Gaussian 09 GINC-KIMIK2033 CBGUSER 000101413 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.2461219999998 0 1 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28201.inp" -scrdir="/scratch/" chk=000101413.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101413 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 32 32 31 31 14 14 14 14 14 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 1 31.9720718 31.9720718 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 1 1 2 2 2 2 2 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 23 24 18 25 26 14 27 28 29 30 16 31 32 33 34 35 36 37 38 20 39 40 41 42 22 43 44 45 46 1.9634 1.9633 1.6601 1.6699 1.67 1.6602 1.67 1.6699 1.466 1.466 1.4573 1.4572 1.4573 1.4573 1.466 1.4659 1.4573 1.4571 1.4573 1.4572 1.5278 1.0974 1.0942 1.5278 1.0924 1.0971 1.5008 1.0829 1.0786 1.0787 1.0831 1.5007 1.0837 1.0775 1.0795 1.0824 1.0971 1.0924 1.0941 1.0973 1.5007 1.0775 1.0837 1.0822 1.0795 1.5008 1.0786 1.0829 1.0831 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 1 5 5 6 2 2 2 8 8 9 3 3 11 3 3 3 3 4 4 17 4 4 4 4 5 5 5 17 17 23 5 5 5 18 18 25 6 6 14 14 27 6 6 13 13 29 7 7 16 16 31 7 7 15 15 33 8 8 8 11 11 35 8 8 8 12 12 37 9 9 20 20 39 9 9 19 19 41 10 10 22 22 43 10 10 21 21 45 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 13 14 15 16 17 18 18 19 20 21 22 17 23 24 23 24 24 18 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 39 40 39 40 40 41 42 41 42 42 43 44 43 44 44 45 46 45 46 46 115.1454 114.6535 114.6702 103.7602 103.7823 103.3404 115.1391 114.6616 114.6755 103.7513 103.7773 103.3461 116.6479 116.6632 109.9509 116.5799 116.4162 116.5785 116.4157 116.6359 116.648 109.957 116.5726 116.4156 116.5803 116.4207 112.1173 110.2969 110.6024 109.6706 107.0685 106.9033 112.1133 110.9167 110.4101 106.2722 109.7851 107.1481 115.2692 120.2716 117.6577 119.2558 114.4192 120.3451 115.3177 119.4021 117.5359 114.3299 115.1009 121.3445 117.449 119.6966 113.7365 119.5312 115.412 118.8459 117.7929 114.9404 112.1178 110.4193 110.8978 109.7621 106.3127 107.1356 112.1278 110.6234 110.2878 107.0338 109.6824 106.9029 121.353 115.1037 119.7033 117.4453 113.7308 115.414 119.5361 117.7996 118.8441 114.9318 120.2652 115.2753 119.246 117.6565 114.4285 115.3206 120.352 117.5449 119.3934 114.3228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 3 3 3 12 12 12 3 3 3 11 11 11 3 3 3 3 3 3 3 3 4 4 4 18 18 18 4 4 4 17 17 17 4 4 4 4 4 4 4 4 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 27 27 28 28 31 31 32 32 39 39 40 40 43 43 44 44 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 21 21 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 11 12 11 12 11 12 13 14 13 14 13 14 15 16 15 16 15 16 17 18 17 18 17 18 19 20 19 20 19 20 21 22 21 22 21 22 17 23 24 17 23 24 18 25 26 18 25 26 27 28 29 30 31 32 33 34 11 35 36 11 35 36 12 37 38 12 37 38 39 40 41 42 43 44 45 46 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 29 30 29 30 33 34 33 34 41 42 41 42 45 46 45 46 -66.1539 66.6252 167.7342 -59.4867 59.9961 -167.2248 35.7562 -34.4957 162.1793 91.9274 -89.7527 -160.0046 24.7449 -45.5027 -101.7056 -171.9532 150.243 79.9954 -66.1494 66.6083 167.7392 -59.5032 59.9996 -167.2427 -24.7241 45.5255 101.6895 171.9391 -150.2489 -79.9994 -35.7698 34.4869 -162.2119 -91.9551 89.7461 160.0029 -169.6833 67.7885 -50.2601 54.5679 -67.9603 173.991 169.7032 51.0776 -67.5425 -54.5554 -173.181 68.1989 144.329 0.7329 -0.6221 -144.2385 144.5006 0.8138 -0.2992 -143.9758 -169.736 67.5296 -51.069 54.5441 -68.1903 173.2111 169.7464 50.3461 -67.7094 -54.5396 -173.9399 68.0046 -0.8113 -144.5052 143.9731 0.3024 -0.7147 -144.329 144.2283 0.6102 -55.7568 67.349 -177.0977 67.1261 -169.7682 -54.2149 -177.231 -54.1253 61.428 55.7386 177.2221 -67.1483 177.0737 -61.4428 54.1868 -67.3687 54.1148 169.7443 -145.9225 -0.1191 0.0267 145.8301 -146.7796 -0.2155 -1.8528 144.7113 -144.7058 1.8489 0.2143 146.769 -145.8353 -0.0463 0.1143 145.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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 46 46 46 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= 19306 NPrTT= 92336 LenC2= 16074 LenP2D= 47180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.26D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00424 0.00695 0.00942 0.01004 0.01334 0.01531 0.02108 0.02443 0.02445 0.02448 0.02481 0.02484 0.02492 0.02546 0.02995 0.03618 0.03652 0.03655 0.03664 0.03670 0.03695 0.03855 0.03932 0.04072 0.04176 0.04361 0.04375 0.04420 0.04652 0.04790 0.04982 0.05167 0.05355 0.05383 0.05461 0.05796 0.06198 0.06319 0.08200 0.08310 0.08496 0.08671 0.09015 0.09024 0.09055 0.09189 0.09268 0.09615 0.10159 0.11044 0.11325 0.11519 0.11970 0.12271 0.12298 0.12299 0.12407 0.12408 0.12412 0.12609 0.13148 0.13290 0.13971 0.16001 0.16004 0.16095 0.16109 0.16235 0.16579 0.16975 0.17420 0.17440 0.17447 0.17519 0.17882 0.18044 0.19011 0.20304 0.23018 0.24035 0.24993 0.26945 0.27948 0.28064 0.28204 0.28363 0.29768 0.30843 0.32036 0.33458 0.33519 0.33679 0.33752 0.33983 0.34005 0.34007 0.34044 0.34140 0.34306 0.34341 0.34468 0.34539 0.34743 0.35552 0.35573 0.35620 0.35636 0.35649 0.35683 0.35718 0.35879 0.36012 0.36053 0.36074 0.36104 0.36118 0.36146 0.36163 0.36170 0.36300 0.36327 0.36574 0.36692 0.37429 0.38926 0.39160 0.39760 0.39793 0.41191 0.44734 0.46978 RFO step: Lambda=-1.30030174D-06. 1 2 3 0.00196885 0.00000298 0.00000000 0.00003461 0.00003460 0.00003460 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.97372 3.97358 3.24975 3.40208 3.40418 3.24990 3.40527 3.40151 2.80167 2.78693 2.86628 2.86387 2.86734 2.86902 2.78688 2.80181 2.86779 2.86938 2.86633 2.86383 2.91897 2.09730 2.08338 2.91893 2.08884 2.09723 2.86663 2.06704 2.07527 2.07593 2.06691 2.86541 2.06678 2.07545 2.07590 2.06701 2.09734 2.08883 2.08338 2.09746 2.86523 2.07545 2.06679 2.06704 2.07590 2.86651 2.07533 2.06701 2.06692 2.07593 2.00336 2.04523 2.04657 1.80403 1.81289 1.70995 2.00327 2.04595 2.04556 1.81536 1.80170 1.71026 2.11595 2.15604 2.01087 2.06339 2.04612 2.03915 2.05732 2.15601 2.11607 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3.25034 3.40293 3.40364 3.25045 3.40441 3.40237 2.80170 2.78675 2.86681 2.86417 2.86709 2.86856 2.78680 2.80177 2.86731 2.86888 2.86663 2.86423 2.91912 2.09726 2.08333 2.91902 2.08884 2.09728 2.86646 2.06703 2.07526 2.07592 2.06692 2.86542 2.06677 2.07547 2.07593 2.06703 2.09736 2.08883 2.08334 2.09740 2.86529 2.07547 2.06679 2.06705 2.07592 2.86648 2.07532 2.06701 2.06691 2.07591 2.00347 2.04543 2.04607 1.80341 1.81363 1.71004 2.00347 2.04539 2.04572 1.81578 1.80150 1.71027 2.11634 2.15558 2.01101 2.06214 2.04526 2.03965 2.05755 2.15544 2.11645 2.01126 2.03990 2.05697 2.06185 2.04452 1.91658 1.90593 1.90797 1.91117 1.92277 1.89923 1.92213 1.90185 1.91226 1.92744 1.90115 1.89883 1.99201 2.05567 2.10461 2.02945 2.02785 2.05250 1.98957 2.03550 2.09861 2.03010 1.98687 2.05469 2.09934 2.03634 2.02924 2.05400 1.99081 2.02991 2.10307 2.02971 1.92120 1.91340 1.90187 1.90073 1.92742 1.89907 1.91608 1.90775 1.90665 1.92255 1.91141 1.89922 2.05483 1.98670 2.03629 2.09922 2.02934 1.99074 2.05406 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2.61803 -2.61296 0.00548 0.00027 2.61871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000050 0.008826 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839712e-06 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 23 24 18 25 26 14 27 28 29 30 16 31 32 33 34 35 36 37 38 20 39 40 41 42 22 43 44 45 46 2.1028 2.1027 1.7197 1.8003 1.8014 1.7198 1.802 1.8 1.4826 1.4748 1.5168 1.5155 1.5173 1.5182 1.4748 1.4827 1.5176 1.5184 1.5168 1.5155 1.5447 1.1098 1.1025 1.5446 1.1054 1.1098 1.517 1.0938 1.0982 1.0985 1.0938 1.5163 1.0937 1.0983 1.0985 1.0938 1.1099 1.1054 1.1025 1.1099 1.5162 1.0983 1.0937 1.0938 1.0985 1.5169 1.0982 1.0938 1.0938 1.0985 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 1 1 1 5 5 6 2 2 2 8 8 9 3 3 11 3 3 3 3 4 4 17 4 4 4 4 5 5 5 17 17 23 5 5 5 18 18 25 6 6 14 14 27 6 6 13 13 29 7 7 16 16 31 7 7 15 15 33 8 8 8 11 11 35 8 8 8 12 12 37 9 9 20 20 39 9 9 19 19 41 10 10 22 22 43 10 10 21 21 45 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 21 21 22 22 22 22 22 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 13 14 15 16 17 18 18 19 20 21 22 17 23 24 23 24 24 18 25 26 25 26 26 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 39 40 39 40 40 41 42 41 42 42 43 44 43 44 44 45 46 45 46 46 114.7839 117.1833 117.2598 103.3635 103.8708 97.9729 114.7787 117.2245 117.2022 104.0123 103.23 97.9906 121.2349 123.5321 115.2142 118.2236 117.2341 116.8347 117.8757 123.5305 121.2417 115.2255 116.8374 117.829 118.1967 117.2023 109.828 109.1913 109.3209 109.5146 110.1731 108.7903 110.1488 108.96 109.5445 110.4541 108.9169 108.7942 114.1416 117.7789 120.5896 116.2775 116.1834 117.5923 114.0103 116.6045 120.2482 116.3251 113.8288 117.7246 120.2804 116.682 116.2664 117.6712 114.0439 116.3143 120.4964 116.307 110.073 109.6243 108.9597 108.9053 110.449 108.8093 109.7871 109.312 109.2392 110.1549 109.5371 108.7889 117.7281 113.8143 116.6815 120.2734 116.2754 114.0393 117.6788 120.499 116.3154 116.3003 117.7679 114.1604 116.2597 120.5718 116.2029 114.0219 117.6214 120.2384 116.6057 116.3084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 3 3 3 12 12 12 3 3 3 11 11 11 3 3 3 3 3 3 3 3 4 4 4 18 18 18 4 4 4 17 17 17 4 4 4 4 4 4 4 4 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 27 27 28 28 31 31 32 32 39 39 40 40 43 43 44 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 15 15 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 21 21 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 11 12 11 12 11 12 13 14 13 14 13 14 15 16 15 16 15 16 17 18 17 18 17 18 19 20 19 20 19 20 21 22 21 22 21 22 17 23 24 17 23 24 18 25 26 18 25 26 27 28 29 30 31 32 33 34 11 35 36 11 35 36 12 37 38 12 37 38 39 40 41 42 43 44 45 46 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 29 30 29 30 33 34 33 34 41 42 41 42 45 46 45 178.3035 -0.0435 49.4835 -128.8635 -52.3758 129.2772 38.4778 -30.3435 165.8048 96.9835 -87.8106 -156.6319 35.0336 -33.4026 -92.7708 -161.207 161.2684 92.8322 1.022 -178.4032 -128.3623 52.2126 129.7584 -49.6667 -34.7043 33.7015 93.1875 161.5932 -160.9564 -92.5506 -38.0299 30.7666 -165.2528 -96.4563 88.2378 157.0343 -123.5101 116.3907 -2.5201 54.967 -65.1323 175.957 123.3512 2.0428 -116.8672 -55.0866 -176.395 64.695 140.498 -1.0029 2.1216 -139.191 139.3425 -1.7941 0.5157 -140.9198 -124.2315 115.9982 -2.977 55.2252 -64.5451 176.4797 124.441 3.5046 -115.4277 -55.0293 -175.9657 65.102 1.7322 -139.4051 140.8937 -0.5338 0.9915 -140.5554 139.2266 -2.1124 -52.1465 68.0592 -172.5065 67.756 -172.0382 -52.6039 -172.6219 -52.4162 67.0181 52.0694 172.4962 -67.8807 172.4821 -67.0911 52.532 -68.0918 52.335 171.9581 -150.0574 -0.0349 -0.3418 149.6806 -150.0295 -0.1402 0.0792 149.9685 -149.9653 -0.0844 0.1496 150.0305 -149.6653 0.301 0.0237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 0 0 0 0 0 0 354.2461219999998 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.286870 0.000000 1.963429 7.043256 0.000000 7.044869 1.963335 6.186675 0.000000 3.062818 5.405440 1.660068 4.544281 0.000000 3.062489 7.486113 1.669882 6.885421 2.619748 0.000000 3.062891 7.482281 1.670027 6.886953 2.620257 2.620003 0.000000 5.406593 3.062760 4.544360 1.660229 2.922145 5.335520 5.337537 0.000000 7.488367 3.062605 6.885886 1.669955 5.335641 7.430921 7.883410 2.619771 0.000000 7.484609 3.062756 6.887445 1.669851 5.337669 7.883381 7.439678 2.620156 2.620027 0.000000 3.595414 5.041883 2.662302 4.012285 1.465965 3.983808 3.097669 2.483904 5.054821 4.389799 0.000000 3.600610 5.045454 2.662584 4.012513 1.466042 3.092142 3.983403 2.484052 4.386618 5.054009 2.401039 0.000000 3.312654 8.920025 2.662659 8.259376 3.959842 1.457253 3.413194 6.690196 8.691252 9.226312 5.250213 4.337970 0.000000 3.300115 8.030765 2.660310 7.283284 3.435893 1.457241 3.954561 5.783441 7.507702 8.361463 4.835674 3.315766 1.500771 0.000000 3.244658 8.209685 2.662788 7.464953 3.540555 3.917275 1.457279 5.951093 8.523969 7.711737 3.487687 4.927092 4.480200 5.106874 0.000000 3.386560 8.934784 2.660450 8.312047 3.979258 3.303969 1.457265 6.743115 9.272513 8.789519 4.425102 5.255375 3.500199 4.486280 1.500729 0.000000 5.042472 3.595080 4.012151 2.662264 2.483904 5.054618 4.389501 1.465958 3.983769 3.097420 1.527809 2.845992 6.434301 5.834239 4.843022 5.784895 0.000000 5.046121 3.600040 4.012349 2.662420 2.483926 4.386380 5.053733 1.465938 3.091953 3.983117 2.845833 1.527830 5.714380 4.652869 5.963844 6.442296 2.401038 0.000000 8.217979 3.244067 7.462075 2.662674 5.947337 7.700685 8.517963 3.539851 1.457320 3.917304 5.962616 4.840681 8.926617 7.649607 9.344137 9.918382 4.924415 3.482538 0.000000 8.941016 3.386349 8.310562 2.660261 6.740925 8.780418 9.271308 3.978746 1.457113 3.303953 6.442937 5.782187 10.043157 8.821014 9.923182 10.678730 5.255252 4.420212 1.500747 0.000000 8.917906 3.313286 8.261518 2.662701 6.692535 9.227674 8.699741 3.960371 3.413221 1.457328 5.717276 6.434340 10.600683 9.742077 8.936405 10.052005 4.342284 5.250462 4.480267 3.500214 0.000000 8.025540 3.300624 7.286232 2.660282 5.787048 8.366675 7.518066 3.436598 3.954514 1.457159 4.655476 5.835608 9.745565 9.056176 7.658523 8.831084 3.320759 4.838089 5.106816 4.486205 1.500825 0.000000 3.244454 5.638469 2.969914 4.282386 2.114074 4.444199 3.609571 2.796332 5.110535 4.397859 1.097359 2.720593 5.548425 5.091582 3.707453 4.748093 2.160346 3.296006 6.163902 6.523613 5.780151 4.802009 0.000000 3.852151 5.583468 2.836241 4.778803 2.115458 4.240093 2.641340 3.397156 5.989108 4.988348 1.094187 3.359111 5.438795 5.315521 2.767469 3.885562 2.124333 3.820864 6.909090 7.327475 6.196336 4.952061 1.760589 0.000000 3.874182 5.575243 2.846938 4.767801 2.118033 2.644714 4.243798 3.388422 4.972079 5.979406 3.359198 1.092381 3.791030 2.577866 5.378952 5.409272 3.814962 2.112548 5.137740 6.277615 7.314032 6.787302 3.736609 4.201814 0.000000 3.250202 5.644387 2.969755 4.285841 2.115360 3.598772 4.447001 2.800027 4.399561 5.111407 2.724113 1.097108 4.621126 3.546604 5.174927 5.584396 3.300102 2.161637 4.997508 5.822205 6.544438 6.034981 2.585252 3.737159 1.761720 0.000000 4.369112 9.458649 3.560411 8.979822 4.767835 2.154874 4.010952 7.464286 9.438183 10.031272 6.086729 5.150146 1.082890 2.221200 5.129377 3.954358 7.190486 6.417159 9.560801 10.744780 11.367961 10.504302 6.492939 6.205739 4.493660 5.550701 0.000000 2.862822 9.561545 2.805036 8.748287 4.333268 2.207158 3.452899 7.124181 9.186023 9.563734 5.452964 4.823963 1.078574 2.235570 4.205832 3.203923 6.785230 6.290914 9.549518 10.581828 10.967862 10.064705 5.583417 5.562789 4.445117 4.919356 1.817052 0.000000 2.840136 8.108007 2.802623 7.119503 3.490153 2.208074 4.327471 5.611409 7.191638 8.096654 4.756028 3.153578 2.237318 1.078742 5.285622 4.867610 5.788157 4.563750 7.424677 8.526129 9.515300 8.900660 4.785771 5.356818 2.568461 3.041918 3.116515 2.557473 0.000000 4.353992 8.021361 3.558754 7.439639 4.034847 2.155585 4.770370 6.071555 7.557097 8.676237 5.485589 3.671511 2.219985 1.083095 6.029266 5.365496 6.280365 4.778259 7.490385 8.775240 10.006152 9.420689 5.836693 6.026721 2.703082 4.021875 2.504155 3.114020 1.816453 0.000000 4.277973 8.226111 3.560645 7.629388 4.133630 4.765756 2.153582 6.239892 8.844083 7.758771 3.818549 5.579533 5.417130 6.046981 1.083690 2.219438 4.967138 6.420498 9.705242 10.191532 8.870356 7.500784 4.138324 2.868870 6.103721 5.910920 5.973069 5.210859 6.282394 6.909930 0.000000 2.744908 8.419145 2.823843 7.438532 3.677314 4.287713 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0.90407 0.96347 0.05990 0.16249 0.18903 1.17424 0.81412 0.72980 0.62204 0.86739 0.84522 0.95085 0.04703 0.10577 0.18040 1.17425 0.81413 0.72984 0.62150 0.86630 0.84624 0.94973 0.04582 0.10928 0.17108 1.17421 0.81426 0.75160 0.58060 0.87669 0.84622 0.95849 0.11367 0.11106 0.21281 1.17422 0.81428 0.75266 0.57767 0.81029 0.90484 0.96252 0.05996 0.16356 0.18784 1.17421 0.81427 0.75195 0.58234 0.82529 0.88733 0.96624 0.06575 0.15733 0.20189 1.17421 0.81425 0.75090 0.58569 0.89018 0.83038 0.96015 0.11915 0.10165 0.21061 0.51451 0.24843 0.51888 0.24983 0.52082 0.24253 0.51462 0.24645 0.51918 0.22459 0.51455 0.21757 0.51357 0.20356 0.51957 0.22425 0.51955 0.22692 0.51235 0.20042 0.51614 0.22545 0.51927 0.22364 0.51458 0.24611 0.52086 0.24256 0.51887 0.24964 0.51457 0.24869 0.51235 0.20029 0.51956 0.22692 0.51933 0.22356 0.51613 0.22545 0.51453 0.21765 0.51918 0.22453 0.51954 0.22429 0.51357 0.20368 0.0036 -0.0164 0.0000 0.0168 -140.1185 -138.9078 -186.4086 0.3560 13.4455 0.4423 15.0265 16.2372 -31.2637 0.3560 13.4455 0.4423 0.1808 -0.5091 0.0021 0.0170 -0.4774 -0.1060 0.0127 -0.2189 0.0089 0.5895 -10659.5632 -2039.9802 -1140.8592 10.1552 789.8987 -6.8551 8.3315 464.9550 -0.7506 -2108.7042 -2408.5289 -541.1270 -2.3673 173.6609 -5.9161 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 0 0 0 0 0 0 0 0 0 0 354.2461219999998 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.741120 0.000000 2.102800 7.243369 0.000000 7.244184 2.102726 6.113970 0.000000 3.226592 5.641247 1.719695 4.446105 0.000000 3.334929 7.327442 1.800305 6.485354 2.762169 0.000000 3.337195 7.794729 1.801414 7.010588 2.772684 2.717693 0.000000 5.637112 3.226497 4.439886 1.719773 2.830952 4.798132 5.471368 0.000000 7.788693 3.336984 7.001906 1.801989 5.474743 7.262592 8.202822 2.775880 0.000000 7.340385 3.334947 6.499903 1.800004 4.812284 7.308123 7.292177 2.759448 2.718265 0.000000 4.631054 4.592846 2.792771 3.902743 1.482582 3.197894 3.238383 2.474783 5.241831 4.567842 0.000000 3.482842 5.513814 2.816792 3.884248 1.474782 3.998341 4.011306 2.476835 4.680619 3.880193 2.497185 0.000000 3.670033 8.767187 2.850333 7.918049 4.173561 1.516768 3.527811 6.226965 8.553130 8.755248 4.709999 5.299718 0.000000 3.591315 7.873369 2.834598 6.880045 3.677360 1.515492 4.115796 5.220774 7.296022 7.819853 4.259150 4.563224 1.516956 0.000000 3.616866 8.635102 2.831103 7.754732 3.638838 4.131601 1.517330 6.330823 8.987660 7.699044 4.254567 4.522366 4.782813 5.412073 0.000000 3.630172 9.310409 2.847377 8.500404 4.168678 3.583196 1.518220 6.942010 9.640072 8.703029 4.754826 5.276686 3.805702 4.785860 1.516308 0.000000 5.509386 3.482779 3.877211 2.816820 2.477415 3.867462 4.672850 1.474756 4.007635 4.002236 1.544654 2.933921 5.328804 4.499251 5.759837 6.166813 0.000000 4.588707 4.631114 3.896931 2.792995 2.475928 4.554005 5.239922 1.482656 3.240944 3.196253 2.938843 1.544632 5.858639 4.790570 5.961734 6.579054 2.497381 0.000000 8.626678 3.614247 7.741585 2.831844 6.333801 7.662820 8.979097 3.646853 1.517569 4.131257 5.962050 5.768754 8.852632 7.520349 9.935849 10.419072 4.519345 4.262610 0.000000 9.304320 3.630684 8.492094 2.847351 6.945871 8.672776 9.641106 4.172293 1.518413 3.580081 6.581858 6.174489 9.951172 8.670022 10.429394 11.099826 5.274339 4.757288 1.516217 0.000000 8.782272 3.666321 7.933196 2.849695 6.239356 8.754892 8.584799 4.169889 3.532995 1.516798 5.869447 5.340789 10.222280 9.309842 8.892783 9.984933 5.300709 4.709086 4.784551 3.807131 0.000000 7.885593 3.593389 6.896032 2.833842 5.230002 7.825593 7.330405 3.668516 4.117753 1.515473 4.801451 4.503678 9.316365 8.577567 7.559889 8.706074 4.564481 4.250758 5.412955 4.786768 1.516891 0.000000 5.214546 4.399615 3.483376 3.861020 2.124048 4.170154 3.546484 2.789244 5.425128 4.209294 1.109841 2.798508 5.656065 5.320288 4.247154 5.029486 2.182437 3.372776 6.297178 6.685665 5.354476 4.110663 0.000000 4.831817 5.206234 2.773176 4.821996 2.120162 2.734414 2.843185 3.426744 6.144707 5.617536 1.102476 3.429387 4.168362 3.980696 4.080447 4.298404 2.185396 3.916332 6.696999 7.437984 6.869899 5.771380 1.798732 0.000000 2.750664 6.550865 2.811152 4.802819 2.110953 4.149735 4.185659 3.435483 5.331378 4.666251 3.430686 1.105365 5.230172 4.516862 4.534466 5.221826 3.915867 2.191126 6.412632 6.829414 6.100819 5.352297 3.794219 4.223369 0.000000 4.170315 5.396043 3.510207 3.831415 2.121730 4.850125 4.310024 2.783172 4.841486 3.391467 2.798646 1.109804 6.188300 5.583207 4.540215 5.562007 3.364249 2.174639 6.094011 6.250479 4.723434 3.729186 2.643129 3.795878 1.801092 0.000000 4.725299 9.132592 3.726013 8.505081 4.950072 2.203216 4.047369 6.863127 9.197136 9.461544 5.228089 6.183392 1.093830 2.277366 5.347876 4.220680 5.801735 6.677384 9.380266 10.538228 10.895258 9.967393 6.155159 4.501832 6.220937 7.034506 0.000000 3.183061 9.542994 2.944915 8.545041 4.518644 2.249273 3.552931 6.828212 9.157118 9.207878 5.297156 5.527583 1.098186 2.232089 4.535184 3.463302 6.064558 6.268815 9.568288 10.601571 10.686283 9.746518 6.160612 4.846664 5.262220 6.377101 1.860794 0.000000 3.031369 8.156619 2.916771 6.906084 3.738707 2.246266 4.470518 5.256854 7.143893 7.695071 4.622188 4.309481 2.236177 1.098535 5.575183 5.081639 4.829792 4.534007 7.458816 8.549861 9.208536 8.553607 5.642123 4.575351 4.028667 5.376260 3.168004 2.495109 0.000000 4.621049 7.593828 3.706017 6.764945 4.215498 2.200449 4.915676 5.213120 7.079468 7.919078 4.509795 5.067553 2.273563 1.093761 6.301980 5.691472 4.421664 4.991719 7.088235 8.353440 9.375021 8.746159 5.613831 4.197308 5.166044 6.097466 2.624571 3.161042 1.862463 0.000000 4.659068 8.624415 3.702809 7.929947 4.182583 4.911670 2.199850 6.650850 9.311567 7.789784 4.507556 5.042797 5.656016 6.290451 1.093693 2.273273 6.050514 6.460257 10.294580 10.695030 8.856130 7.438663 4.253521 4.312488 5.212475 4.857185 6.110276 5.503084 6.534546 7.103937 0.000000 3.084784 8.851620 2.911868 7.739008 3.664168 4.494683 2.249232 6.333279 8.846677 7.506372 4.575657 4.221099 5.128585 5.591598 1.098279 2.236292 6.002142 5.737791 9.888314 10.310955 8.710261 7.440498 4.566720 4.633043 4.015716 4.200085 5.855893 4.747218 5.537714 6.549856 1.861594 0.000000 3.106913 9.916381 2.936737 8.936686 4.498475 3.638212 2.249618 7.312749 9.913853 9.136025 5.326078 5.475574 3.532899 4.555020 2.232203 1.098521 6.635649 6.757768 10.676659 11.406051 10.479836 9.277353 5.728471 4.948209 5.210923 5.884811 4.066270 2.899818 4.690029 5.554049 3.162234 2.496449 0.000000 4.676304 9.766317 3.725246 9.158367 4.966024 4.101025 2.203326 7.634535 10.380193 9.443793 5.304240 6.182494 4.181247 5.341541 2.275744 1.093815 6.710370 7.425454 11.091372 11.805809 10.682591 9.359827 5.537918 4.666887 6.226631 6.438642 4.323370 3.931446 5.797011 6.149280 2.622879 3.166985 1.862314 0.000000 5.387268 4.166933 3.818281 3.505390 2.783457 3.369785 4.825176 2.122764 4.298395 4.849328 2.174551 3.363557 4.703322 3.718798 6.078181 6.234300 1.109863 2.798912 4.529359 5.551978 6.185226 5.581649 3.089980 2.463058 4.152993 4.060450 5.132607 5.531408 4.114478 3.462585 6.509761 6.334998 6.581092 6.762050 0.000000 6.547178 2.750913 4.797115 2.811516 3.435865 4.655054 5.324912 2.110924 4.182706 4.153515 2.191078 3.916091 6.088766 5.348734 6.404363 6.823025 1.105362 3.430872 4.530898 5.220301 5.230161 4.519231 2.479568 2.578281 4.950308 4.154132 6.413901 6.898336 5.797717 5.146564 6.543630 6.757791 7.403223 7.240792 1.801307 0.000000 5.203229 4.831917 4.817660 2.773785 3.427314 5.604133 6.145772 2.120115 2.853211 2.726663 3.915734 2.185146 6.859515 5.759025 6.700811 7.438145 3.429450 1.102479 4.097173 4.306640 4.163892 3.964807 4.156969 4.946185 2.578561 2.462416 7.718450 7.196395 5.376943 5.963393 7.166559 6.348370 7.580379 8.330740 3.796469 4.223381 0.000000 4.392199 5.211066 3.851485 3.477489 2.792007 4.190338 5.417891 2.124787 3.537190 4.162901 3.374121 2.182771 5.338783 4.094591 6.292326 6.677368 2.799271 1.109926 4.245446 5.021381 5.649767 5.309840 4.072738 4.159384 2.479590 3.090229 6.166270 5.778525 3.750616 4.209602 6.924596 6.081910 6.723771 7.523147 2.644019 3.794736 1.798788 0.000000 8.844374 3.080463 7.726473 2.912580 6.336644 7.472665 8.836010 3.673864 2.249490 4.493702 5.738161 6.010919 8.672503 7.406727 9.884404 10.298576 4.219701 4.585195 1.098281 2.236205 5.126894 5.591237 6.085585 6.344615 6.766182 6.348960 9.086970 9.478973 7.505474 6.881023 10.192072 9.958487 10.628220 10.879784 4.192561 4.012866 4.649339 4.569565 0.000000 8.612797 4.655990 7.912453 3.703734 6.652646 7.746577 9.297308 4.191480 2.199894 4.912634 6.458710 6.059916 8.807853 7.390694 10.290181 10.678270 5.038490 4.517585 1.093700 2.273118 5.659964 6.292034 6.927859 7.160037 6.552770 6.526244 9.357242 9.495377 7.237255 6.916185 10.748831 10.193100 10.831030 11.385781 4.844147 5.207428 4.333737 4.253149 1.861693 0.000000 9.759034 4.677408 9.149238 3.725224 7.637999 9.411101 10.381974 4.968694 2.203453 4.098171 7.428033 6.717935 10.645890 9.319042 11.104154 11.806491 6.179396 5.305553 2.275699 1.093828 4.185458 5.343329 7.531931 8.330241 7.246958 6.779229 11.290512 11.235851 9.089628 9.035926 11.406174 10.894976 12.050178 12.568094 6.427122 6.224715 4.674508 5.527299 3.166931 2.622726 0.000000 9.912668 3.108713 8.931700 2.936313 7.317553 9.111239 9.918872 4.501312 2.249876 3.632648 6.762223 6.642681 10.451681 9.247705 10.689721 11.410502 5.474986 5.327401 2.232130 1.098517 3.529120 4.554478 6.733288 7.582630 7.408886 6.595782 10.979898 11.143939 9.225514 8.917577 10.850485 10.642076 11.811218 12.054837 5.877728 5.211429 4.952600 5.721200 2.496366 3.162120 1.862253 0.000000 9.553278 3.175919 8.553871 2.943908 6.836341 9.200557 9.180146 4.514676 3.560915 2.249198 6.274606 6.074020 10.678523 9.734565 9.599327 10.626490 5.525143 5.296632 4.538672 3.470045 1.098217 2.231847 5.788693 7.200918 6.908350 5.548190 11.276596 11.231406 9.713886 9.686950 9.533650 9.508503 11.164106 11.263054 6.370798 5.258164 4.845562 6.154656 4.745365 5.508806 3.942780 2.901067 0.000000 9.154288 4.720929 8.525989 3.725868 6.880000 9.465255 9.236193 4.948675 4.052706 2.203457 6.691542 5.818556 10.899898 9.963279 9.430246 10.580353 6.186509 5.230180 5.349504 4.219932 1.093815 2.277101 6.185297 7.732240 6.431521 5.158269 11.636674 11.290241 9.759154 10.081095 9.416250 9.135298 11.016054 11.335543 7.033259 6.222373 4.500160 6.151049 5.853915 6.115053 4.325452 4.058599 1.861003 0.000000 7.611865 4.624449 6.788884 3.705633 5.225901 7.934135 7.125618 4.206800 4.916239 2.200578 5.006989 4.426667 9.391746 8.753548 7.140555 8.402050 5.071604 4.500134 6.302147 5.690304 2.273403 1.093769 4.230397 5.981445 5.150357 3.472890 10.096943 9.708961 8.667696 9.051947 6.978749 6.925751 8.958473 9.090487 6.098985 5.171469 4.177025 5.603106 6.549642 7.104768 6.148157 5.551571 3.160745 2.624048 0.000000 8.161933 3.036069 6.915303 2.916326 5.259059 7.697325 7.169424 3.727185 4.473605 2.246584 4.538789 4.827319 9.211111 8.552422 7.486315 8.576817 4.307441 4.611078 5.577514 5.086240 2.236134 1.098536 3.759222 5.383802 5.794745 4.115190 9.759558 9.720244 8.668732 8.661359 7.271852 7.526256 9.246846 9.121892 5.372809 4.028705 4.558708 5.630487 5.538720 6.536778 5.802659 4.694931 2.494772 3.167640 1.862303 0.000000 0.4109828 0.1016974 0.0965999 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 92336 LenC2= 16022 LenP2D= 46694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.30D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 282 282 282 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2276.67170011052 -2276.80209236687 -0.130392256343 -2277.08658442362 -0.284492056753 -2277.08152346546 0.005060958163 -2277.09608584279 -0.014562377337 -2277.09920872043 -0.003122877632 -2277.09930507920 -0.000096358775 -2277.09931551094 -0.000010431735 -2277.09845146131 0.000864049629 -2277.09845513131 -0.000003670008 -2277.09845493399 0.000000197322 -2277.09845525118 -0.000000317186 -2277.09845526993 -0.000000018751 -2277.09845527086 -0.000000000934 -2277.09845527111 -0.000000000246 -2277.09845527100 0.000000000106 -2277.09845527 16 2.272140735698e+03 -1.069595626144e+04 3.485185419428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40261589e-03 -6.43999269e-03 -4.30857145e-06 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 16 16 15 15 7 7 7 7 7 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 1 -0.015746966 -0.000598328 0.066421493 0.015714207 0.001166523 -0.066470373 0.014359602 0.001079615 0.002005998 -0.014497280 -0.001031306 -0.001943945 0.048418276 -0.000922893 -0.016370684 0.003821717 -0.012075577 -0.039885295 0.009227295 0.016409235 -0.036583875 -0.048292818 0.000816151 0.016434598 -0.009285932 -0.016736524 0.036446621 -0.003709401 0.011764733 0.039966456 0.002744574 0.007969927 -0.000311509 0.005027438 -0.008322684 -0.000551699 -0.024790509 -0.018024395 -0.003748632 -0.005965280 -0.032164110 0.002057752 -0.009088091 0.033573270 0.000475085 -0.025078978 0.014274978 -0.004339387 -0.005016659 0.008384791 0.000418325 -0.002795365 -0.007957405 0.000418242 0.009062404 -0.033567331 -0.000726390 0.025087433 -0.014346943 0.004115887 0.024777414 0.017947412 0.003815777 0.005991613 0.032222586 -0.001780666 0.002562123 -0.000275038 0.011155549 -0.004302912 0.003606103 -0.004533463 -0.004854081 -0.003792203 -0.004371726 0.002505412 -0.000024842 0.011276730 -0.004030533 -0.000281205 -0.007666431 -0.002655014 0.005389850 0.012364211 0.001200629 0.003747685 0.013242523 0.003841347 -0.005646994 -0.005789251 0.003743319 0.005811037 -0.005321660 0.001226170 -0.006106565 0.013608154 -0.004826176 -0.005193593 0.010573578 -0.003759428 -0.000011047 -0.007992451 -0.002458671 0.000017815 -0.011260625 0.004797190 0.003813426 0.004372186 0.004376820 -0.003603492 0.004571271 -0.002629807 0.000263137 -0.011224040 -0.001226464 0.006254526 -0.013558768 -0.003758091 -0.005845094 0.005284749 0.003815850 -0.000109724 0.008071111 0.004812901 0.005267008 -0.010519828 0.002629144 -0.005270331 -0.012380035 0.004043663 0.000196668 0.007677959 -0.003807325 0.005567745 0.005827830 -0.001210759 -0.003636596 -0.013271348 0.066470373 0.015526823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2277.20042522723 -2277.20057547765 -0.000150250422 -2277.20056440868 0.000011068963 -2277.20057954581 -0.000015137130 -2277.20115086223 -0.000571316417 -2277.20115292974 -0.000002067506 -2277.20115203131 0.000000898425 -2277.20115340642 -0.000001375104 -2277.20115345855 -0.000000052139 -2277.20115345935 -0.000000000797 -2277.20115345972 -0.000000000371 -2277.20115345974 -0.000000000017 -2277.20115345964 0.000000000102 -2277.20115346 13 2.269099514997e+03 -1.051513870271e+04 3.397283087335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.041525 -88.041522 -76.467671 -76.467650 -14.023357 -14.023281 -14.022917 -14.022893 -14.016161 -14.016157 -9.942346 -9.942335 -9.941494 -9.941446 -9.940872 -9.940841 -9.940263 -9.940229 -9.929978 -9.929967 -9.929522 -9.929436 -7.641909 -7.641907 -6.439284 -6.439264 -5.667864 -5.667862 -5.654765 -5.654764 -5.654686 -5.654685 -4.655961 -4.655940 -4.655234 -4.655214 -4.654415 -4.654395 -0.902567 -0.900903 -0.883905 -0.883870 -0.865749 -0.827337 -0.709873 -0.703625 -0.687321 -0.619898 -0.611595 -0.610185 -0.593361 -0.593242 -0.585943 -0.569572 -0.568435 -0.563941 -0.563908 -0.542143 -0.513341 -0.493237 -0.479366 -0.471484 -0.471374 -0.450338 -0.442104 -0.432412 -0.430432 -0.428312 -0.420201 -0.414021 -0.408779 -0.389763 -0.367881 -0.359450 -0.350334 -0.347664 -0.346616 -0.343956 -0.343894 -0.336909 -0.330642 -0.323865 -0.322344 -0.320448 -0.318240 -0.311992 -0.308754 -0.299263 -0.295097 -0.293879 -0.234646 -0.231374 -0.226252 -0.224885 -0.211684 -0.198586 -0.196655 -0.195540 -0.193102 -0.180702 -0.038898 -0.038203 0.005850 0.006362 0.009256 0.013127 0.019829 0.028172 0.041478 0.043372 0.056766 0.059817 0.074995 0.076952 0.079550 0.080784 0.087014 0.089462 0.096023 0.100574 0.106226 0.111518 0.111716 0.118848 0.121928 0.124309 0.131603 0.139716 0.140656 0.148984 0.152379 0.168308 0.172264 0.181599 0.184710 0.184851 0.184941 0.194859 0.194884 0.198691 0.200369 0.204649 0.209126 0.210860 0.216505 0.216682 0.225246 0.239350 0.246058 0.248023 0.250998 0.251358 0.269127 0.271751 0.271877 0.274834 0.278045 0.281514 0.285848 0.289784 0.299964 0.302289 0.314444 0.315000 0.329638 0.331060 0.344305 0.347671 0.349690 0.351978 0.352279 0.356145 0.367939 0.375025 0.376957 0.382583 0.394908 0.402242 0.402520 0.415102 0.420822 0.422029 0.446084 0.477787 0.488053 0.492350 0.496866 0.501616 0.514101 0.518091 0.524422 0.529075 0.541901 0.542816 0.560758 0.583598 0.593141 0.605013 0.614672 0.617858 0.621389 0.622997 0.624515 0.629578 0.645655 0.649923 0.652062 0.673935 0.702485 0.774756 0.777373 0.778189 0.793222 0.813449 0.826752 0.854627 0.857136 0.870706 0.873664 0.882257 0.884718 0.886153 0.906752 0.917733 0.940152 0.943077 0.945507 0.963877 0.972959 1.008218 1.013307 1.022555 1.024427 1.060979 1.063371 1.073850 1.088407 1.089723 1.110954 1.111639 1.120461 1.134120 1.157811 1.162378 1.168071 1.201378 1.215413 1.216906 1.233041 1.236317 1.242986 1.252439 1.254925 1.263166 1.279698 1.320024 1.325779 1.361101 1.379904 1.420750 1.470841 1.506188 4.709202 4.742533 4.746157 4.753278 4.783089 4.818570 5.179143 5.179517 5.190279 5.190834 5.232616 5.235297 6.310336 6.319772 7.335665 7.342864 22.435293 22.436576 22.447560 22.448858 22.478044 22.561736 22.580201 22.581485 22.586360 22.588400 22.622362 22.671632 31.455514 31.456069 31.465650 31.469257 31.508600 31.522555 166.687596 166.696682 191.537560 191.543933 121.096411 121.096411 106.132709 106.132708 22.047149 22.047148 22.047165 22.047182 22.047985 22.048124 15.957654 15.957653 15.957651 15.957653 15.957381 15.957380 15.957438 15.957434 15.958184 15.958634 15.957981 15.958035 18.393321 18.393323 15.605991 15.605991 17.449675 17.449673 17.469382 17.469384 17.469612 17.469606 14.669550 14.669732 14.671435 14.671454 14.674490 14.674493 1.749032 1.754177 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74111 1.22726 0.97860 1.00942 1.06462 0.92939 1.80245 1.80248 1.78850 0.21159 0.21171 0.21362 0.73179 0.73031 0.55570 0.87815 0.89671 0.52305 0.74111 1.22726 0.97860 1.00942 1.06460 0.92946 1.80246 1.80246 1.78851 0.21159 0.21171 0.21362 0.73192 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0.82283 0.82966 0.97923 0.06419 0.11994 0.22880 1.17433 0.81431 0.75278 0.59964 0.87655 0.77419 0.98169 0.11455 0.07104 0.23650 1.17433 0.81432 0.75308 0.59909 0.85808 0.87209 0.90172 0.11690 0.14552 0.15421 1.17433 0.81432 0.75362 0.59707 0.79554 0.90921 0.92694 0.06206 0.18119 0.17213 1.17433 0.81419 0.73410 0.62358 0.85357 0.92740 0.84953 0.07115 0.17713 0.11349 1.17434 0.81421 0.73704 0.60848 0.90560 0.90499 0.81791 0.08769 0.13271 0.10814 1.17433 0.81432 0.75308 0.59925 0.85862 0.87288 0.90039 0.11670 0.14711 0.15312 1.17433 0.81432 0.75364 0.59693 0.79618 0.90951 0.92601 0.06186 0.18209 0.17102 1.17433 0.81432 0.75360 0.59549 0.82208 0.82996 0.97969 0.06387 0.11959 0.22985 1.17433 0.81431 0.75279 0.59945 0.87617 0.77422 0.98204 0.11448 0.07050 0.23688 0.51236 0.26817 0.50977 0.23140 0.50588 0.24352 0.51227 0.26602 0.51352 0.23610 0.50821 0.24154 0.50604 0.23134 0.51393 0.23659 0.51381 0.23558 0.50665 0.23222 0.50743 0.23972 0.51352 0.23645 0.51226 0.26585 0.50590 0.24359 0.50976 0.23151 0.51237 0.26824 0.50661 0.23217 0.51381 0.23556 0.51351 0.23648 0.50746 0.23988 0.50813 0.24133 0.51353 0.23608 0.51392 0.23659 0.50608 0.23147 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 37 38 39 40 41 42 43 44 45 46 S S P P N N N N N 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 H -0.296456 -0.296567 0.666022 0.666265 -0.459046 -0.354224 -0.349881 -0.460037 -0.349188 -0.354625 -0.292066 -0.339356 -0.382233 -0.395572 -0.389333 -0.386419 -0.338463 -0.291094 -0.389790 -0.385885 -0.382775 -0.395159 0.219468 0.258839 0.250602 0.221711 0.250374 0.250251 0.262623 0.249483 0.250607 0.261136 0.252846 0.250035 0.221893 0.250512 0.258731 0.219393 0.261220 0.250636 0.250016 0.252660 0.250532 0.250387 0.249486 0.262443 0.00000 6.25924427e-06 -1.84091541e-03 -2.77682021e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0047 -0.0071 0.0085 -146.9277 -148.6000 -177.2798 -5.5587 18.3255 10.1993 10.6748 9.0025 -19.6773 -5.5587 18.3255 10.1993 0.0008 -0.1480 -0.1732 -0.0048 0.0215 -0.2222 0.0894 0.0126 -0.1645 0.2110 -10754.1666 -2008.8059 -1695.2615 -27.2162 931.5800 68.0495 -93.3699 639.1747 -103.0486 -2148.5389 -2430.1887 -616.8923 73.9084 195.4199 50.5051 0 -2277.2011535 4.821E-9 1.005E-4 7.9364245,6.6931505,-14.629575,-4.1327654,13.6245782,7.5829639 C01 [X(C12H24N6P2S2)] 0.0000063 -0.0018409 -0.0027768 @ 0.000001236 0.000091926 -0.000121785 0.000005781 -0.000079206 0.000103944 -0.000358893 0.000042050 0.000244958 0.000305641 -0.000098136 -0.000224682 0.000365651 -0.000136895 -0.000155840 0.000048776 0.000125638 -0.000306096 0.000114896 -0.000005519 0.000214032 -0.000290822 0.000021348 0.000180193 -0.000112516 0.000069926 -0.000267805 0.000005918 -0.000067510 0.000319063 -0.000108435 0.000100510 -0.000021107 -0.000279520 0.000129313 -0.000002334 -0.000020087 -0.000044403 0.000096420 -0.000010410 -0.000026680 0.000095242 0.000004918 -0.000086623 -0.000091419 0.000011489 -0.000037514 -0.000081676 0.000224977 -0.000033111 0.000019652 0.000137624 -0.000098756 -0.000044121 -0.000031652 0.000103877 0.000132033 -0.000016373 0.000030012 0.000097148 0.000049200 0.000064937 -0.000086863 0.000011930 0.000102406 -0.000114095 0.000046411 -0.000030557 -0.000001802 0.000004480 -0.000024826 0.000018863 0.000018557 -0.000004278 -0.000002632 0.000018018 0.000017490 0.000002999 0.000007391 0.000000827 -0.000007828 -0.000015387 0.000009922 -0.000007590 -0.000006561 -0.000025694 -0.000008285 0.000009979 0.000006283 -0.000005573 0.000006001 0.000011289 0.000006181 0.000002101 0.000010409 0.000020285 0.000003286 0.000012665 0.000013082 -0.000018261 0.000000182 0.000006200 -0.000012631 -0.000033313 -0.000006028 -0.000014435 -0.000007757 -0.000000141 0.000000857 0.000011209 -0.000013443 -0.000061941 0.000037600 0.000011906 -0.000000193 -0.000003260 -0.000017465 -0.000007797 -0.000012265 -0.000011768 0.000016355 0.000001291 -0.000006356 -0.000010444 -0.000010771 -0.000016014 0.000016185 -0.000050462 0.000017720 -0.000002885 -0.000036938 0.000007269 -0.000034837 -0.000038396 0.000005778 -0.000023581 -0.000008243 0.000009779 354.2461219999998 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000101413 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H24N6P2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2461219999998 0 1 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29577.inp" -scrdir="/scratch/" chk=000101413-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 000101413 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 32 32 31 31 14 14 14 14 14 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 1 31.9720718 31.9720718 30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 1 1 2 2 2 2 2 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 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 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| 0.000660 0.000137 0.077488 0.025593 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.972802e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2571.5549760197 300 672 300 100 100 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 354.2461219999998 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.741121 0.000000 2.102799 7.243369 0.000000 7.244185 2.102726 6.113970 0.000000 3.226592 5.641247 1.719695 4.446106 0.000000 3.334928 7.327443 1.800305 6.485355 2.762169 0.000000 3.337195 7.794729 1.801413 7.010589 2.772684 2.717693 0.000000 5.637112 3.226497 4.439886 1.719773 2.830952 4.798133 5.471368 0.000000 7.788694 3.336984 7.001906 1.801989 5.474743 7.262593 8.202822 2.775881 0.000000 7.340385 3.334948 6.499902 1.800003 4.812284 7.308123 7.292177 2.759448 2.718265 0.000000 4.631054 4.592846 2.792771 3.902744 1.482582 3.197894 3.238382 2.474783 5.241831 4.567842 0.000000 3.482842 5.513814 2.816792 3.884248 1.474782 3.998341 4.011307 2.476835 4.680619 3.880193 2.497185 0.000000 3.670033 8.767187 2.850333 7.918049 4.173561 1.516768 3.527811 6.226965 8.553130 8.755247 4.709998 5.299718 0.000000 3.591315 7.873369 2.834599 6.880046 3.677359 1.515492 4.115795 5.220775 7.296022 7.819853 4.259149 4.563224 1.516955 0.000000 3.616866 8.635102 2.831102 7.754732 3.638838 4.131601 1.517330 6.330823 8.987660 7.699044 4.254567 4.522366 4.782812 5.412073 0.000000 3.630172 9.310409 2.847377 8.500404 4.168678 3.583196 1.518220 6.942011 9.640073 8.703028 4.754825 5.276687 3.805702 4.785860 1.516308 0.000000 5.509386 3.482779 3.877211 2.816819 2.477415 3.867463 4.672850 1.474755 4.007635 4.002235 1.544654 2.933921 5.328804 4.499252 5.759837 6.166814 0.000000 4.588707 4.631114 3.896931 2.792995 2.475928 4.554005 5.239922 1.482656 3.240945 3.196253 2.938842 1.544631 5.858638 4.790570 5.961734 6.579054 2.497381 0.000000 8.626678 3.614246 7.741586 2.831844 6.333801 7.662821 8.979097 3.646853 1.517569 4.131257 5.962050 5.768754 8.852632 7.520350 9.935849 10.419073 4.519345 4.262610 0.000000 9.304320 3.630684 8.492094 2.847351 6.945871 8.672777 9.641106 4.172293 1.518413 3.580082 6.581858 6.174489 9.951171 8.670023 10.429395 11.099826 5.274339 4.757288 1.516217 0.000000 8.782272 3.666322 7.933196 2.849695 6.239357 8.754893 8.584800 4.169889 3.532995 1.516798 5.869448 5.340789 10.222280 9.309843 8.892784 9.984934 5.300709 4.709086 4.784550 3.807131 0.000000 7.885593 3.593390 6.896032 2.833842 5.230002 7.825593 7.330404 3.668515 4.117753 1.515473 4.801451 4.503678 9.316364 8.577567 7.559889 8.706074 4.564481 4.250757 5.412955 4.786768 1.516892 0.000000 5.214547 4.399615 3.483375 3.861020 2.124049 4.170154 3.546484 2.789244 5.425129 4.209294 1.109841 2.798509 5.656065 5.320288 4.247154 5.029486 2.182438 3.372776 6.297178 6.685666 5.354477 4.110663 0.000000 4.831816 5.206234 2.773175 4.821996 2.120161 2.734414 2.843185 3.426744 6.144708 5.617536 1.102476 3.429387 4.168361 3.980695 4.080447 4.298404 2.185397 3.916331 6.696999 7.437984 6.869899 5.771380 1.798732 0.000000 2.750664 6.550865 2.811151 4.802819 2.110953 4.149735 4.185658 3.435484 5.331379 4.666252 3.430686 1.105365 5.230172 4.516862 4.534465 5.221826 3.915867 2.191126 6.412632 6.829415 6.100819 5.352296 3.794219 4.223368 0.000000 4.170315 5.396043 3.510206 3.831415 2.121730 4.850125 4.310024 2.783172 4.841486 3.391467 2.798646 1.109804 6.188299 5.583207 4.540215 5.562006 3.364248 2.174638 6.094011 6.250479 4.723434 3.729185 2.643129 3.795877 1.801092 0.000000 4.725299 9.132592 3.726014 8.505081 4.950072 2.203216 4.047369 6.863127 9.197137 9.461544 5.228089 6.183392 1.093830 2.277366 5.347876 4.220681 5.801736 6.677384 9.380267 10.538228 10.895258 9.967393 6.155159 4.501832 6.220937 7.034506 0.000000 3.183061 9.542994 2.944915 8.545041 4.518644 2.249272 3.552931 6.828213 9.157118 9.207878 5.297156 5.527583 1.098187 2.232089 4.535183 3.463302 6.064558 6.268815 9.568288 10.601572 10.686284 9.746518 6.160611 4.846663 5.262220 6.377101 1.860794 0.000000 3.031369 8.156620 2.916772 6.906085 3.738706 2.246266 4.470518 5.256854 7.143894 7.695072 4.622188 4.309481 2.236177 1.098535 5.575182 5.081640 4.829792 4.534007 7.458816 8.549862 9.208536 8.553607 5.642123 4.575351 4.028668 5.376260 3.168004 2.495109 0.000000 4.621049 7.593828 3.706018 6.764946 4.215497 2.200449 4.915675 5.213121 7.079469 7.919078 4.509794 5.067553 2.273563 1.093761 6.301980 5.691472 4.421664 4.991719 7.088236 8.353440 9.375022 8.746159 5.613831 4.197308 5.166045 6.097466 2.624571 3.161042 1.862463 0.000000 4.659068 8.624414 3.702808 7.929946 4.182583 4.911670 2.199850 6.650850 9.311567 7.789783 4.507555 5.042797 5.656016 6.290450 1.093694 2.273272 6.050515 6.460257 10.294580 10.695030 8.856130 7.438663 4.253520 4.312488 5.212475 4.857185 6.110276 5.503084 6.534546 7.103936 0.000000 3.084784 8.851619 2.911868 7.739008 3.664168 4.494683 2.249232 6.333279 8.846677 7.506372 4.575656 4.221099 5.128584 5.591597 1.098279 2.236291 6.002142 5.737790 9.888314 10.310955 8.710262 7.440497 4.566720 4.633042 4.015716 4.200085 5.855893 4.747218 5.537714 6.549856 1.861594 0.000000 3.106913 9.916381 2.936737 8.936686 4.498474 3.638212 2.249618 7.312749 9.913853 9.136024 5.326077 5.475574 3.532899 4.555020 2.232202 1.098521 6.635649 6.757768 10.676659 11.406051 10.479836 9.277353 5.728471 4.948209 5.210923 5.884811 4.066270 2.899818 4.690029 5.554049 3.162234 2.496449 0.000000 4.676303 9.766317 3.725245 9.158367 4.966023 4.101024 2.203326 7.634535 10.380194 9.443793 5.304239 6.182494 4.181246 5.341540 2.275743 1.093815 6.710370 7.425453 11.091372 11.805808 10.682591 9.359827 5.537917 4.666887 6.226630 6.438641 4.323370 3.931445 5.797010 6.149279 2.622879 3.166984 1.862314 0.000000 5.387268 4.166933 3.818281 3.505390 2.783456 3.369785 4.825176 2.122764 4.298396 4.849328 2.174550 3.363557 4.703322 3.718798 6.078181 6.234300 1.109863 2.798912 4.529359 5.551978 6.185226 5.581648 3.089980 2.463057 4.152993 4.060449 5.132607 5.531408 4.114478 3.462585 6.509761 6.334998 6.581091 6.762050 0.000000 6.547178 2.750913 4.797115 2.811517 3.435865 4.655054 5.324912 2.110924 4.182707 4.153515 2.191079 3.916092 6.088765 5.348734 6.404363 6.823025 1.105362 3.430872 4.530898 5.220302 5.230162 4.519231 2.479568 2.578281 4.950308 4.154132 6.413901 6.898335 5.797717 5.146563 6.543630 6.757791 7.403223 7.240792 1.801307 0.000000 5.203230 4.831917 4.817660 2.773785 3.427315 5.604134 6.145772 2.120116 2.853211 2.726663 3.915734 2.185147 6.859515 5.759025 6.700812 7.438145 3.429449 1.102479 4.097172 4.306640 4.163892 3.964806 4.156969 4.946185 2.578562 2.462416 7.718450 7.196395 5.376943 5.963393 7.166559 6.348371 7.580379 8.330740 3.796468 4.223381 0.000000 4.392199 5.211066 3.851486 3.477488 2.792007 4.190339 5.417891 2.124787 3.537190 4.162900 3.374121 2.182771 5.338783 4.094592 6.292326 6.677369 2.799270 1.109926 4.245446 5.021381 5.649766 5.309839 4.072738 4.159384 2.479590 3.090229 6.166270 5.778525 3.750617 4.209603 6.924595 6.081910 6.723771 7.523147 2.644019 3.794736 1.798788 0.000000 8.844374 3.080464 7.726474 2.912580 6.336644 7.472666 8.836010 3.673864 2.249490 4.493702 5.738161 6.010919 8.672502 7.406727 9.884404 10.298577 4.219701 4.585196 1.098280 2.236205 5.126894 5.591237 6.085585 6.344615 6.766182 6.348960 9.086970 9.478973 7.505474 6.881023 10.192072 9.958487 10.628220 10.879783 4.192561 4.012867 4.649338 4.569565 0.000000 8.612798 4.655990 7.912453 3.703734 6.652646 7.746578 9.297309 4.191480 2.199894 4.912635 6.458710 6.059916 8.807853 7.390695 10.290181 10.678270 5.038490 4.517585 1.093700 2.273118 5.659964 6.292033 6.927859 7.160037 6.552771 6.526244 9.357242 9.495378 7.237256 6.916186 10.748831 10.193100 10.831030 11.385781 4.844147 5.207428 4.333737 4.253149 1.861693 0.000000 9.759034 4.677408 9.149239 3.725224 7.638000 9.411101 10.381975 4.968694 2.203452 4.098172 7.428034 6.717935 10.645890 9.319043 11.104154 11.806491 6.179396 5.305553 2.275699 1.093828 4.185458 5.343330 7.531932 8.330241 7.246958 6.779229 11.290513 11.235851 9.089628 9.035926 11.406174 10.894976 12.050178 12.568094 6.427122 6.224715 4.674508 5.527299 3.166930 2.622725 0.000000 9.912668 3.108713 8.931699 2.936312 7.317553 9.111239 9.918871 4.501311 2.249875 3.632648 6.762222 6.642680 10.451680 9.247704 10.689721 11.410501 5.474985 5.327401 2.232129 1.098517 3.529120 4.554478 6.733288 7.582630 7.408886 6.595782 10.979898 11.143939 9.225514 8.917577 10.850484 10.642075 11.811217 12.054836 5.877727 5.211428 4.952599 5.721199 2.496366 3.162120 1.862254 0.000000 9.553278 3.175918 8.553870 2.943907 6.836341 9.200557 9.180146 4.514676 3.560915 2.249198 6.274606 6.074020 10.678523 9.734565 9.599327 10.626490 5.525142 5.296632 4.538671 3.470045 1.098217 2.231847 5.788694 7.200918 6.908350 5.548190 11.276596 11.231406 9.713886 9.686950 9.533650 9.508503 11.164106 11.263054 6.370798 5.258164 4.845561 6.154655 4.745365 5.508806 3.942781 2.901066 0.000000 9.154288 4.720930 8.525990 3.725868 6.880001 9.465256 9.236194 4.948676 4.052706 2.203457 6.691543 5.818557 10.899898 9.963280 9.430247 10.580354 6.186509 5.230180 5.349504 4.219932 1.093815 2.277101 6.185298 7.732241 6.431522 5.158270 11.636675 11.290241 9.759155 10.081096 9.416250 9.135299 11.016055 11.335544 7.033260 6.222375 4.500161 6.151049 5.853916 6.115053 4.325452 4.058599 1.861004 0.000000 7.611866 4.624449 6.788884 3.705633 5.225902 7.934136 7.125618 4.206800 4.916239 2.200578 5.006990 4.426668 9.391747 8.753548 7.140556 8.402050 5.071604 4.500134 6.302147 5.690305 2.273403 1.093769 4.230398 5.981446 5.150358 3.472891 10.096944 9.708962 8.667696 9.051947 6.978749 6.925751 8.958473 9.090487 6.098985 5.171470 4.177026 5.603106 6.549642 7.104768 6.148157 5.551571 3.160745 2.624048 0.000000 8.161934 3.036069 6.915304 2.916326 5.259061 7.697326 7.169424 3.727185 4.473606 2.246584 4.538790 4.827320 9.211112 8.552423 7.486316 8.576817 4.307442 4.611079 5.577514 5.086240 2.236135 1.098537 3.759222 5.383803 5.794746 4.115190 9.759558 9.720245 8.668733 8.661360 7.271852 7.526256 9.246846 9.121893 5.372810 4.028706 4.558708 5.630487 5.538720 6.536778 5.802660 4.694931 2.494772 3.167641 1.862303 0.000000 C12H24N6P2S2 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 0 0 0 0 0 0 0 0 0 0 354.2461219999998 AuxInfo=1/0/N:11,17,12,18,13,14,15,16,19,20,21,22,5,8,6,7,9,10,3,4,1,2/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:19.4,20.4,21.1,22.1/rA:46S1S1P4P4NNNNNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6s13;s7;s7s15;s8s11;s8s12;s9;s9s19;s10;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4109829 0.1016974 0.0965999 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= 19306 NPrTT= 92336 LenC2= 16022 LenP2D= 46694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.30D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 279 279 281 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2276.76584448718 -2276.83918340213 -0.073338914947 -2277.18213390254 -0.342950500410 -2277.17716764277 0.004966259762 -2277.19424672085 -0.017079078075 -2277.20039710833 -0.006150387480 -2277.20048068316 -0.000083574831 -2277.20050279671 -0.000022113552 -2277.20050675879 -0.000003962083 -2277.20109288162 -0.000586122827 -2277.20109536791 -0.000002486289 -2277.20109491370 0.000000454207 -2277.20109549765 -0.000000583946 -2277.20109551126 -0.000000013611 -2277.20109551314 -0.000000001879 -2277.20109551338 -0.000000000242 -2277.20109551351 -0.000000000131 -2277.20109551346 0.000000000055 -2277.20109551 18 2.269099626866e+03 -1.051513961486e+04 3.397283916462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 4.57D+02 7.14D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.18D+02 1.45D+00. 138 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.07D-01 9.46D-02. 138 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.43D-04 1.66D-03. 83 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.94D-08 1.26D-05. 10 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.17D-12 3.15D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.24D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.339 1.252 234.172 0.909 -0.006 228.123 438.612 -6.958 392.097 44.477 -3.301 535.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6758.400S 2017-07-28T01:29:43.000+02:00 -88.04154 -88.04154 -76.46767 -76.46765 -14.02336 -14.02328 -14.02289 -14.02287 -14.01615 -14.01615 -9.94235 -9.94234 -9.94148 -9.94143 -9.94086 -9.94083 -9.94024 -9.94021 -9.92997 -9.92996 -9.92951 -9.92943 -7.64192 -7.64192 -6.43928 -6.43926 -5.66788 -5.66787 -5.65478 -5.65478 -5.65470 -5.65470 -4.65596 -4.65594 -4.65523 -4.65521 -4.65441 -4.65439 -0.90256 -0.90089 -0.88389 -0.88386 -0.86574 -0.82733 -0.70987 -0.70361 -0.68732 -0.61990 -0.61159 -0.61018 -0.59336 -0.59324 -0.58594 -0.56957 -0.56843 -0.56394 -0.56390 -0.54214 -0.51334 -0.49323 -0.47936 -0.47148 -0.47137 -0.45033 -0.44210 -0.43241 -0.43043 -0.42830 -0.42019 -0.41401 -0.40877 -0.38976 -0.36788 -0.35944 -0.35032 -0.34766 -0.34661 -0.34395 -0.34389 -0.33690 -0.33063 -0.32386 -0.32234 -0.32044 -0.31823 -0.31199 -0.30875 -0.29925 -0.29509 -0.29387 -0.23464 -0.23137 -0.22625 -0.22488 -0.21168 -0.19859 -0.19666 -0.19555 -0.19311 -0.18070 -0.03889 -0.03820 0.00584 0.00637 0.00925 0.01313 0.01985 0.02818 0.04154 0.04343 0.05682 0.05985 0.07505 0.07697 0.07960 0.08082 0.08705 0.08948 0.09604 0.10059 0.10625 0.11152 0.11173 0.11885 0.12193 0.12434 0.13161 0.13973 0.14067 0.14900 0.15239 0.16832 0.17228 0.18160 0.18472 0.18486 0.18495 0.19490 0.19492 0.19870 0.20040 0.20467 0.20921 0.21089 0.21652 0.21671 0.22526 0.23937 0.24609 0.24805 0.25103 0.25137 0.26914 0.27176 0.27189 0.27485 0.27805 0.28156 0.28584 0.28978 0.29998 0.30232 0.31446 0.31505 0.32968 0.33108 0.34430 0.34770 0.34970 0.35199 0.35230 0.35616 0.36796 0.37505 0.37697 0.38261 0.39489 0.40226 0.40256 0.41511 0.42084 0.42202 0.44612 0.47781 0.48807 0.49234 0.49691 0.50160 0.51411 0.51808 0.52439 0.52911 0.54188 0.54278 0.56076 0.58357 0.59315 0.60496 0.61467 0.61783 0.62138 0.62297 0.62452 0.62956 0.64567 0.64993 0.65204 0.67395 0.70250 0.77476 0.77735 0.77820 0.79325 0.81345 0.82677 0.85463 0.85717 0.87070 0.87368 0.88226 0.88472 0.88614 0.90673 0.91773 0.94015 0.94307 0.94548 0.96389 0.97294 1.00823 1.01331 1.02255 1.02442 1.06097 1.06337 1.07389 1.08841 1.08973 1.11095 1.11164 1.12045 1.13412 1.15781 1.16238 1.16807 1.20140 1.21540 1.21691 1.23306 1.23633 1.24299 1.25245 1.25492 1.26316 1.27972 1.32003 1.32578 1.36109 1.37991 1.42078 1.47088 1.50621 4.70919 4.74253 4.74615 4.75327 4.78308 4.81857 5.17914 5.17952 5.19027 5.19082 5.23260 5.23529 6.31033 6.31977 7.33564 7.34284 22.43530 22.43658 22.44756 22.44886 22.47805 22.56175 22.58020 22.58149 22.58637 22.58841 22.62237 22.67164 31.45552 31.45608 31.46566 31.46927 31.50861 31.52256 166.68760 166.69668 191.53755 191.54392 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 37 38 39 40 41 42 43 44 45 46 S S P P N N N N N 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 H -0.296307 -0.296464 0.665610 0.665971 -0.459044 -0.354282 -0.349884 -0.460056 -0.349218 -0.354727 -0.291866 -0.339324 -0.382404 -0.395253 -0.389162 -0.386349 -0.338450 -0.290908 -0.389582 -0.385824 -0.382924 -0.394836 0.219424 0.258814 0.250612 0.221693 0.250374 0.250294 0.262536 0.249452 0.250615 0.261051 0.252808 0.250007 0.221884 0.250524 0.258706 0.219352 0.261135 0.250628 0.249994 0.252620 0.250572 0.250382 0.249453 0.262353 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 16 17 18 19 20 21 22 S S P P N N N N N N C C C C C C C C C C C C -0.296307 -0.296464 0.665610 0.665971 -0.459044 -0.354282 -0.349884 -0.460056 -0.349218 -0.354727 0.186372 0.132981 0.118264 0.116734 0.122504 0.116466 0.133958 0.187150 0.122180 0.116790 0.118030 0.116970 0.00000 3.48041535e-04 2.56977700e-03 1.95582339e-03 2.97339262e+02 1.25179244e+00 2.34171801e+02 9.08849976e-01 -6.15068865e-03 2.28122978e+02 -7.9701 -4.9817 -0.0018 -0.0007 0.0020 2.8509 11.2124 21.6769 29.1717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.9519 21.6627 28.5162 46.3016 47.7041 51.3764 54.8144 58.5617 62.6378 112.0114 118.4195 120.5408 136.6947 137.9280 152.0732 154.2565 163.9054 174.1674 221.6174 234.3107 264.3722 292.8627 297.6021 314.8618 340.6541 347.2217 351.9655 354.6750 360.8232 379.6420 393.2707 401.8548 403.1703 453.0486 479.5480 557.9405 571.7078 573.6236 605.8976 613.5766 670.5928 685.1609 789.9630 790.4342 799.9434 800.0551 802.9755 803.2581 808.3202 808.9469 839.9281 880.6251 881.1097 892.8561 895.7073 922.3228 932.2427 966.0244 989.5311 989.8430 997.7541 997.9184 1044.4793 1044.5433 1063.2423 1067.0814 1067.6776 1076.7432 1078.2923 1109.6488 1110.1326 1120.0453 1120.1979 1121.3514 1121.7363 1123.2760 1123.7419 1138.6806 1148.3894 1148.5344 1152.7112 1153.0425 1153.5780 1182.6310 1207.7352 1230.8846 1231.0712 1237.4732 1238.0594 1271.2721 1317.2228 1333.3609 1342.0477 1342.8920 1357.0552 1371.9622 1439.5903 1439.7525 1441.7474 1441.9293 1446.1529 1449.3051 1453.2310 1453.6418 1454.1694 1455.6456 1458.4740 1458.7978 2955.9850 2957.4586 2967.3732 2968.8770 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