194581 3.507997 1.104624 3.950024 2.171414 3.484182 2.812184 2.697690 4.228676 2.666945 4.048902 5.193371 5.134307 3.895564 0.000000 4.228578 3.459485 2.167532 2.823175 1.108616 3.326092 2.172838 2.775892 2.696289 2.927082 3.886443 4.003679 4.182337 4.896131 5.030859 2.737164 1.769933 0.000000 2.651559 4.066089 3.547956 2.158250 3.938432 1.106458 3.488942 2.201014 4.744040 5.964329 5.049233 5.411616 7.151244 6.402662 7.349158 2.460175 4.994528 4.147362 0.000000 2.628082 2.799287 2.897150 2.157419 3.331685 1.110262 2.751346 2.161076 4.362647 5.498413 4.928273 3.991992 6.794948 6.339460 7.163488 3.080652 4.173314 4.001494 1.792166 0.000000 4.425235 2.810039 2.881830 3.346417 2.181148 2.761290 1.107448 2.173364 4.329757 4.866841 5.483448 3.123232 6.277656 6.764676 7.114568 4.110894 2.519697 3.091101 3.784927 2.537641 0.000000 5.381398 4.100236 3.553424 4.000879 2.175293 3.484997 1.107296 2.193788 4.729675 4.976222 5.988105 4.345649 6.333218 7.151879 7.312419 4.349671 2.469708 2.499817 4.357162 3.766526 1.785615 0.000000 4.224785 4.451441 3.453419 2.877025 2.794844 2.187236 2.181394 1.109499 4.570229 5.307435 5.383448 5.399824 6.561958 6.617292 7.143349 2.789290 3.783225 2.580451 2.532715 3.088152 3.091930 2.520015 0.000000 4.622960 4.523926 4.085031 3.528823 3.501925 2.181713 2.196872 1.106548 5.520200 6.327978 6.378657 5.372423 7.690166 7.727317 8.316547 3.916440 4.340238 3.792967 2.542071 2.483116 2.516110 2.550126 1.780835 0.000000 2.447161 1.031100 2.067258 2.666643 3.403319 3.517382 4.063173 4.459875 2.643274 3.675318 3.009411 2.074561 4.684791 4.183291 4.904417 3.574981 3.687254 4.209539 4.309429 3.179861 3.768427 5.082147 5.128297 5.239207 0.000000 0.991382 2.682663 2.896401 2.014555 4.160512 2.441429 4.351181 3.916011 3.765628 5.135721 3.701552 4.101397 6.149388 5.011704 6.108514 2.851119 4.930431 4.719529 2.681126 2.197922 4.231680 5.453950 4.514673 4.523379 2.284811 0.000000 5.150179 3.530605 2.819066 4.243832 2.586621 5.239015 4.043674 5.090300 2.191432 1.094468 3.436388 3.313650 2.156454 3.904153 3.427675 4.351433 2.003051 2.633630 6.174247 5.572755 4.438078 4.357634 5.157507 6.085856 4.066433 5.615673 0.000000 2.126796 3.384295 2.793828 2.636209 4.209589 4.126737 5.265594 5.176439 2.178281 3.426623 1.093640 4.497068 3.910386 2.172136 3.441788 2.601344 4.777308 4.309691 4.464865 4.489660 5.552462 6.216432 5.288189 6.162290 2.884699 2.939752 4.348795 0.000000 4.697285 2.107045 3.471995 4.556707 4.046552 4.982521 4.468410 5.425107 4.065676 4.419905 4.850221 1.104683 5.412921 5.772502 6.026536 5.504066 3.743400 5.074630 5.958287 4.390719 3.778264 5.207776 6.256662 6.007377 2.335957 4.344258 4.333244 5.053603 0.000000 4.736612 2.187980 2.847190 4.314946 3.275574 5.108636 4.240124 5.357642 2.897873 2.805705 3.891707 1.114287 3.744881 4.617061 4.565662 4.997929 2.719012 4.093195 6.132888 4.892908 3.949913 4.859660 5.929544 6.167138 2.575091 4.758054 2.663287 4.455270 1.795147 0.000000 4.880801 2.133251 2.921671 4.188333 2.782454 4.423720 3.095950 4.370089 3.763322 3.896807 4.948872 1.104547 5.120741 5.961344 6.044479 5.022589 2.273874 3.829541 5.514998 4.047917 2.496800 3.621540 5.128018 4.956443 2.980151 4.697943 3.435903 5.304072 1.777530 1.797130 0.000000 6.558753 5.422865 4.776330 6.001054 4.943948 7.281063 6.457555 7.338618 3.461282 2.174629 3.913199 5.179152 1.096418 3.431756 2.178952 5.875080 4.471317 4.755086 8.081008 7.671787 6.868593 6.773826 7.258864 8.392713 5.585396 7.171378 2.468283 5.006755 5.978718 4.219695 5.573514 0.000000 4.601941 5.354425 4.773721 5.004400 5.961417 6.537647 7.293964 7.404543 3.458206 3.906712 2.171514 6.033238 3.430410 1.096477 2.179221 4.725086 6.236517 5.847828 6.872528 6.944010 7.652075 8.100945 7.350314 8.456124 4.825252 5.366193 5.000588 2.491310 6.553820 5.553471 6.908030 4.343409 0.000000 6.380180 6.155300 5.527411 6.316359 6.262010 7.819817 7.784330 8.295869 3.968350 3.446954 3.450004 6.316627 2.182907 2.185626 1.095959 6.043439 6.144393 6.044445 8.388682 8.245097 8.193274 8.347729 8.177044 9.395181 5.909549 7.105670 4.330287 4.347596 6.945318 5.473373 7.030972 2.517995 2.518759 0.000000 1.0119882 0.4259577 0.3802830 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7833 LenP2D= 26451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.574430545719 -635.668438571703 -0.094008025984 -635.870516126352 -0.202077554649 -635.873166990784 -0.002650864432 -635.876985243344 -0.003818252560 -635.877122772895 -0.000137529551 -635.877139109277 -0.000016336382 -635.877142788597 -0.000003679319 -635.877084630671 0.000058157926 -635.877085059896 -0.000000429225 -635.877085042929 0.000000016967 -635.877085079490 -0.000000036561 -635.877085080019 -0.000000000528 -635.877085080220 -0.000000000201 -635.877085080232 -0.000000000012 -635.877085080223 0.000000000009 -635.877085080 16 6.330345434418e+02 -3.584566788697e+03 1.263262531635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70034047e-01 -5.11457742e-01 -3.55810095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 6 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 -0.011097600 0.025141876 -0.005935255 -0.000378716 -0.008546800 -0.005217594 0.001021768 0.003501099 0.011535989 0.001311104 -0.005404140 0.004540819 0.000303821 -0.005353468 -0.004184413 0.003541376 0.001660888 0.003278287 0.003966165 -0.005513969 -0.001528307 0.009576911 -0.001779475 0.000182412 0.012505624 -0.001401775 -0.000114201 0.000895067 -0.008802940 -0.000972273 -0.001002105 0.017783179 -0.000226498 0.009833669 0.004261257 -0.002180070 -0.004895398 -0.007926797 0.000108718 -0.004152843 0.006484154 0.000163816 -0.011182919 -0.000491192 0.001340218 0.004227826 -0.006194998 -0.002454520 0.001758688 0.001241183 0.001093660 -0.000109230 0.001634652 -0.001014096 -0.002368189 0.001043934 0.001198960 -0.002653995 -0.002176725 0.000024658 -0.000100551 0.001362389 0.000878777 -0.000278081 -0.001512100 0.001233220 -0.002136052 -0.000329364 0.001361772 0.001002334 0.000103103 -0.000173902 0.000074493 0.001709317 0.000867011 0.007431765 -0.001757412 -0.006842197 -0.000159232 -0.002388541 0.001299916 0.000138640 -0.003760005 0.000673759 0.000032297 0.000266162 -0.001512435 -0.006678175 -0.001514859 0.001426161 0.000600415 -0.000795301 -0.000381133 -0.002685459 -0.004806047 0.000360763 -0.002455220 0.004453066 0.000346578 -0.005888196 -0.000190352 0.000821399 0.025141876 0.005080886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.883521567323 -635.883545466551 -0.000023899228 -635.883545316395 0.000000150156 -635.883545684494 -0.000000368099 -635.883545716227 -0.000000031733 -635.883545723682 -0.000000007455 -635.883545723927 -0.000000000245 -635.883545723908 0.000000000019 -635.883545723924 -0.000000000016 -635.883545724 9 6.325135402044e+02 -3.561551988303e+03 1.252078103378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.756482 -13.981946 -9.944685 -9.939050 -9.908509 -9.904035 -9.898153 -9.897122 -9.895650 -9.895548 -9.892379 -9.891368 -9.890288 -9.888487 -9.887268 -0.924564 -0.821922 -0.763260 -0.738701 -0.687053 -0.666775 -0.659597 -0.642608 -0.599858 -0.558887 -0.548975 -0.525409 -0.515129 -0.491389 -0.461130 -0.448329 -0.419786 -0.413580 -0.404832 -0.391863 -0.387341 -0.380753 -0.373611 -0.367360 -0.355579 -0.348117 -0.343000 -0.330947 -0.317665 -0.311312 -0.304175 -0.302690 -0.298992 -0.284135 -0.279487 -0.271067 -0.255940 -0.224479 -0.216373 -0.208513 -0.169352 -0.030628 -0.028828 0.042558 0.072838 0.085824 0.093015 0.097786 0.104683 0.114883 0.118215 0.125553 0.135728 0.136601 0.137989 0.143872 0.148716 0.155511 0.162541 0.166333 0.174346 0.180006 0.183236 0.188557 0.193671 0.195702 0.206233 0.217087 0.220492 0.231069 0.237608 0.238406 0.248770 0.256909 0.263723 0.274480 0.277351 0.294458 0.298951 0.311069 0.320579 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3.324139 1.886346 2.113044 2.024351 2.121219 2.080533 2.766164 2.307065 2.123185 2.453538 2.548882 2.619169 2.730853 2.917008 2.967503 2.803232 2.842521 2.987107 2.938658 3.028597 2.945053 3.046192 2.947868 2.889526 2.934207 2.752532 2.873825 2.823650 2.694769 2.623653 2.701979 2.581632 2.712810 2.653756 2.712248 2.760040 2.693960 2.729279 3.064833 2.909392 2.802072 3.077103 2.891276 3.015493 3.146579 3.798982 4.874593 57.410093 57.416237 57.400649 57.407157 57.406843 57.411035 57.402275 57.393117 57.378155 57.390354 57.396321 57.392609 57.381193 80.070441 105.847241 6.325135402044D+02 PT2534.100S Tue Nov 7 20:43:25 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 O N C 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 -0.461390 -0.389165 0.265029 -0.191010 -0.517493 -0.455687 -0.406213 -0.394611 0.399770 -0.367701 -0.404598 -0.688174 -0.287008 -0.263686 -0.248768 0.244222 0.202523 0.227962 0.215291 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85947 0.94265 0.92548 1.21933 1.12457 1.09180 0.45053 0.41358 0.31183 1.15940 0.83089 0.82811 0.82547 1.20524 0.92875 0.89092 0.47774 0.11404 0.13210 1.17443 0.81380 0.72269 0.60843 0.86721 0.88795 0.77821 -0.04234 0.01438 -0.10227 1.17450 0.81394 0.73973 0.59579 0.89416 0.75716 0.87108 0.07749 0.04181 0.23128 1.17427 0.81416 0.71928 0.66796 0.87471 0.88472 0.90820 0.08940 0.14248 0.23067 1.17428 0.81416 0.72282 0.64132 0.85488 0.89786 0.91352 0.10677 0.16157 0.16806 1.17428 0.81421 0.72047 0.64397 0.85844 0.88817 0.91457 0.08836 0.13144 0.16800 1.17429 0.81426 0.72322 0.62373 0.91039 0.85233 0.89494 0.16745 0.05258 0.17423 1.17444 0.81387 0.75080 0.44394 0.89602 0.91485 0.75642 -0.11277 -0.23976 0.21455 1.17437 0.81400 0.75029 0.55208 0.92220 0.93031 0.76445 0.02414 0.18430 0.26314 1.17438 0.81399 0.75143 0.58108 0.92365 0.94714 0.74585 0.01074 0.20699 0.24188 1.17426 0.81440 0.73039 0.71432 0.93979 0.84544 0.89607 0.23223 0.14212 0.18726 1.17441 0.81410 0.75257 0.53844 0.91953 0.92970 0.75711 0.04085 0.08697 0.25275 1.17441 0.81410 0.75321 0.53789 0.92189 0.92904 0.75357 0.02802 0.08692 0.25135 1.17442 0.81415 0.75456 0.53620 0.93398 0.91193 0.75827 0.14358 -0.02660 0.24712 0.51794 0.24110 0.51823 0.27492 0.51194 0.26774 0.51307 0.26929 0.50994 0.29159 0.51222 0.28016 0.51461 0.29132 0.51342 0.29160 0.51488 0.28308 0.50371 0.23258 0.48655 0.17439 0.51969 0.25654 0.50991 0.18186 0.51269 0.26708 0.51132 0.25943 0.51514 0.25784 0.51699 0.26169 0.51662 0.26123 0.51635 0.25771 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 O N C 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 -0.471579 -0.392653 0.277520 -0.196954 -0.505860 -0.455248 -0.401925 -0.387436 0.387650 -0.379282 -0.397118 -0.676294 -0.266437 -0.250398 -0.247597 0.240959 0.206856 0.220318 0.217644 0.198465 0.207615 0.194064 0.194978 0.202034 0.263710 0.339061 0.223774 0.308225 0.220224 0.229255 0.227028 0.221317 0.222144 0.225943 0.00000 4.05503954e-01 -5.18651178e-01 -2.67524140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0307 -1.3183 -0.6800 1.8063 -86.4802 -90.2305 -89.9286 0.8679 0.1511 -1.9551 2.3995 -1.3508 -1.0488 0.8679 0.1511 -1.9551 -36.7214 -12.1502 -17.0703 -11.1012 7.7573 6.5604 6.5715 6.7259 -7.9231 -2.3956 -2704.1628 -969.3886 -584.2763 -4.3400 -37.7963 -13.0797 -57.0342 -2.4240 -38.5214 -591.6231 -621.8558 -250.1668 -21.3391 -21.5523 0.8494 0 -635.8835457 5.586E-9 2.598E-5 1.7840049,-1.0042528,-0.7797521,0.6452351,0.112323,-1.4535898 C01 [X(C13H19N1O1)] 0.405504 -0.5186512 -0.2675241 @ 0.000030014 -0.000139595 0.000017544 -0.000050937 -0.000027076 0.000003826 0.000000624 -0.000014804 -0.000030232 -0.000028992 0.000097265 -0.000045286 -0.000018543 0.000019041 -0.000000763 -0.000001383 -0.000003606 -0.000002042 0.000006610 -0.000018813 -0.000020283 -0.000014907 0.000006572 0.000020735 0.000021506 0.000078405 0.000006540 -0.000043653 -0.000010813 -0.000017132 0.000044533 -0.000050739 0.000019947 0.000032108 0.000051776 0.000039537 0.000025364 -0.000001364 -0.000001748 -0.000020229 -0.000014371 0.000003531 0.000002023 0.000029460 0.000003452 0.000024898 -0.000005026 0.000025171 0.000009097 -0.000002899 -0.000006334 0.000002322 -0.000009659 -0.000003988 0.000014524 -0.000014750 0.000004223 0.000002360 -0.000002790 -0.000010496 0.000003985 -0.000004759 0.000002458 -0.000001476 -0.000000754 -0.000003319 0.000000263 -0.000013169 -0.000014301 -0.000000408 -0.000009405 -0.000006441 0.000018472 -0.000007398 0.000028330 -0.000004096 0.000032514 0.000016984 -0.000006547 0.000010973 -0.000010252 -0.000027807 0.000005498 -0.000012177 -0.000004841 0.000007351 -0.000001969 -0.000009694 -0.000005183 -0.000015443 -0.000018638 -0.000000204 -0.000000373 -0.000002063 0.000010997 -0.000003746 0.000007731 0.000001882 0.000013550 0.000007783 0.000005442 0.000000498 186.14519999999993 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000202393 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1782.inp" -scrdir="/scratch/" chk=000202393-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202393 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 16 14 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 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 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| 0.000315 0.000094 0.042689 0.012627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.267091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.0767983054 188 436 188 56 56 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 34 34 34 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 0 186.14519999999993 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804856 0.000000 2.533901 1.507956 0.000000 1.487262 2.455876 1.575432 0.000000 3.867178 2.525437 1.559638 2.540736 0.000000 2.443945 3.100234 2.617683 1.543342 2.934523 0.000000 4.309148 3.120978 2.614388 2.981989 1.541846 2.509405 0.000000 3.847303 3.739972 3.072033 2.580835 2.529948 1.540896 1.541064 0.000000 3.148591 2.516358 1.561083 2.599567 2.556424 3.982953 3.963879 4.448801 0.000000 4.566471 3.394229 2.603028 3.884770 2.934857 5.125621 4.467353 5.267973 1.423440 0.000000 2.938742 3.331070 2.603356 2.996197 3.854349 4.533248 5.140888 5.323586 1.425519 2.432560 0.000000 4.262624 1.478838 2.557550 3.842910 3.002872 4.374325 3.620502 4.671242 3.174835 3.473427 4.171358 0.000000 5.507297 4.609558 3.909760 5.040133 4.329762 6.396245 5.868545 6.612335 2.476084 1.413845 2.816850 4.600186 0.000000 4.252084 4.562879 3.906414 4.386688 4.994981 5.927550 6.392519 6.651769 2.472469 2.810296 1.412005 5.149048 2.433604 0.000000 5.390398 5.100909 4.431613 5.253552 5.200093 6.745283 6.712178 7.220666 2.872394 2.451633 2.455549 5.339131 1.411772 1.413912 0.000000 2.060510 3.402660 2.191575 1.105549 2.895319 2.190590 3.489044 2.926852 2.709543 3.907957 2.914164 4.701068 4.917409 4.164043 5.032211 0.000000 4.695170 2.770499 2.194581 3.507998 1.104624 3.950025 2.171415 3.484183 2.812183 2.697690 4.228676 2.666944 4.048902 5.193371 5.134307 3.895563 0.000000 4.228578 3.459484 2.167532 2.823176 1.108616 3.326093 2.172838 2.775892 2.696289 2.927083 3.886444 4.003679 4.182337 4.896131 5.030859 2.737164 1.769933 0.000000 2.651559 4.066090 3.547956 2.158249 3.938432 1.106458 3.488942 2.201014 4.744040 5.964329 5.049233 5.411616 7.151243 6.402662 7.349159 2.460175 4.994528 4.147362 0.000000 2.628081 2.799288 2.897150 2.157418 3.331684 1.110261 2.751346 2.161076 4.362647 5.498413 4.928273 3.991993 6.794948 6.339460 7.163488 3.080652 4.173314 4.001494 1.792166 0.000000 4.425234 2.810040 2.881829 3.346417 2.181147 2.761290 1.107448 2.173364 4.329757 4.866841 5.483449 3.123232 6.277656 6.764676 7.114568 4.110894 2.519697 3.091100 3.784927 2.537642 0.000000 5.381398 4.100236 3.553424 4.000879 2.175293 3.484997 1.107296 2.193788 4.729675 4.976223 5.988106 4.345650 6.333218 7.151879 7.312420 4.349671 2.469708 2.499817 4.357162 3.766526 1.785615 0.000000 4.224784 4.451441 3.453420 2.877025 2.794845 2.187236 2.181394 1.109499 4.570230 5.307436 5.383449 5.399824 6.561958 6.617293 7.143350 2.789290 3.783226 2.580451 2.532714 3.088152 3.091930 2.520015 0.000000 4.622959 4.523926 4.085031 3.528823 3.501925 2.181713 2.196871 1.106548 5.520200 6.327978 6.378657 5.372423 7.690166 7.727317 8.316547 3.916440 4.340238 3.792966 2.542071 2.483116 2.516111 2.550125 1.780835 0.000000 2.447161 1.031100 2.067257 2.666643 3.403319 3.517382 4.063173 4.459875 2.643274 3.675318 3.009411 2.074561 4.684791 4.183291 4.904417 3.574981 3.687254 4.209539 4.309429 3.179861 3.768427 5.082147 5.128298 5.239207 0.000000 0.991383 2.682663 2.896401 2.014555 4.160512 2.441429 4.351181 3.916011 3.765629 5.135720 3.701552 4.101397 6.149388 5.011705 6.108515 2.851120 4.930431 4.719529 2.681126 2.197921 4.231679 5.453950 4.514673 4.523379 2.284811 0.000000 5.150179 3.530605 2.819066 4.243833 2.586621 5.239015 4.043675 5.090300 2.191432 1.094469 3.436389 3.313650 2.156455 3.904153 3.427675 4.351433 2.003051 2.633630 6.174247 5.572755 4.438078 4.357634 5.157507 6.085855 4.066433 5.615673 0.000000 2.126796 3.384295 2.793828 2.636209 4.209589 4.126737 5.265594 5.176439 2.178281 3.426622 1.093640 4.497068 3.910386 2.172137 3.441788 2.601344 4.777307 4.309691 4.464865 4.489659 5.552461 6.216431 5.288189 6.162289 2.884699 2.939752 4.348795 0.000000 4.697285 2.107044 3.471994 4.556706 4.046551 4.982521 4.468410 5.425107 4.065675 4.419905 4.850220 1.104683 5.412921 5.772501 6.026536 5.504065 3.743399 5.074629 5.958287 4.390719 3.778264 5.207776 6.256662 6.007377 2.335956 4.344257 4.333244 5.053602 0.000000 4.736612 2.187979 2.847190 4.314946 3.275574 5.108636 4.240124 5.357642 2.897873 2.805705 3.891707 1.114286 3.744882 4.617062 4.565662 4.997929 2.719012 4.093195 6.132888 4.892908 3.949913 4.859660 5.929545 6.167137 2.575091 4.758053 2.663288 4.455270 1.795146 0.000000 4.880800 2.133250 2.921670 4.188333 2.782453 4.423719 3.095949 4.370089 3.763322 3.896807 4.948872 1.104547 5.120741 5.961344 6.044479 5.022588 2.273873 3.829540 5.514997 4.047917 2.496799 3.621540 5.128018 4.956442 2.980151 4.697942 3.435903 5.304071 1.777530 1.797130 0.000000 6.558752 5.422864 4.776330 6.001054 4.943948 7.281062 6.457555 7.338617 3.461281 2.174628 3.913199 5.179152 1.096418 3.431756 2.178952 5.875079 4.471317 4.755085 8.081008 7.671786 6.868593 6.773825 7.258864 8.392712 5.585396 7.171378 2.468283 5.006755 5.978718 4.219695 5.573514 0.000000 4.601941 5.354424 4.773721 5.004400 5.961417 6.537647 7.293964 7.404543 3.458206 3.906712 2.171514 6.033238 3.430410 1.096477 2.179221 4.725086 6.236516 5.847828 6.872528 6.944009 7.652075 8.100945 7.350315 8.456123 4.825252 5.366193 5.000588 2.491311 6.553819 5.553471 6.908029 4.343409 0.000000 6.380180 6.155299 5.527411 6.316359 6.262010 7.819816 7.784330 8.295869 3.968350 3.446953 3.450003 6.316626 2.182907 2.185626 1.095958 6.043439 6.144392 6.044445 8.388682 8.245097 8.193273 8.347729 8.177044 9.395181 5.909548 7.105670 4.330287 4.347595 6.945317 5.473372 7.030971 2.517995 2.518758 0.000000 C13H19NO 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 0 186.14519999999993 AuxInfo=1/0/N:12,15,13,14,8,7,10,11,6,5,9,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3/rA:34ONCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s2;s10;s11;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0119882 0.4259577 0.3802830 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= 8256 NPrTT= 41413 LenC2= 7833 LenP2D= 26451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.593998677235 -635.681509723230 -0.087511045995 -635.875195341859 -0.193685618629 -635.878529452282 -0.003334110423 -635.883221526984 -0.004692074702 -635.883415847134 -0.000194320151 -635.883439668818 -0.000023821684 -635.883444016185 -0.000004347367 -635.883558909987 -0.000114893802 -635.883559098833 -0.000000188846 -635.883559189753 -0.000000090920 -635.883559319958 -0.000000130205 -635.883559328285 -0.000000008327 -635.883559328720 -0.000000000435 -635.883559328750 -0.000000000030 -635.883559328770 -0.000000000020 -635.883559329 16 6.325135115342e+02 -3.561552318257e+03 1.252078449089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209716. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 2.58D+02 7.48D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 5.29D+01 1.51D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.06D-01 5.79D-02. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 3.99D-05 8.13D-04. 53 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 9.05D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 5.66D-13 5.17D-08. 2 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 4.83D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.717 3.289 140.984 -6.665 5.949 109.406 295.002 6.263 270.194 -23.021 22.285 184.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2086.699S Tue Nov 7 20:52:16 2017 -18.75648 -13.98195 -9.94467 -9.93904 -9.90851 -9.90403 -9.89815 -9.89712 -9.89565 -9.89555 -9.89237 -9.89137 -9.89029 -9.88848 -9.88726 -0.92456 -0.82192 -0.76326 -0.73869 -0.68705 -0.66677 -0.65959 -0.64260 -0.59986 -0.55888 -0.54897 -0.52541 -0.51513 -0.49139 -0.46113 -0.44833 -0.41978 -0.41358 -0.40483 -0.39186 -0.38734 -0.38075 -0.37361 -0.36736 -0.35558 -0.34812 -0.34299 -0.33094 -0.31766 -0.31131 -0.30417 -0.30269 -0.29899 -0.28413 -0.27949 -0.27106 -0.25594 -0.22447 -0.21637 -0.20851 -0.16935 -0.03062 -0.02883 0.04256 0.07284 0.08582 0.09302 0.09779 0.10469 0.11489 0.11822 0.12555 0.13573 0.13661 0.13799 0.14387 0.14872 0.15552 0.16253 0.16634 0.17435 0.18001 0.18324 0.18857 0.19367 0.19571 0.20624 0.21709 0.22049 0.23108 0.23762 0.23841 0.24877 0.25691 0.26373 0.27449 0.27736 0.29449 0.29899 0.31107 0.32057 0.32456 0.33163 0.34018 0.34316 0.35382 0.35925 0.37103 0.37422 0.38395 0.39271 0.39986 0.41530 0.42221 0.42671 0.43414 0.44133 0.44270 0.44763 0.46765 0.47574 0.48015 0.49450 0.50446 0.51159 0.52355 0.54559 0.56188 0.57782 0.59876 0.62250 0.63226 0.63813 0.65199 0.66089 0.68687 0.70235 0.72642 0.75381 0.76679 0.82980 0.84697 0.85561 0.87189 0.89777 0.91359 0.92513 0.94071 0.96061 0.96351 0.98678 0.99403 0.99516 1.01937 1.03220 1.06187 1.06853 1.07622 1.09472 1.10384 1.12937 1.14218 1.14765 1.15917 1.18178 1.18773 1.20277 1.22224 1.27564 1.28669 1.34430 1.38971 1.43874 1.44491 1.48346 1.51584 1.57946 1.75871 22.34017 22.51109 22.56394 22.56651 22.58108 22.60433 22.63596 22.66243 22.68585 22.69088 22.70509 22.74120 22.79362 31.55814 41.52717 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 O N C 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 -0.471565 -0.392595 0.277529 -0.196806 -0.505869 -0.455335 -0.401960 -0.387619 0.387686 -0.379333 -0.397221 -0.676307 -0.266455 -0.250417 -0.247590 0.240929 0.206860 0.220327 0.217674 0.198495 0.207642 0.194078 0.195045 0.202072 0.263724 0.339052 0.223784 0.308210 0.220225 0.229267 0.227044 0.221346 0.222152 0.225931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.132513 -0.128871 0.277529 0.044123 -0.078682 -0.039166 -0.000240 0.009498 0.387686 -0.155549 -0.089011 0.000230 -0.045109 -0.028266 -0.021659 0.00000 -3.90332206e-01 -5.66197878e-01 1.79281826e-01 1.82716541e+02 3.28933757e+00 1.40984100e+02 -6.66548068e+00 5.94881751e+00 1.09406105e+02 -9.9671 -5.6915 0.0004 0.0008 0.0009 14.7747 20.6407 72.7364 82.2833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6254 72.6492 82.2527 122.2042 152.4311 179.2313 195.2441 247.0516 253.8914 285.4608 300.2878 304.2958 351.2875 360.3918 398.5746 401.4864 419.6005 428.3562 507.4269 544.7003 590.7994 601.8016 618.7055 663.5002 706.9349 753.7595 772.2250 812.1410 825.1450 857.3971 877.2590 897.4212 912.2003 927.4064 959.0262 972.4241 981.4055 990.4362 1000.3215 1007.7630 1035.5631 1045.7729 1071.5192 1081.8276 1092.6854 1103.7377 1117.4433 1124.7110 1162.4341 1168.1114 1173.2689 1199.1286 1201.2318 1213.6608 1242.4909 1274.5590 1280.9554 1319.6863 1333.3958 1337.3112 1346.3955 1352.7973 1358.8258 1359.6535 1373.0945 1431.2338 1434.7446 1445.0097 1451.2368 1462.8525 1463.9636 1472.1777 1481.3869 1485.8088 1500.5750 1582.3715 1607.6004 2909.4461 2965.7779 2971.6416 2982.9959 2986.6832 3025.9518 3027.1781 3034.5155 3041.3098 3048.0166 3053.8468 3074.6417 3117.5959 3127.7334 3146.2977 3157.0333 3164.7901 3417.7278 3547.5326 3.6365 2.8965 2.4181 2.9023 2.7854 2.8135 3.3548 1.4788 2.5170 3.2830 2.7815 3.3098 2.1683 1.5311 2.8180 2.8681 2.8517 3.7932 2.1639 3.1664 2.6506 3.1245 6.1931 4.6985 1.6668 1.8189 1.7767 1.5674 2.6451 1.2496 2.3455 2.4032 1.5295 1.4613 3.4086 2.1807 1.3871 4.9132 1.4528 2.0507 2.1668 1.8628 1.6629 2.1082 1.6127 1.5435 1.8361 1.7561 1.9259 2.7322 1.0701 1.5199 1.8025 1.4329 1.5457 1.3149 1.2899 1.3598 1.4512 1.3970 1.3864 1.4484 1.3185 1.5053 3.3110 1.9585 1.1734 1.2804 1.0969 1.0888 1.0894 1.0737 1.4038 1.3970 1.0450 5.7161 5.8369 1.0507 1.0639 1.0614 1.0602 1.0647 1.0814 1.0872 1.0976 1.0982 1.0971 1.1014 1.0998 1.0844 1.0891 1.0929 1.0949 1.0988 1.0733 1.0656 0.0007 0.0090 0.0096 0.0255 0.0381 0.0533 0.0753 0.0532 0.0956 0.1576 0.1478 0.1806 0.1576 0.1172 0.2638 0.2724 0.2958 0.4101 0.3283 0.5535 0.5451 0.6667 1.3968 1.2187 0.4908 0.6089 0.6242 0.6091 1.0611 0.5412 1.0635 1.1403 0.7499 0.7405 1.8471 1.2149 0.7872 2.8396 0.8565 1.2271 1.3690 1.2003 1.1249 1.4537 1.1345 1.1079 1.3508 1.3088 1.5333 2.1965 0.8679 1.2876 1.5325 1.2436 1.4059 1.2585 1.2470 1.3953 1.5202 1.4720 1.4807 1.5618 1.4344 1.6396 3.6780 2.3638 1.4232 1.5752 1.3611 1.3727 1.3756 1.3710 1.8151 1.8171 1.3864 8.4328 8.8877 5.2402 5.5137 5.5221 5.5582 5.5956 5.8339 5.8701 5.9549 5.9849 6.0052 6.0519 6.1255 6.2097 6.2772 6.3743 6.4296 6.4841 7.3869 7.9014 0.0940 8.7068 16.5519 11.2477 3.6697 0.8501 6.8551 5.9626 31.3911 9.2207 0.9532 0.3257 2.7731 122.4200 4.7114 0.0847 18.3464 1.2716 4.7446 24.0101 8.2761 11.5785 0.4197 15.5303 57.7832 48.7026 25.7701 30.6710 26.6612 0.6763 12.8983 15.6696 6.2223 8.1460 43.5899 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