Gaussian 09 GINC-KIMIK2067 CBGUSER 000265594 EM64L-G09RevD.01 5-Mar-2018 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 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,12,14,13,15,11,16,6,7,8,9,3,4,5,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s1s5;s5;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22940.inp" -scrdir="/scratch/" chk=000265594.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 000265594 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 16 14 12 12 12 12 12 12 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 10 41 3 4 5 6 8 7 9 10 11 7 25 26 12 14 13 15 16 17 27 19 28 20 29 21 30 22 31 18 32 18 33 34 23 35 24 36 23 37 24 38 39 40 1.3653 0.9978 1.4132 1.4105 1.4342 1.3987 1.4622 1.3989 1.4633 1.4153 1.4068 1.4202 1.0721 1.0719 1.4061 1.4046 1.4058 1.4046 1.4075 1.3928 1.0923 1.3965 1.0891 1.3966 1.0894 1.397 1.0896 1.397 1.0894 1.3907 1.0892 1.4037 1.0885 1.0909 1.3989 1.089 1.3988 1.0888 1.3985 1.089 1.3985 1.089 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 6 2 2 7 2 2 10 3 3 7 4 4 6 3 3 12 4 4 13 1 1 5 5 5 17 8 8 19 9 9 20 8 8 21 9 9 22 10 10 18 11 11 18 16 16 17 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 4 5 5 6 8 8 7 9 9 10 11 11 7 25 25 6 26 26 12 14 14 13 15 15 5 16 16 17 27 27 19 28 28 20 29 29 21 30 30 22 31 31 18 32 32 18 33 33 17 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 112.7355 108.6925 125.8861 125.4058 107.3952 124.2519 128.3522 107.4921 124.1654 128.3405 121.0121 120.046 118.9346 108.2321 125.901 125.863 108.1839 125.9096 125.9037 119.0862 121.2334 119.6686 119.0749 121.2079 119.7043 124.3641 114.8387 120.7936 120.1485 119.2957 120.5535 120.0011 119.8897 120.1087 119.9864 119.7843 120.2293 119.9744 119.9508 120.0743 119.9514 120.036 120.0122 119.116 118.9561 121.9279 120.3551 119.8536 119.7911 120.6517 119.6732 119.675 120.2027 119.8428 119.9544 120.2005 119.8356 119.9638 120.2501 119.7839 119.966 120.2487 119.7697 119.9814 119.9017 120.0385 120.0597 119.9082 120.0422 120.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 25 25 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 1 1 5 5 5 5 27 27 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 5 16 6 8 6 8 7 9 7 9 10 11 10 11 7 25 7 25 12 14 12 14 6 26 6 26 13 15 13 15 1 16 1 16 17 27 17 27 4 26 4 26 19 28 19 28 21 30 21 30 20 29 20 29 22 31 22 31 18 32 18 32 18 33 18 33 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 17 34 17 34 16 34 16 34 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 40 -5.7996 174.8825 0.6329 -179.0937 179.2544 -0.4722 -0.3767 -179.8988 -179.0065 1.4714 65.3732 -115.6193 -116.2289 62.7785 -0.6418 -179.9577 179.07 -0.2459 -133.3129 47.9369 47.0198 -131.7304 -0.0223 -179.4453 179.4736 0.0506 -131.9691 49.3404 48.612 -130.0785 -0.0324 179.2471 -179.0507 0.2288 -179.1255 0.314 -0.0975 179.342 0.4161 179.8392 179.7324 -0.8446 -179.0814 0.6704 -0.3113 179.4406 179.1522 -0.5684 0.4091 -179.3114 -178.8817 1.1631 -0.1711 179.8736 178.9281 -0.8559 0.2457 -179.5383 179.1279 -0.8147 -0.2166 179.8407 -0.043 179.7914 -179.4754 0.3589 0.0006 -179.944 -179.7507 0.3047 -0.0108 179.9745 179.9442 -0.0704 -0.1971 179.8897 179.5231 -0.3901 -0.1389 179.9964 179.6452 -0.2195 0.0731 -179.9057 -179.986 0.0351 0.0561 -179.965 -179.7783 0.2005 0.2132 -179.8437 -179.8422 0.1009 0.1187 -179.989 -179.8666 0.0257 -0.1148 179.9421 179.7982 -0.1449 -0.0436 -179.9359 179.8208 -0.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 14153 LenP2D= 45346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.71D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00784 0.01275 0.01306 0.01362 0.01605 0.01699 0.01743 0.01771 0.01880 0.01887 0.01934 0.01996 0.02017 0.02021 0.02032 0.02061 0.02067 0.02069 0.02072 0.02075 0.02080 0.02100 0.02102 0.02104 0.02106 0.02107 0.02113 0.02114 0.02115 0.02119 0.02120 0.02122 0.02126 0.02129 0.02154 0.02357 0.03413 0.04453 0.14906 0.15676 0.15921 0.15977 0.15996 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16015 0.16045 0.16517 0.20375 0.21871 0.21999 0.22001 0.22004 0.22091 0.22586 0.22858 0.23478 0.23584 0.24436 0.24753 0.24914 0.24961 0.24982 0.25274 0.27792 0.33429 0.34554 0.34714 0.34829 0.34893 0.34917 0.34927 0.34932 0.34935 0.34947 0.34991 0.35003 0.35019 0.35070 0.35289 0.36559 0.36875 0.36980 0.37504 0.38670 0.40209 0.40418 0.41236 0.41309 0.41491 0.41564 0.41636 0.42259 0.42642 0.44179 0.44580 0.44847 0.45128 0.45323 0.45354 0.45475 0.45713 0.45931 0.46025 0.46164 0.46209 0.46691 0.48609 0.49905 0.50625 RFO step: Lambda=-1.86477379D-07. 1 2 0.00139407 0.00000082 0.00000036 0.00000012 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 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 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 2.63770 1.87693 2.69132 2.67951 2.72793 2.66105 2.78971 2.65931 2.78776 2.68976 2.66852 2.69416 2.05767 2.05742 2.69521 2.69198 2.69296 2.69121 2.67069 2.66570 2.06893 2.66336 2.07115 2.66481 2.07073 2.66634 2.06640 2.66629 2.06716 2.66444 2.06717 2.67769 2.06807 2.06997 2.67372 2.07075 2.67342 2.07090 2.67152 2.07073 2.67244 2.07068 2.07014 2.07033 1.93269 1.90576 2.19009 2.18732 1.86471 2.18989 2.22694 1.86871 2.19011 2.22365 2.08030 2.11075 2.09184 1.89282 2.17659 2.21255 1.89262 2.17574 2.21362 2.06776 2.15366 2.06092 2.06884 2.15101 2.06236 2.13921 2.05162 2.09217 2.10012 2.07150 2.11152 2.11321 2.07999 2.08990 2.11222 2.07822 2.09258 2.10606 2.09593 2.08093 2.10641 2.09603 2.08053 2.09098 2.06733 2.12487 2.08696 2.09417 2.10206 2.10427 2.08337 2.09555 2.09876 2.08820 2.09615 2.09866 2.08852 2.09596 2.10583 2.08316 2.09414 2.10444 2.08401 2.09468 2.08151 2.10081 2.10086 2.08224 2.10075 2.10020 -0.13800 3.02401 0.00426 -3.07959 3.14084 0.05699 0.00628 -3.09697 -3.13031 0.04963 1.16342 -2.00437 -1.98398 1.13142 -0.01309 -3.10468 3.06915 -0.02244 -2.57771 0.60897 0.63366 -2.46285 -0.01434 -3.10636 3.08795 -0.00407 -2.52659 0.66332 0.66115 -2.43213 0.00070 3.12142 -3.11498 0.00573 -3.11459 0.01600 0.00064 3.13123 0.01727 3.10792 3.10755 -0.08499 -3.09865 0.05769 0.00029 -3.12656 3.10661 -0.00972 0.00993 -3.10640 -3.09571 0.06581 0.00004 -3.12162 3.10050 -0.01844 0.00705 -3.11189 3.11474 -0.02310 -0.00700 3.13834 -0.00567 3.13561 -3.13600 0.00528 -0.01026 -3.13914 3.11651 -0.01237 -0.00713 -3.13803 3.11437 -0.01653 -0.01030 -3.14087 3.10624 -0.02432 -0.00713 -3.13808 3.11200 -0.01894 0.00195 -3.13953 3.13967 -0.00182 0.00439 -3.13730 -3.13688 0.00460 0.00995 -3.13235 3.13877 -0.00353 0.00710 -3.13590 3.13795 -0.00504 0.00024 -3.14065 3.13073 -0.01015 -0.00003 -3.14022 3.13085 -0.00934 0.00006 0.00001 0.00003 0.00005 0.00009 -0.00005 0.00004 -0.00003 0.00004 0.00007 -0.00003 0.00005 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00004 0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 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0.00002 0.00004 0.00004 0.00032 0.00004 -0.00018 0.00015 0.00004 -0.00015 0.00008 -0.00007 0.00031 -0.00024 0.00000 -0.00011 0.00010 -0.00006 0.00002 0.00002 0.00004 0.00001 -0.00004 0.00008 -0.00012 0.00003 -0.00018 0.00025 -0.00010 0.00017 0.00002 -0.00020 0.00005 -0.00010 0.00005 -0.00003 -0.00008 0.00011 0.00006 -0.00009 0.00003 0.00003 -0.00004 0.00001 0.00007 0.00006 -0.00013 0.00015 -0.00026 0.00011 -0.00007 0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00007 -0.00002 0.00009 -0.00001 -0.00007 0.00008 0.00004 -0.00008 0.00004 -0.00002 -0.00004 0.00006 0.00091 0.00109 0.00034 0.00079 0.00075 0.00120 -0.00017 -0.00045 -0.00057 -0.00086 0.00041 0.00024 0.00088 0.00071 -0.00038 0.00004 -0.00085 -0.00043 -0.00066 -0.00024 -0.00011 0.00031 -0.00007 -0.00023 0.00023 0.00007 -0.00013 0.00063 -0.00048 0.00028 -0.00012 -0.00030 0.00005 -0.00014 0.00015 0.00022 -0.00002 0.00005 0.00029 0.00046 -0.00015 0.00002 0.00010 0.00024 -0.00030 -0.00015 -0.00016 -0.00004 0.00025 0.00037 0.00033 0.00059 -0.00038 -0.00013 -0.00048 -0.00017 0.00028 0.00060 -0.00002 -0.00001 0.00015 0.00017 0.00016 0.00013 0.00009 0.00005 0.00019 0.00024 0.00004 0.00010 0.00025 0.00028 -0.00001 0.00002 -0.00009 0.00005 -0.00021 -0.00007 -0.00005 0.00010 -0.00036 -0.00022 -0.00001 -0.00003 -0.00002 -0.00004 -0.00015 -0.00013 -0.00011 -0.00009 -0.00002 -0.00001 -0.00008 -0.00006 -0.00001 -0.00010 -0.00004 -0.00013 -0.00002 -0.00004 -0.00017 -0.00019 -0.00009 0.00000 -0.00024 -0.00015 0.00005 -0.00001 0.00004 0.00011 0.00021 -0.00008 0.00009 -0.00004 0.00011 0.00008 -0.00005 0.00011 0.00008 0.00008 -0.00005 0.00004 0.00003 0.00006 0.00003 -0.00003 0.00003 0.00000 0.00006 -0.00002 0.00005 -0.00002 0.00004 0.00000 0.00000 -0.00008 0.00006 0.00012 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00004 0.00004 0.00017 -0.00004 -0.00011 0.00015 0.00007 -0.00022 0.00012 -0.00003 0.00017 -0.00014 0.00003 -0.00013 0.00010 -0.00005 -0.00008 0.00009 0.00004 -0.00008 0.00003 0.00010 -0.00014 0.00004 -0.00010 0.00016 -0.00007 0.00013 0.00005 -0.00018 0.00003 -0.00011 0.00008 -0.00002 -0.00009 0.00011 0.00005 -0.00010 0.00005 0.00001 -0.00006 0.00005 0.00005 0.00003 -0.00008 0.00013 -0.00022 0.00008 -0.00007 0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00006 -0.00002 -0.00005 0.00007 0.00004 -0.00007 0.00003 0.00000 -0.00005 0.00005 0.00037 0.00077 0.00056 0.00102 0.00050 0.00096 -0.00007 -0.00031 -0.00001 -0.00025 0.00100 0.00084 0.00094 0.00077 -0.00082 0.00004 -0.00131 -0.00045 -0.00072 -0.00055 -0.00016 0.00002 -0.00044 -0.00024 -0.00018 0.00002 0.00009 0.00064 -0.00020 0.00035 0.00018 -0.00024 0.00034 -0.00007 0.00010 0.00021 -0.00007 0.00004 0.00079 0.00058 -0.00010 -0.00031 0.00004 0.00019 -0.00013 0.00002 -0.00005 0.00005 0.00013 0.00022 0.00025 0.00047 -0.00026 -0.00004 -0.00034 0.00000 0.00021 0.00055 -0.00027 -0.00022 0.00012 0.00017 0.00015 0.00012 0.00004 0.00001 0.00010 0.00015 -0.00006 -0.00001 0.00016 0.00018 -0.00007 -0.00004 -0.00009 0.00005 -0.00018 -0.00005 -0.00005 0.00006 -0.00038 -0.00027 -0.00004 -0.00003 -0.00009 -0.00009 -0.00010 -0.00010 -0.00007 -0.00007 -0.00005 0.00005 -0.00011 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00005 -0.00006 -0.00009 -0.00019 -0.00006 -0.00004 -0.00018 -0.00015 2.63774 1.87693 2.69137 2.67963 2.72815 2.66097 2.78980 2.65927 2.78787 2.68984 2.66846 2.69427 2.05775 2.05750 2.69516 2.69202 2.69299 2.69126 2.67072 2.66566 2.06896 2.66336 2.07121 2.66479 2.07078 2.66632 2.06645 2.66629 2.06716 2.66436 2.06723 2.67781 2.06807 2.06998 2.67374 2.07078 2.67345 2.07092 2.67157 2.07074 2.67247 2.07069 2.07018 2.07037 1.93286 1.90572 2.18998 2.18748 1.86477 2.18968 2.22707 1.86868 2.19028 2.22351 2.08033 2.11062 2.09194 1.89277 2.17652 2.21264 1.89266 2.17567 2.21365 2.06786 2.15352 2.06096 2.06874 2.15117 2.06229 2.13933 2.05167 2.09199 2.10015 2.07139 2.11160 2.11318 2.07990 2.09001 2.11227 2.07811 2.09263 2.10606 2.09587 2.08098 2.10646 2.09606 2.08045 2.09112 2.06711 2.12495 2.08689 2.09419 2.10210 2.10426 2.08336 2.09557 2.09875 2.08822 2.09614 2.09865 2.08853 2.09595 2.10578 2.08315 2.09421 2.10442 2.08396 2.09475 2.08155 2.10074 2.10089 2.08223 2.10070 2.10025 -0.13763 3.02479 0.00482 -3.07857 3.14134 0.05795 0.00621 -3.09728 -3.13032 0.04937 1.16442 -2.00353 -1.98304 1.13219 -0.01391 -3.10464 3.06784 -0.02289 -2.57843 0.60842 0.63350 -2.46284 -0.01478 -3.10660 3.08777 -0.00405 -2.52650 0.66396 0.66094 -2.43178 0.00088 3.12118 -3.11464 0.00566 -3.11449 0.01621 0.00057 3.13127 0.01806 3.10850 3.10745 -0.08530 -3.09861 0.05788 0.00015 -3.12654 3.10656 -0.00968 0.01006 -3.10618 -3.09546 0.06628 -0.00022 -3.12166 3.10016 -0.01844 0.00726 -3.11134 3.11447 -0.02332 -0.00688 3.13851 -0.00552 3.13573 -3.13596 0.00529 -0.01016 -3.13898 3.11645 -0.01237 -0.00698 -3.13785 3.11430 -0.01657 -0.01039 -3.14082 3.10606 -0.02437 -0.00719 -3.13801 3.11162 -0.01921 0.00192 -3.13957 3.13958 -0.00191 0.00430 -3.13741 -3.13695 0.00453 0.00990 -3.13229 3.13867 -0.00353 0.00711 -3.13591 3.13794 -0.00509 0.00028 -3.14071 3.13065 -0.01034 -0.00009 -3.14025 3.13067 -0.00949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.006108 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.791242e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 10 41 3 4 5 6 8 7 9 10 11 7 25 26 12 14 13 15 16 17 27 19 28 20 29 21 30 22 31 18 32 18 33 34 23 35 24 36 23 37 24 38 39 40 1.3958 0.9932 1.4242 1.4179 1.4436 1.4082 1.4763 1.4072 1.4752 1.4234 1.4121 1.4257 1.0889 1.0887 1.4262 1.4245 1.4251 1.4241 1.4133 1.4106 1.0948 1.4094 1.096 1.4102 1.0958 1.411 1.0935 1.4109 1.0939 1.41 1.0939 1.417 1.0944 1.0954 1.4149 1.0958 1.4147 1.0959 1.4137 1.0958 1.4142 1.0958 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 3 3 4 2 2 6 2 2 7 2 2 10 3 3 7 4 4 6 3 3 12 4 4 13 1 1 5 5 5 17 8 8 19 9 9 20 8 8 21 9 9 22 10 10 18 11 11 18 16 16 17 12 12 23 13 13 24 14 14 23 15 15 24 19 19 21 20 20 22 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 4 5 5 6 8 8 7 9 9 10 11 11 7 25 25 6 26 26 12 14 14 13 15 15 5 16 16 17 27 27 19 28 28 20 29 29 21 30 30 22 31 31 18 32 32 18 33 33 17 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 110.735 109.1921 125.4828 125.3244 106.8399 125.4716 127.5944 107.0691 125.484 127.4056 119.1925 120.937 119.8535 108.4508 124.7097 126.7697 108.4392 124.6609 126.8313 118.474 123.3957 118.0819 118.5358 123.2439 118.1646 122.5675 117.5494 119.8728 120.3279 118.688 120.9811 121.0778 119.1746 119.7422 121.0213 119.073 119.8958 120.6681 120.0879 119.2284 120.6884 120.0936 119.2055 119.8046 118.4491 121.746 119.574 119.9869 120.4391 120.5656 119.3681 120.0663 120.2503 119.6453 120.1004 120.2442 119.6633 120.0896 120.6553 119.3563 119.9854 120.5756 119.4051 120.0165 119.2616 120.3677 120.3706 119.3034 120.3639 120.3326 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 41 41 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 25 25 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 1 1 5 5 5 5 27 27 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 5 16 6 8 6 8 7 9 7 9 10 11 10 11 7 25 7 25 12 14 12 14 6 26 6 26 13 15 13 15 1 16 1 16 17 27 17 27 4 26 4 26 19 28 19 28 21 30 21 30 20 29 20 29 22 31 22 31 18 32 18 32 18 33 18 33 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 17 34 17 34 16 34 16 34 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 -7.9069 173.2631 0.2442 -176.4473 179.9569 3.2655 0.3599 -177.4433 -179.3534 2.8433 66.6589 -114.8421 -113.6737 64.8254 -0.7501 -177.885 175.8491 -1.2857 -147.6916 34.8913 36.306 -141.1111 -0.8217 -177.9814 176.9264 -0.2333 -144.763 38.0053 37.8809 -139.3508 0.0403 178.844 -178.4753 0.3284 -178.4527 0.9168 0.0365 179.406 0.9896 178.0707 178.0493 -4.8696 -177.5394 3.3052 0.0164 -179.1389 177.9955 -0.5572 0.5689 -177.9837 -177.3714 3.7705 0.0025 -178.8556 177.6453 -1.0565 0.404 -178.2979 178.4616 -1.3235 -0.4013 179.8136 -0.325 179.6571 -179.6798 0.3022 -0.5877 -179.8592 178.5629 -0.7086 -0.4087 -179.796 178.44 -0.9472 -0.5904 -179.9586 177.9746 -1.3937 -0.4087 -179.7985 178.3045 -1.0852 0.112 -179.882 179.8898 -0.1041 0.2518 -179.7543 -179.7302 0.2637 0.5703 -179.4704 179.8385 -0.2022 0.4067 -179.6737 179.7913 -0.2891 0.0135 -179.9458 179.3778 -0.5815 -0.0016 -179.9212 179.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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2.402161 3.767588 4.581371 4.810946 2.455023 5.834419 5.949495 4.585866 5.051852 1.413270 2.830216 5.607007 6.383769 4.200165 4.430083 0.000000 4.227748 3.774488 4.840315 4.569524 2.448597 5.970311 5.834565 5.093983 4.544141 2.832988 1.410627 6.438150 5.536165 4.466714 4.170039 2.455143 0.000000 3.697453 4.266296 5.231103 5.208189 2.823056 6.469992 6.458379 5.291045 5.243831 2.442578 2.443502 6.480030 6.412615 4.661475 4.618387 1.409959 1.416973 0.000000 4.833735 5.000355 3.799576 6.101785 5.399402 4.483602 5.843468 2.468968 7.495246 5.302704 6.360801 1.409388 8.558798 2.824783 8.026838 6.192905 7.124223 7.042061 0.000000 6.896639 4.985710 6.095324 3.798523 5.372350 5.840265 4.484151 7.482804 2.467914 6.330499 5.248768 8.565752 1.410158 7.991668 2.824378 7.064767 6.107497 6.961906 9.889641 0.000000 4.591244 4.553851 3.837217 5.886084 4.405545 4.990154 6.093839 2.463851 7.085307 4.421840 4.923782 2.815980 8.167736 1.410967 7.480001 4.947247 5.406865 5.410356 2.440459 9.397425 0.000000 5.484168 4.556978 5.893198 3.834818 4.415145 6.090324 4.979301 7.098770 2.463718 4.914273 4.408942 8.203591 2.817201 7.474808 1.410939 5.363077 4.897028 5.350778 9.432850 2.441264 8.803987 0.000000 5.089599 5.322761 4.333155 6.581168 5.401121 5.276640 6.552501 2.858425 7.892226 5.277382 6.130484 2.448960 8.982228 2.454278 8.334526 5.907128 6.686000 6.577240 1.414871 10.269851 1.413710 9.707246 0.000000 6.701551 5.316274 6.581146 4.330815 5.390454 6.548389 5.270131 7.892359 2.857156 6.110079 5.238755 9.004503 2.449417 8.312629 2.453703 6.631298 5.830871 6.500665 10.288386 1.414714 9.687805 1.414195 10.602666 0.000000 5.080465 3.324948 2.216928 3.351721 4.679717 1.088871 2.253165 2.941739 4.750064 5.374332 5.630547 3.005632 5.330593 4.224067 5.825323 6.751598 6.957008 7.432663 4.287194 6.719511 5.214687 7.118318 5.251539 7.512063 0.000000 5.561327 3.321440 3.352782 2.215490 4.674286 2.253646 1.088741 4.753073 2.935596 5.605297 5.380047 5.334219 3.017050 5.830734 4.202231 6.928470 6.744166 7.412256 6.723205 4.292106 7.124169 5.193938 7.517821 5.240810 2.731151 0.000000 4.629864 2.694220 3.745293 3.135229 2.162647 4.547285 4.247022 4.394612 3.254124 3.438015 1.094830 5.813608 3.971911 4.094656 3.578598 3.924869 2.185976 3.443987 6.740844 4.802123 5.331467 4.475116 6.546060 5.023217 5.514544 5.063486 0.000000 4.280364 4.005939 2.686796 4.735193 4.880757 2.838301 4.177055 2.181603 6.159162 4.963227 6.061115 1.096004 7.135461 3.438496 6.824818 6.190977 7.103410 7.151420 2.172612 8.479153 3.911860 8.220364 3.439742 8.966643 2.513980 4.912580 6.341495 0.000000 6.482161 3.977981 4.715901 2.684653 4.835290 4.171951 2.849468 6.127120 2.179247 6.018787 4.903063 7.116580 1.095785 6.773966 3.437046 7.044483 6.113612 7.080439 8.450907 2.174776 8.166675 3.912820 8.923690 3.440970 4.909220 2.550664 4.275509 6.984406 0.000000 3.845638 2.942897 2.799992 4.245408 2.601773 4.079945 4.782489 2.187897 5.252872 3.137130 2.844968 3.442333 6.283022 1.093494 5.653490 3.764480 3.530224 3.930264 3.917786 7.435599 2.166405 6.908182 3.437342 7.714603 4.687418 5.839421 3.166412 4.351845 6.359139 0.000000 3.318369 2.960505 4.260927 2.796214 2.648256 4.779417 4.064589 5.282642 2.187917 2.852099 3.169599 6.332553 3.442164 5.670627 1.093892 3.509638 3.766931 3.910588 7.487892 3.917892 6.932648 2.166459 7.755798 3.437369 5.833801 4.659156 3.655432 6.420795 4.350042 5.246755 0.000000 2.594775 4.631297 5.309295 5.669405 3.436528 6.553654 6.740702 5.175238 5.917025 2.160295 3.923863 5.998273 7.282386 4.821343 5.186605 1.093897 3.456407 2.192629 6.448622 7.921486 5.361334 6.050497 6.161992 7.389140 7.412222 7.706793 5.018361 6.552433 7.977841 4.554769 4.172224 0.000000 5.321973 4.656826 5.719982 5.319232 3.439054 6.786582 6.578454 5.975303 5.147393 3.927352 2.175008 7.348193 5.936997 5.241832 4.797080 3.447119 1.094374 2.185566 7.990120 6.362578 6.108854 5.307290 7.454056 6.079181 7.762060 7.429695 2.521188 8.047265 6.487834 4.219074 4.560568 4.365419 0.000000 4.568962 5.361628 6.304408 6.280281 3.918432 7.560045 7.547455 6.273646 6.222719 3.431755 3.437443 7.414691 7.343449 5.534998 5.483195 2.168570 2.182409 1.095382 7.860002 7.771792 6.113185 6.040562 7.279296 7.190528 8.512727 8.490099 4.354155 8.124548 8.051869 4.806440 4.775083 2.522832 2.520203 0.000000 5.593727 5.921217 4.664904 6.933880 6.396621 5.151019 6.539087 3.456752 8.345743 6.225159 7.416982 2.171394 9.389386 3.920555 8.888622 7.117114 8.184127 8.042082 1.095795 10.731217 3.436517 10.296397 2.181224 11.148630 4.778094 7.331859 7.799225 2.495154 9.248148 5.013562 8.340304 7.277779 9.068203 8.839955 0.000000 7.954339 5.902902 6.924077 4.664661 6.361705 6.536494 5.155588 8.326202 3.455950 7.382809 6.160863 9.388478 2.172343 8.844579 3.920226 8.120004 7.020593 7.954176 10.721232 1.095871 10.249897 3.437222 11.118631 2.181030 7.329329 4.792334 5.593271 9.269842 2.498724 8.279629 5.013754 8.996650 7.177800 8.743456 11.548575 0.000000 5.225728 5.243000 4.720220 6.595037 4.858806 5.922060 6.934100 3.450850 7.683986 4.855312 5.115421 3.911732 8.748077 2.169676 7.998603 5.102644 5.358161 5.345644 3.435900 9.913834 1.095782 9.256219 2.178933 10.148507 6.204820 7.977217 5.526152 5.007626 8.781062 2.482214 7.442360 5.497130 5.919743 5.897266 4.346242 10.760237 0.000000 5.668938 5.251899 6.606405 4.717614 4.882180 6.930403 5.908348 7.706373 3.450932 5.117150 4.857223 8.794461 3.912920 8.003915 2.170158 5.323098 5.066588 5.294939 9.962778 3.436687 9.268916 1.095754 10.182142 2.179681 7.970478 6.177856 5.095955 8.844174 5.008554 7.427577 2.482757 5.868670 5.451403 5.828921 10.821322 4.346887 9.666911 0.000000 5.984501 6.400430 5.428518 7.672894 6.398044 6.347235 7.640304 3.953887 8.971742 6.186524 7.061758 3.442728 10.066628 3.446858 9.377791 6.670854 7.495994 7.307622 2.183817 11.346951 2.182801 10.739363 1.095469 11.659185 6.259434 8.594359 7.495970 4.345334 10.005001 4.339591 8.764343 6.822284 8.214150 7.905332 2.518247 12.196725 2.515240 11.177751 0.000000 7.649533 6.394392 7.673193 5.426263 6.388124 7.636023 6.340404 8.972424 3.952723 7.043179 6.146146 10.090656 3.443350 9.355349 3.446356 7.440152 6.589654 7.226391 11.367465 2.183719 10.719285 2.182916 11.659882 1.095570 8.588171 6.247921 5.929883 10.050641 4.347193 8.721733 4.339677 8.149473 6.728300 7.808818 12.229796 2.517940 11.142252 2.515646 12.708570 0.000000 0.993230 2.402807 2.490641 3.324528 2.532358 3.410161 3.830464 2.777422 4.227224 1.979005 3.932852 3.337986 5.590657 3.501238 4.212752 3.241921 4.697230 4.417160 4.354502 6.647701 4.472111 5.540562 4.842064 6.635025 4.143316 4.762587 4.641311 3.450488 5.982867 3.769281 3.443556 3.565185 5.776938 5.372700 5.079876 7.662404 5.265458 5.888701 5.812704 7.640327 0.000000 0.4401933 0.1750258 0.1405958 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 14088 LenP2D= 45003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.826699221608 -976.889434629012 -0.062735407404 -977.083682991154 -0.194248362141 -976.571821949420 0.511861041733 -977.156261292144 -0.584439342723 -977.198581826387 -0.042320534244 -977.199799692509 -0.001217866122 -977.199882651787 -0.000082959278 -977.199885723783 -0.000003071996 -977.199991440888 -0.000105717106 -977.199999967767 -0.000008526878 -977.199997007797 0.000002959970 -977.200000634455 -0.000003626659 -977.200000727875 -0.000000093420 -977.200000729586 -0.000000001711 -977.200000729598 -0.000000000012 -977.200000729667 -0.000000000069 -977.200000730 17 9.731142722337e+02 -6.099524774783e+03 2.235473660039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. -3.98294422e-02 -2.05369436e-01 -3.17589924e-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 35 36 37 38 39 40 41 8 7 6 6 6 6 6 6 6 6 6 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 0.007800544 0.020373339 0.021038532 0.000090114 0.002324348 0.002419930 -0.000909006 0.003158672 0.003550532 0.000734779 0.002584403 -0.000798564 -0.000132098 -0.000574123 -0.003000192 -0.003085743 -0.003928422 0.002698470 0.002974796 -0.004789479 -0.003488139 -0.011168733 0.002685189 -0.001074516 0.011541305 0.003157668 0.000948516 -0.002008891 -0.005861116 -0.006355035 -0.000947468 0.007449045 -0.002924185 0.001844665 0.005198759 0.003966329 -0.000660957 0.005953821 -0.003414235 -0.001901633 -0.006685338 -0.005447189 0.001416583 -0.006149979 0.004388558 0.000982936 0.000289725 0.002010868 -0.004511076 -0.007089856 -0.009645593 -0.001142243 -0.012044180 -0.002782792 0.006462980 0.004951481 0.006645722 -0.006316878 0.005215948 -0.006459843 0.001574782 -0.007169189 -0.006905588 -0.001759944 -0.007705386 0.006750582 0.010573029 -0.003583980 0.000707905 -0.010516846 -0.003461852 -0.000994902 0.008936061 0.008465511 0.000080727 -0.008908740 0.008586887 0.000472754 -0.000139630 0.001800022 -0.000713757 -0.002374364 0.002670052 0.003086815 0.002354413 0.002347209 -0.002540728 -0.001664985 -0.000652746 -0.002475645 0.001925186 -0.001074138 0.002794279 0.001161440 -0.000327456 0.002776576 -0.001593194 -0.001645380 -0.003699111 0.000038649 -0.003233042 -0.000102662 0.002928726 0.001584049 0.003319874 -0.002985375 0.001888481 -0.003355146 0.001426749 -0.002983302 -0.003141550 -0.001568354 -0.003230477 0.002895456 0.004764845 -0.001733616 0.000286771 -0.004923814 -0.001711733 -0.000434853 -0.000312609 -0.005049817 -0.001084968 0.021038532 0.005160496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.208379781594 -977.208398295012 -0.000018513417 -977.208397602008 0.000000693004 -977.208398483381 -0.000000881373 -977.208398503140 -0.000000019759 -977.208398511232 -0.000000008092 -977.208398511418 -0.000000000186 -977.208398511495 -0.000000000077 -977.208398511519 -0.000000000024 -977.208398512 9 9.721460889369e+02 -6.057358365608e+03 2.214880400072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. (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 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 -18.796011 -14.062973 -9.977734 -9.956627 -9.940727 -9.939547 -9.925541 -9.922973 -9.918757 -9.917783 -9.912714 -9.911773 -9.907872 -9.907356 -9.906897 -9.906786 -9.906414 -9.905988 -9.905711 -9.905640 -9.905610 -9.904991 -9.896890 -9.895280 -0.978459 -0.911389 -0.789960 -0.781277 -0.775892 -0.736722 -0.713826 -0.686282 -0.683927 -0.675666 -0.674357 -0.665150 -0.634568 -0.581332 -0.565990 -0.561172 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85944 0.94813 0.89821 1.28571 1.05915 1.11413 0.49927 0.24845 0.36170 1.15918 0.83095 0.81460 0.78816 0.97291 0.97001 1.13736 0.13803 0.13180 0.44270 1.17432 0.81401 0.75250 0.35171 0.85004 0.87801 0.85809 -0.10080 -0.04400 0.24949 1.17433 0.81400 0.75632 0.34481 0.85516 0.87598 0.85155 -0.10557 -0.05384 0.23518 1.17427 0.81403 0.74888 0.36146 0.88141 0.79576 0.92654 0.24072 -0.07699 -0.08933 1.17432 0.81413 0.74464 0.55033 0.91142 0.91691 0.80705 0.08376 0.14184 0.26185 1.17431 0.81413 0.74449 0.54926 0.90916 0.91820 0.81035 0.08226 0.14000 0.26311 1.17434 0.81386 0.75106 0.45113 0.89065 0.87475 0.84151 -0.08065 -0.03832 0.01030 1.17434 0.81386 0.75237 0.45161 0.89202 0.88451 0.83057 -0.07988 -0.07299 0.03506 1.17444 0.81386 0.77248 0.33693 0.81118 0.93245 0.79163 0.17459 -0.02080 0.07541 1.17439 0.81400 0.75459 0.53927 0.77952 0.93132 0.90262 0.21387 0.05672 0.17584 1.17438 0.81401 0.75127 0.55815 0.91270 0.86669 0.83210 0.06351 0.22377 0.20887 1.17439 0.81400 0.75170 0.56128 0.91234 0.87946 0.81870 0.06512 0.21970 0.20933 1.17437 0.81394 0.75142 0.55881 0.92451 0.85773 0.83170 0.07374 0.15512 0.21583 1.17438 0.81394 0.75228 0.55363 0.92233 0.87013 0.81953 0.07830 0.14101 0.22295 1.17434 0.81409 0.74938 0.55440 0.80176 0.90020 0.92707 0.23474 0.08306 0.10442 1.17438 0.81418 0.75114 0.53467 0.79143 0.90885 0.91494 0.23656 0.00822 0.10731 1.17443 0.81415 0.75615 0.53733 0.76438 0.94362 0.89119 0.21190 0.12635 -0.01373 1.17441 0.81413 0.75438 0.52729 0.91839 0.85822 0.82836 0.06864 0.10858 0.18129 1.17441 0.81413 0.75416 0.52677 0.91688 0.87136 0.81681 0.06466 0.09809 0.19825 1.17441 0.81411 0.75448 0.53071 0.91015 0.86626 0.82829 0.00268 0.18630 0.17481 1.17441 0.81412 0.75438 0.52987 0.90945 0.88025 0.81512 0.01136 0.17773 0.18208 1.17442 0.81416 0.75499 0.53380 0.93005 0.85306 0.81934 0.14416 0.09081 0.12850 1.17442 0.81417 0.75489 0.53219 0.92900 0.86430 0.80911 0.14644 0.07005 0.14824 0.51383 0.22842 0.51376 0.22751 0.51300 0.22304 0.51647 0.24099 0.51622 0.24025 0.51639 0.22396 0.51695 0.22925 0.51047 0.23590 0.51499 0.25425 0.51532 0.25436 0.51613 0.25860 0.51618 0.25896 0.51622 0.25710 0.51619 0.25651 0.51585 0.25457 0.51592 0.25518 0.47463 0.14227 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 O N C C C C C C C C C 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 -0.406474 -0.385688 0.216620 0.252076 0.223254 -0.406255 -0.405264 0.311380 0.318526 0.137856 -0.342143 -0.405449 -0.406022 -0.357165 -0.348472 -0.343454 -0.241664 -0.205772 -0.233688 -0.235514 -0.242203 -0.248773 -0.243288 -0.242810 0.257745 0.258727 0.263963 0.242543 0.243531 0.259646 0.253802 0.253632 0.230760 0.230322 0.225278 0.224868 0.226678 0.227302 0.229584 0.228898 0.383106 0.00000 -5.98373504e-02 -1.93859681e-01 -4.23056772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1521 -0.4927 -1.0753 1.1926 -126.9694 -126.5406 -140.7649 1.1843 4.6540 4.2570 4.4556 4.8843 -9.3399 1.1843 4.6540 4.2570 0.3906 -11.0524 -12.4197 -5.3110 3.9452 -0.9997 -4.4051 2.2579 -1.4761 32.0534 -6463.1717 -2377.5948 -802.1304 23.6045 -130.0008 26.2441 -11.9044 -294.8294 21.8762 -1635.0618 -1374.6033 -551.9566 0.4712 -45.7763 20.5012 0 -977.2083985 5.13E-9 2.94E-5 3.3126071,3.6313931,-6.9440002,0.8805058,3.4601501,3.1649675 C01 [X(C22H17N1O1)] -0.0598374 -0.1938597 -0.4230568 @ 0.000003817 0.000001808 0.000038493 -0.000002741 0.000005250 -0.000025038 -0.000029529 0.000121370 -0.000006520 0.000011714 0.000081413 0.000022773 0.000016448 -0.000116908 -0.000056329 0.000016005 -0.000050145 0.000084106 -0.000024516 -0.000051847 -0.000061218 0.000060529 0.000016075 -0.000007401 -0.000004697 0.000008180 -0.000012554 0.000041193 -0.000018723 0.000056274 0.000001573 -0.000003576 0.000019364 0.000012344 -0.000025639 -0.000022495 -0.000035759 -0.000014069 0.000016528 0.000023248 -0.000023787 0.000001175 -0.000028389 -0.000017067 -0.000011785 -0.000048355 -0.000020500 -0.000108936 -0.000016540 0.000033755 -0.000045654 0.000022722 -0.000006298 0.000070683 0.000003900 -0.000006850 -0.000000066 0.000011911 0.000007843 0.000000244 -0.000021379 -0.000018452 -0.000002215 0.000006778 -0.000006784 0.000002416 -0.000015785 0.000022625 -0.000001595 0.000008411 0.000006957 0.000005148 0.000028785 0.000009172 0.000006830 -0.000022452 0.000014125 -0.000006373 0.000004937 0.000018131 -0.000001317 -0.000021713 0.000008606 0.000013437 0.000019595 0.000008383 -0.000008994 -0.000022552 -0.000000092 -0.000008906 -0.000004357 0.000000705 0.000008376 0.000005964 0.000006950 0.000025281 0.000003802 0.000002846 -0.000004359 -0.000000626 -0.000002443 -0.000002381 0.000004854 -0.000000470 0.000008569 -0.000004919 0.000005284 -0.000004719 -0.000003143 -0.000000365 -0.000004083 0.000005624 -0.000004343 0.000001628 0.000012768 -0.000002542 0.000012485 -0.000012813 0.000002069 -0.000011761 -0.000006655 0.000009351 0.000020889 294.2414999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,12,14,13,15,11,16,6,7,8,9,3,4,5,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s1s5;s5;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000265594 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,12,14,13,15,11,16,6,7,8,9,3,4,5,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s1s5;s5;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2272.inp" -scrdir="/scratch/" chk=000265594-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 000265594 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 16 14 12 12 12 12 12 12 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000144 0.000045 0.040650 0.015313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.870859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.1234659262 274 644 274 82 82 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 41 41 41 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 0 294.2414999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,12,14,13,15,11,16,6,7,8,9,3,4,5,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s1s5;s5;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880028 0.000000 3.239650 1.424187 0.000000 3.875899 1.417937 2.316584 0.000000 2.472476 1.443560 2.549295 2.541936 0.000000 4.297489 2.274471 1.408168 2.298282 3.673696 0.000000 4.617053 2.272064 2.299196 1.407246 3.670336 1.425689 0.000000 3.358225 2.578320 1.476250 3.741444 3.119633 2.588181 3.737688 0.000000 4.548666 2.572013 3.741830 1.475218 3.109587 3.735503 2.584328 5.104837 0.000000 1.395810 2.472685 3.245791 3.575541 1.423361 4.453140 4.609191 3.447477 4.071202 0.000000 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6.061115 1.096004 7.135461 3.438496 6.824818 6.190977 7.103411 7.151420 2.172612 8.479153 3.911860 8.220363 3.439742 8.966643 2.513979 4.912579 6.341495 0.000000 6.482162 3.977981 4.715901 2.684654 4.835290 4.171951 2.849468 6.127120 2.179248 6.018787 4.903063 7.116580 1.095784 6.773966 3.437046 7.044484 6.113613 7.080439 8.450908 2.174775 8.166675 3.912820 8.923690 3.440970 4.909220 2.550664 4.275509 6.984405 0.000000 3.845638 2.942897 2.799992 4.245407 2.601773 4.079945 4.782489 2.187897 5.252872 3.137130 2.844967 3.442333 6.283021 1.093495 5.653491 3.764480 3.530224 3.930264 3.917787 7.435598 2.166406 6.908182 3.437343 7.714603 4.687418 5.839421 3.166411 4.351845 6.359139 0.000000 3.318369 2.960505 4.260926 2.796213 2.648256 4.779416 4.064589 5.282641 2.187916 2.852098 3.169599 6.332553 3.442164 5.670627 1.093892 3.509638 3.766931 3.910588 7.487892 3.917893 6.932648 2.166460 7.755798 3.437370 5.833801 4.659155 3.655432 6.420795 4.350042 5.246755 0.000000 2.594775 4.631297 5.309295 5.669405 3.436529 6.553654 6.740702 5.175238 5.917025 2.160296 3.923864 5.998273 7.282386 4.821343 5.186605 1.093897 3.456407 2.192629 6.448622 7.921486 5.361335 6.050497 6.161991 7.389141 7.412222 7.706793 5.018362 6.552433 7.977841 4.554769 4.172224 0.000000 5.321974 4.656825 5.719982 5.319232 3.439055 6.786582 6.578453 5.975303 5.147392 3.927351 2.175008 7.348193 5.936997 5.241832 4.797080 3.447119 1.094373 2.185567 7.990120 6.362578 6.108855 5.307290 7.454056 6.079181 7.762060 7.429694 2.521188 8.047265 6.487835 4.219074 4.560568 4.365419 0.000000 4.568962 5.361629 6.304408 6.280281 3.918432 7.560045 7.547454 6.273646 6.222719 3.431756 3.437444 7.414691 7.343449 5.534998 5.483196 2.168570 2.182410 1.095382 7.860003 7.771792 6.113186 6.040563 7.279296 7.190529 8.512728 8.490099 4.354156 8.124549 8.051870 4.806440 4.775083 2.522832 2.520203 0.000000 5.593727 5.921217 4.664904 6.933880 6.396621 5.151020 6.539087 3.456753 8.345743 6.225160 7.416983 2.171394 9.389386 3.920555 8.888623 7.117115 8.184128 8.042082 1.095795 10.731217 3.436517 10.296397 2.181224 11.148631 4.778094 7.331859 7.799225 2.495155 9.248149 5.013562 8.340304 7.277780 9.068203 8.839956 0.000000 7.954339 5.902902 6.924077 4.664661 6.361704 6.536493 5.155588 8.326201 3.455950 7.382808 6.160862 9.388477 2.172343 8.844579 3.920225 8.120004 7.020593 7.954176 10.721232 1.095871 10.249897 3.437221 11.118630 2.181030 7.329329 4.792333 5.593271 9.269841 2.498724 8.279629 5.013754 8.996650 7.177800 8.743456 11.548575 0.000000 5.225728 5.243001 4.720220 6.595037 4.858807 5.922060 6.934100 3.450850 7.683987 4.855313 5.115422 3.911732 8.748077 2.169676 7.998604 5.102644 5.358162 5.345644 3.435900 9.913834 1.095782 9.256219 2.178932 10.148508 6.204820 7.977217 5.526152 5.007626 8.781063 2.482215 7.442360 5.497131 5.919744 5.897266 4.346241 10.760237 0.000000 5.668939 5.251899 6.606405 4.717614 4.882180 6.930402 5.908348 7.706372 3.450931 5.117150 4.857223 8.794461 3.912921 8.003915 2.170157 5.323098 5.066588 5.294939 9.962778 3.436687 9.268916 1.095755 10.182142 2.179681 7.970479 6.177856 5.095955 8.844173 5.008554 7.427577 2.482758 5.868670 5.451403 5.828921 10.821322 4.346887 9.666912 0.000000 5.984500 6.400430 5.428518 7.672894 6.398044 6.347236 7.640304 3.953887 8.971742 6.186524 7.061758 3.442729 10.066628 3.446857 9.377791 6.670854 7.495994 7.307621 2.183817 11.346950 2.182801 10.739363 1.095469 11.659186 6.259434 8.594358 7.495970 4.345334 10.005001 4.339592 8.764342 6.822284 8.214150 7.905332 2.518247 12.196725 2.515240 11.177751 0.000000 7.649533 6.394392 7.673193 5.426263 6.388124 7.636023 6.340403 8.972423 3.952722 7.043178 6.146145 10.090656 3.443351 9.355349 3.446355 7.440152 6.589654 7.226391 11.367465 2.183719 10.719285 2.182916 11.659881 1.095569 8.588171 6.247921 5.929883 10.050640 4.347193 8.721733 4.339677 8.149473 6.728300 7.808818 12.229796 2.517940 11.142252 2.515646 12.708570 0.000000 0.993230 2.402808 2.490640 3.324528 2.532358 3.410161 3.830464 2.777422 4.227224 1.979004 3.932852 3.337985 5.590658 3.501238 4.212753 3.241921 4.697231 4.417160 4.354502 6.647701 4.472111 5.540562 4.842064 6.635025 4.143317 4.762587 4.641311 3.450488 5.982867 3.769281 3.443555 3.565185 5.776938 5.372700 5.079876 7.662404 5.265458 5.888701 5.812704 7.640327 0.000000 C22H17NO 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 0 294.2414999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,12,14,13,15,11,16,6,7,8,9,3,4,5,10,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s3;s4;s1s5;s5;s8;s9;s8;s9;s10;s11;s16s17;s12;s13;s14;s15;s19s21;s20s22;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4401933 0.1750258 0.1405958 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= 15931 NPrTT= 82365 LenC2= 14088 LenP2D= 45003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.858480521212 -976.903995263173 -0.045514741961 -977.095320375136 -0.191325111964 -977.148836464014 -0.053516088878 -977.204643593942 -0.055807129927 -977.207963278954 -0.003319685012 -977.208082618616 -0.000119339663 -977.208150192238 -0.000067573622 -977.208152858350 -0.000002666111 -977.208347504532 -0.000194646182 -977.208356121819 -0.000008617287 -977.208354381366 0.000001740453 -977.208356399230 -0.000002017864 -977.208356452571 -0.000000053341 -977.208356453052 -0.000000000481 -977.208356453238 -0.000000000186 -977.208356453247 -0.000000000008 -977.208356453 17 9.721463973843e+02 -6.057359031916e+03 2.214880812152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 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= 790000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 9.66D+02 2.44D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.13D+02 3.02D+00. 123 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.87D-01 6.67D-02. 123 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.54D-04 1.08D-03. 96 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 7.40D-08 2.46D-05. 13 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 9.06D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.86D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.612 1.535 249.622 -15.913 -5.477 158.041 660.872 2.511 516.676 -61.315 -14.923 332.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7627.200S Mon Mar 5 01:30:37 2018 -18.79601 -14.06296 -9.97774 -9.95663 -9.94072 -9.93954 -9.92554 -9.92297 -9.91876 -9.91778 -9.91271 -9.91177 -9.90787 -9.90735 -9.90689 -9.90678 -9.90641 -9.90598 -9.90570 -9.90563 -9.90560 -9.90498 -9.89688 -9.89527 -0.97846 -0.91139 -0.78996 -0.78127 -0.77589 -0.73672 -0.71382 -0.68628 -0.68393 -0.67566 -0.67435 -0.66515 -0.63457 -0.58133 -0.56599 -0.56117 -0.55421 -0.54447 -0.53646 -0.52810 -0.51181 -0.48975 -0.48091 -0.46294 -0.44595 -0.43580 -0.42188 -0.41907 -0.40713 -0.40187 -0.39798 -0.39285 -0.38603 -0.37817 -0.37558 -0.37332 -0.36786 -0.36389 -0.35299 -0.35040 -0.34062 -0.33437 -0.32668 -0.31943 -0.31104 -0.30758 -0.30490 -0.30332 -0.30005 -0.29498 -0.25112 -0.24470 -0.22803 -0.22708 -0.22562 -0.22000 -0.20282 -0.17588 -0.06515 -0.05225 -0.04258 -0.03891 -0.03667 -0.03228 0.01435 0.03254 0.04304 0.08414 0.08444 0.09182 0.09378 0.10231 0.10427 0.11854 0.12552 0.12928 0.13070 0.13205 0.13386 0.13676 0.13906 0.14226 0.14909 0.15188 0.15941 0.16232 0.17504 0.17558 0.17959 0.18882 0.19383 0.19739 0.20662 0.21535 0.21807 0.22222 0.23234 0.24209 0.24496 0.24957 0.25434 0.26304 0.26824 0.26954 0.27425 0.27896 0.28531 0.29646 0.30275 0.31077 0.31281 0.31946 0.32424 0.32828 0.33727 0.33791 0.34468 0.34913 0.35604 0.35621 0.36019 0.36346 0.36677 0.36794 0.37082 0.37662 0.37962 0.38576 0.38713 0.39155 0.39500 0.39608 0.40349 0.40375 0.40833 0.41553 0.41868 0.42347 0.42918 0.43608 0.43991 0.44292 0.44648 0.45246 0.45956 0.46373 0.46739 0.48145 0.49160 0.49505 0.51091 0.51209 0.51780 0.52685 0.54080 0.54940 0.56316 0.58396 0.59454 0.59752 0.60062 0.60435 0.61496 0.61786 0.62089 0.62531 0.63337 0.63725 0.65444 0.65821 0.67213 0.68032 0.68889 0.69445 0.70095 0.70869 0.73018 0.74944 0.76352 0.78309 0.78796 0.80489 0.84272 0.86009 0.86524 0.90004 0.90930 0.91644 0.92355 0.93264 0.94211 0.94387 0.96122 0.97812 0.98764 0.98909 0.99593 1.00392 1.01745 1.03660 1.05495 1.07614 1.08016 1.09771 1.11630 1.12066 1.12624 1.14405 1.16467 1.18635 1.19109 1.19809 1.21250 1.24177 1.25498 1.27228 1.28877 1.32710 1.36657 1.37519 1.41155 1.47437 1.50526 1.51268 1.57554 1.75992 22.26616 22.34133 22.38601 22.49203 22.51323 22.53109 22.55484 22.55728 22.57290 22.58416 22.61405 22.62588 22.63512 22.65573 22.68491 22.68771 22.70191 22.71103 22.76197 22.76459 22.78132 22.78325 31.56468 41.53180 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 O N C C C C C C C C C 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 -0.406506 -0.385889 0.216728 0.252347 0.223454 -0.406289 -0.405300 0.311260 0.318560 0.137975 -0.342299 -0.405389 -0.406035 -0.357079 -0.348559 -0.343515 -0.241686 -0.205739 -0.233732 -0.235595 -0.242212 -0.248761 -0.243278 -0.242803 0.257728 0.258737 0.264008 0.242521 0.243530 0.259613 0.253803 0.253634 0.230752 0.230297 0.225288 0.224892 0.226677 0.227295 0.229581 0.228887 0.383102 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 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.023405 -0.385889 0.216728 0.252347 0.223454 -0.148561 -0.146563 0.311260 0.318560 0.137975 -0.078291 -0.162868 -0.162506 -0.097466 -0.094756 -0.089881 -0.010934 0.024558 -0.008443 -0.010703 -0.015535 -0.021466 -0.013698 -0.013916 0.00000 9.66835257e-02 2.00360215e-01 -4.12911874e-01 3.72612045e+02 1.53513770e+00 2.49621810e+02 -1.59132751e+01 -5.47703858e+00 1.58040717e+02 -9.9574 -5.0622 -0.0008 -0.0005 -0.0004 2.5120 29.7345 40.1800 44.8387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7163 40.0874 44.8126 52.3816 62.0689 66.0456 101.2909 125.5484 137.6424 184.9383 217.9882 236.6604 242.9025 294.3352 317.2450 339.2745 391.4465 404.0499 405.4763 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