Gaussian 09 GINC-KIMIK2069 CBGUSER 000292464 EM64L-G09RevD.01 10-Apr-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 249.16236099999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,12,6,7,5,10,8,3,9,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:35PNC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s1s6;s3;s2s8;s1;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s5;s5;s6;s6;s7;s7;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11152.inp" -scrdir="/scratch/" chk=000292464.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 000292464 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 31 14 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 30.9737634 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 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 2 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 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 1 1 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 5 7 10 4 9 26 4 5 8 6 20 21 7 22 23 24 25 9 11 12 13 14 15 27 16 28 17 29 18 30 16 31 32 19 33 19 34 35 1.9161 1.9203 1.8749 1.4185 1.4047 0.9995 1.3903 1.4752 1.4483 1.4913 1.1085 1.109 1.526 1.1158 1.113 1.1041 1.105 1.4359 1.4056 1.4085 1.3977 1.3969 1.386 1.0872 1.3848 1.0838 1.3999 1.0905 1.4004 1.0899 1.4182 1.0876 1.0891 1.3982 1.0884 1.3978 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 9 4 4 5 2 2 3 1 1 1 3 3 20 4 4 4 7 7 22 1 1 1 6 6 24 3 3 9 2 2 8 1 1 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 7 10 10 9 26 26 5 8 8 3 6 6 3 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 11 11 8 12 12 13 14 14 15 27 27 16 28 28 17 29 29 18 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 100.9769 102.7468 103.1314 108.3771 125.676 125.9417 128.1705 107.3374 124.4794 109.3735 120.7198 129.8887 108.6871 111.1081 108.7911 110.5658 111.0351 106.6422 112.6962 109.1453 110.237 110.7036 108.7119 105.0723 108.7515 109.0645 110.2531 110.7746 110.8291 107.1495 107.2752 133.7537 118.9712 107.6366 130.2735 122.0898 119.1043 120.3915 120.3527 118.8555 119.8383 121.3062 117.1174 121.0709 121.8117 119.7144 121.9163 118.3691 119.7065 121.9739 118.3195 121.3686 120.0448 118.5866 121.5976 119.8117 118.5907 120.2037 119.8618 119.9344 120.2183 119.8448 119.9368 119.8006 120.0885 120.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 9 9 26 26 4 4 26 26 5 5 8 8 4 4 4 8 8 8 4 4 5 5 2 2 2 3 3 3 4 4 4 22 22 22 23 23 23 3 3 11 11 3 3 9 9 2 2 8 8 1 1 14 14 1 1 13 13 8 8 27 27 9 9 28 28 10 10 29 29 10 10 30 30 11 11 31 31 13 13 33 33 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 4 4 4 4 9 9 9 9 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 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 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 3 20 21 3 20 21 6 24 25 6 24 25 13 14 13 14 3 6 3 6 8 12 8 12 2 6 2 6 1 20 21 1 20 21 9 11 9 11 7 22 23 7 22 23 1 24 25 1 24 25 1 24 25 2 12 2 12 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 16 31 16 31 15 32 15 32 19 33 19 33 19 34 19 34 12 32 12 32 18 35 18 35 17 35 17 35 41.6118 -80.2634 162.6315 147.9403 26.0651 -91.04 -60.0915 179.0024 61.6119 -166.1154 72.9785 -44.412 43.6425 -140.815 148.3118 -36.1457 -0.0772 178.5279 -179.2861 -0.6811 0.1337 -179.9771 179.3401 -0.7708 -178.7432 2.8198 -0.0108 -178.4479 -17.8008 104.4041 -137.4307 163.6672 -74.1279 44.0373 0.0924 -179.9267 178.8834 -1.1357 160.318 -76.2573 38.6631 -21.3971 102.0275 -143.052 50.4414 170.2902 -70.9101 -72.113 47.7357 166.5354 172.9566 -67.1946 51.605 -0.1393 179.9605 179.8764 -0.0237 -179.958 0.0379 0.0212 -179.983 -179.865 0.1622 0.0103 -179.9625 176.2345 -3.5875 0.6902 -179.1318 -176.1599 3.7229 -0.6734 179.2095 -0.0066 179.9678 179.9976 -0.0279 0.0051 -179.9786 179.9777 -0.006 -0.2711 179.8606 179.5572 -0.3111 0.2375 -179.8612 -179.6496 0.2517 -0.0071 179.9768 -179.9819 0.002 -0.1606 179.9956 179.7077 -0.1361 0.1775 -179.9787 -179.7237 0.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9901 LenP2D= 31616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00258 0.00728 0.01202 0.01377 0.01536 0.01548 0.01674 0.01717 0.01768 0.01947 0.02004 0.02043 0.02076 0.02092 0.02100 0.02104 0.02111 0.02120 0.02125 0.02140 0.02149 0.02182 0.02196 0.02223 0.03078 0.03974 0.04988 0.05432 0.05725 0.06400 0.06881 0.07479 0.08870 0.09236 0.09496 0.10137 0.11095 0.12698 0.15481 0.15937 0.15997 0.16000 0.16000 0.16001 0.16003 0.16006 0.16012 0.16127 0.17156 0.17737 0.18348 0.19889 0.21133 0.21943 0.22002 0.22014 0.22663 0.22734 0.23699 0.23851 0.24519 0.24634 0.25150 0.29227 0.31986 0.32236 0.32374 0.32715 0.32862 0.33197 0.33268 0.34371 0.34826 0.34925 0.35003 0.35018 0.35046 0.35108 0.35199 0.35255 0.35385 0.35570 0.36527 0.41269 0.41399 0.41627 0.41881 0.42117 0.42382 0.43949 0.44848 0.45643 0.45736 0.46271 0.46747 0.46953 0.47824 0.51144 RFO step: Lambda=-2.08232208D-07. 1 2 3 0.00183049 0.00000208 0.00000000 0.00000321 0.00000300 0.00000300 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 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 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 3.62913 3.64283 3.57353 2.66023 2.64651 1.92333 2.64436 2.85438 2.74546 2.85083 2.09460 2.08867 2.92459 2.09744 2.09748 2.08531 2.08856 2.72271 2.68211 2.66681 2.68195 2.68489 2.66326 2.07133 2.66650 2.07118 2.67260 2.07083 2.66907 2.07357 2.69488 2.07074 2.07077 2.67058 2.07137 2.67339 2.07127 2.07058 1.65724 1.77036 1.73343 1.91331 2.17895 2.19091 2.19771 1.86897 2.21647 1.90118 2.12962 2.25228 1.90874 1.90602 1.89271 1.94538 1.92825 1.88178 1.94795 1.91990 1.92445 1.91025 1.90098 1.85802 1.92046 1.89396 1.89474 1.92592 1.93587 1.89196 1.87447 2.33300 2.07572 1.86684 2.28043 2.13591 2.13656 2.07602 2.06774 2.07682 2.10571 2.10066 2.05020 2.12435 2.10864 2.10691 2.10034 2.07594 2.10933 2.09481 2.07902 2.11349 2.09025 2.07945 2.11423 2.08494 2.08402 2.10015 2.08771 2.09533 2.09795 2.08935 2.09586 2.08410 2.09997 2.09910 0.89461 -1.23846 2.99844 2.64979 0.51672 -1.52956 -1.16728 3.00710 0.95423 -2.95566 1.21872 -0.83415 0.48264 -2.74152 2.17619 -1.04797 -0.00119 3.12631 -3.14002 -0.01252 0.00129 3.14139 3.14010 -0.00299 -3.13229 0.02469 0.00058 -3.12562 -0.45469 1.65461 -2.53670 2.69733 -1.47656 0.61532 0.00021 3.14143 3.13296 -0.00900 2.90039 -1.25889 0.78512 -0.25837 1.86553 -2.37364 0.89011 2.97960 -1.20669 -1.23935 0.85013 2.94703 3.01897 -1.17473 0.92217 -0.00091 -3.14116 3.14099 0.00074 -3.14108 0.00196 0.00010 -3.14004 -3.14085 0.00234 -0.00096 -3.14095 3.07363 -0.06476 0.01422 -3.12416 -3.08365 0.04973 -0.02134 3.11204 -0.00069 3.14097 3.13946 -0.00207 0.00036 -3.14062 3.14036 -0.00062 0.00042 3.14155 3.13885 -0.00321 0.01383 -3.13439 -3.11963 0.01534 0.00046 3.14144 -3.14119 -0.00021 -0.00827 3.13920 3.13378 -0.00192 0.00121 3.13693 -3.13372 0.00199 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00016 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00015 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00004 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00007 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 0.00003 -0.00018 0.00004 0.00013 -0.00005 0.00002 -0.00007 0.00006 0.00000 -0.00004 0.00004 0.00001 -0.00021 0.00016 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00011 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0.00008 0.00003 0.00003 0.00001 -0.00059 -0.00058 -0.00068 -0.00075 -0.00073 -0.00083 0.00008 0.00013 0.00004 0.00010 -0.00084 -0.00053 -0.00005 0.00026 0.00125 0.00052 0.00046 -0.00027 0.00060 0.00027 0.00007 -0.00026 0.00008 0.00028 0.00013 0.00072 0.00092 0.00077 0.00069 0.00019 0.00015 -0.00035 -0.00118 -0.00132 -0.00128 -0.00081 -0.00095 -0.00091 0.00082 0.00074 0.00088 0.00084 0.00077 0.00090 0.00087 0.00079 0.00092 -0.00119 -0.00053 -0.00077 -0.00012 0.00066 0.00035 0.00011 -0.00020 0.00090 0.00061 0.00008 -0.00022 -0.00023 -0.00009 -0.00026 -0.00012 0.00018 0.00021 0.00025 0.00029 -0.00007 -0.00011 0.00023 0.00020 -0.00003 -0.00014 0.00026 0.00015 0.00011 0.00004 -0.00003 -0.00010 -0.00010 -0.00004 -0.00013 -0.00008 0.00003 0.00014 0.00007 0.00017 0.00005 -0.00010 0.00012 -0.00003 -0.00006 0.00010 -0.00011 0.00004 0.00000 0.00006 -0.00011 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00004 0.00006 -0.00003 -0.00002 -0.00004 0.00007 0.00003 0.00001 0.00004 0.00000 0.00003 -0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00009 0.00000 0.00000 -0.00011 0.00025 -0.00017 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00005 0.00006 -0.00011 -0.00006 0.00006 0.00004 0.00006 -0.00002 -0.00007 -0.00022 0.00017 0.00004 -0.00013 0.00018 -0.00003 -0.00056 0.00021 0.00009 0.00017 0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00034 -0.00045 0.00010 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00007 0.00011 -0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00006 0.00005 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00009 -0.00006 -0.00018 -0.00025 -0.00022 -0.00084 -0.00084 -0.00106 -0.00106 -0.00105 -0.00128 0.00232 0.00218 0.00222 0.00208 -0.00044 -0.00018 0.00003 0.00029 0.00069 0.00033 0.00022 -0.00015 0.00057 0.00029 0.00000 -0.00028 0.00038 0.00046 0.00039 0.00106 0.00113 0.00106 0.00041 0.00014 -0.00016 -0.00044 -0.00164 -0.00184 -0.00175 -0.00133 -0.00153 -0.00143 0.00140 0.00141 0.00163 0.00143 0.00144 0.00165 0.00143 0.00144 0.00166 -0.00067 -0.00035 -0.00044 -0.00012 0.00032 0.00024 0.00001 -0.00006 0.00056 0.00035 0.00015 -0.00006 -0.00052 -0.00035 -0.00035 -0.00019 0.00048 0.00053 0.00036 0.00041 0.00006 0.00002 0.00013 0.00009 -0.00008 -0.00012 0.00013 0.00008 0.00004 -0.00001 -0.00013 -0.00017 -0.00005 -0.00004 -0.00010 -0.00009 -0.00002 0.00002 0.00002 0.00006 0.00028 -0.00017 0.00033 -0.00012 -0.00028 0.00018 -0.00028 0.00017 3.62913 3.64289 3.57342 2.66020 2.64653 1.92333 2.64437 2.85438 2.74547 2.85083 2.09468 2.08867 2.92455 2.09746 2.09747 2.08527 2.08851 2.72277 2.68209 2.66678 2.68191 2.68497 2.66329 2.07134 2.66653 2.07118 2.67264 2.07078 2.66906 2.07363 2.69485 2.07074 2.07077 2.67060 2.07137 2.67348 2.07127 2.07058 1.65713 1.77062 1.73326 1.91329 2.17897 2.19092 2.19775 1.86895 2.21645 1.90123 2.12968 2.25217 1.90868 1.90608 1.89275 1.94544 1.92822 1.88171 1.94773 1.92007 1.92450 1.91012 1.90116 1.85800 1.91990 1.89417 1.89483 1.92608 1.93592 1.89201 1.87446 2.33301 2.07571 1.86684 2.28043 2.13591 2.13690 2.07557 2.06784 2.07683 2.10573 2.10063 2.05020 2.12438 2.10861 2.10683 2.10044 2.07590 2.10929 2.09485 2.07902 2.11348 2.09021 2.07949 2.11424 2.08488 2.08407 2.10018 2.08768 2.09532 2.09793 2.08935 2.09589 2.08411 2.09994 2.09912 0.89459 -1.23855 2.99839 2.64961 0.51646 -1.52978 -1.16813 3.00626 0.95316 -2.95672 1.21767 -0.83543 0.48495 -2.73934 2.17840 -1.04589 -0.00163 3.12613 -3.13999 -0.01223 0.00198 -3.14147 3.14031 -0.00314 -3.13172 0.02497 0.00059 -3.12590 -0.45431 1.65506 -2.53631 2.69839 -1.47542 0.61639 0.00062 3.14156 3.13280 -0.00944 2.89875 -1.26073 0.78337 -0.25969 1.86400 -2.37507 0.89152 2.98101 -1.20506 -1.23792 0.85157 2.94868 3.02041 -1.17328 0.92383 -0.00159 -3.14151 3.14054 0.00062 -3.14077 0.00220 0.00011 -3.14011 -3.14029 0.00269 -0.00081 -3.14101 3.07311 -0.06511 0.01387 -3.12435 -3.08318 0.05026 -0.02098 3.11245 -0.00063 3.14098 3.13959 -0.00198 0.00028 -3.14075 3.14049 -0.00054 0.00046 3.14154 3.13872 -0.00338 0.01378 -3.13443 -3.11973 0.01524 0.00044 3.14147 -3.14117 -0.00015 -0.00799 3.13903 3.13411 -0.00205 0.00094 3.13710 -3.13401 0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000021 0.009107 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.852583e-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 1 1 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 5 7 10 4 9 26 4 5 8 6 20 21 7 22 23 24 25 9 11 12 13 14 15 27 16 28 17 29 18 30 16 31 32 19 33 19 34 35 1.9205 1.9277 1.891 1.4077 1.4005 1.0178 1.3993 1.5105 1.4528 1.5086 1.1084 1.1053 1.5476 1.1099 1.1099 1.1035 1.1052 1.4408 1.4193 1.4112 1.4192 1.4208 1.4093 1.0961 1.411 1.096 1.4143 1.0958 1.4124 1.0973 1.4261 1.0958 1.0958 1.4132 1.0961 1.4147 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 7 4 4 9 4 4 5 2 2 3 1 1 1 3 3 20 4 4 4 7 7 22 1 1 1 6 6 24 3 3 9 2 2 8 1 1 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 7 10 10 9 26 26 5 8 8 3 6 6 3 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 11 11 8 12 12 13 14 14 15 27 27 16 28 28 17 29 29 18 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 94.9527 101.4343 99.3182 109.6248 124.8449 125.5301 125.9196 107.0841 126.9942 108.9298 122.0182 129.0461 109.3629 109.2069 108.4444 111.4622 110.4803 107.8182 111.6092 110.0021 110.263 109.4495 108.9182 106.4569 110.0343 108.5159 108.5607 110.3469 110.9169 108.4012 107.3992 133.6709 118.93 106.962 130.6592 122.3787 122.4157 118.9471 118.473 118.993 120.6481 120.3588 117.4677 121.7162 120.816 120.7169 120.3405 118.9424 120.8559 120.0235 119.1189 121.0941 119.7623 119.1436 121.1365 119.458 119.4055 120.3299 119.6167 120.0533 120.2038 119.7111 120.084 119.4101 120.3193 120.2697 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 9 9 26 26 4 4 26 26 5 5 8 8 4 4 4 8 8 8 4 4 5 5 2 2 2 3 3 3 4 4 4 22 22 22 23 23 23 3 3 11 11 3 3 9 9 2 2 8 8 1 1 14 14 1 1 13 13 8 8 27 27 9 9 28 28 10 10 29 29 10 10 30 30 11 11 31 31 13 13 33 33 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 4 4 4 4 9 9 9 9 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 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 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 3 20 21 3 20 21 6 24 25 6 24 25 13 14 13 14 3 6 3 6 8 12 8 12 2 6 2 6 1 20 21 1 20 21 9 11 9 11 7 22 23 7 22 23 1 24 25 1 24 25 1 24 25 2 12 2 12 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 16 31 16 31 15 32 15 32 19 33 19 33 19 34 19 34 12 32 12 32 18 35 18 35 17 35 17 51.2573 -70.9587 171.7981 151.8218 29.6058 -87.6374 -66.8804 172.2941 54.6733 -169.3468 69.8278 -47.7931 27.653 -157.0777 124.6863 -60.0444 -0.0682 179.1242 -179.9098 -0.7174 0.0741 -180.0118 179.9143 -0.1715 -179.4672 1.4145 0.0334 -179.0849 -26.0519 94.8019 -145.3422 154.5458 -84.6004 35.2555 0.0119 179.9905 179.5055 -0.5159 166.1804 -72.1293 44.9842 -14.8033 106.8871 -135.9995 50.9997 170.7185 -69.1382 -71.0096 48.7091 168.8525 172.9743 -67.3069 52.8364 -0.0524 -179.9752 179.9653 0.0425 -179.9708 0.1121 0.0059 -179.9112 -179.9577 0.1341 -0.055 -179.9632 176.1058 -3.7104 0.815 -179.0012 -176.6803 2.8493 -1.2229 178.3067 -0.0394 179.9641 179.878 -0.1186 0.0205 -179.9444 179.9296 -0.0353 0.0241 179.9976 179.8428 -0.1837 0.7923 -179.5876 -178.7415 0.8786 0.0265 179.9914 -179.9769 -0.012 -0.474 179.8631 179.5526 -0.1103 0.0696 179.7327 -179.5491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.16236099999986 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1.419313 2.463488 6.266027 0.000000 6.395576 2.555053 3.683597 3.680050 5.094110 5.059634 6.188313 2.499019 1.411214 7.918345 2.883537 0.000000 2.909905 6.750952 4.655779 5.425693 3.190562 5.354837 4.053759 5.785531 6.960967 1.419227 6.189545 8.246401 0.000000 2.862762 6.986961 5.396952 5.582807 4.261223 4.850800 3.340559 6.796498 7.641285 1.420785 7.604711 9.040375 2.440383 0.000000 6.441635 4.177657 3.854823 4.661550 4.735681 6.167882 6.833714 2.437164 2.799535 7.668171 1.409336 2.470974 7.587342 8.994648 0.000000 6.990665 3.768859 4.256947 4.654449 5.451759 6.128669 7.072345 2.833839 2.412373 8.390137 2.468969 1.411049 8.500239 9.629425 1.426067 0.000000 4.225617 8.088968 6.023514 6.760475 4.574020 6.588325 5.183924 7.124116 8.307379 2.462706 7.452577 9.577490 1.414280 2.819237 8.829121 9.790401 0.000000 4.192956 8.283538 6.610873 6.884037 5.374616 6.181971 4.643825 7.964826 8.882299 2.464137 8.662326 10.266137 2.822133 1.412413 10.062540 10.782967 2.441730 0.000000 4.741498 8.777272 6.882615 7.399913 5.508046 6.946409 5.431305 8.112760 9.182721 2.852858 8.601387 10.512920 2.452740 2.450859 9.994264 10.860861 1.413212 1.414697 0.000000 2.513423 4.284524 2.176067 3.167796 1.108412 3.712551 3.079329 3.157656 4.309208 2.869321 3.701076 5.548263 2.809797 4.158189 5.064223 5.839160 4.056997 5.082540 5.047152 0.000000 2.500583 4.399632 2.161349 3.416841 1.105277 4.192127 3.835451 2.852559 4.176870 3.372058 3.121945 5.322492 3.313115 4.762458 4.511475 5.435392 4.661861 5.782689 5.747551 1.788846 0.000000 3.128207 2.947809 3.255597 2.157142 3.850437 1.109918 2.184260 4.314936 4.158445 4.739788 5.678872 5.410103 5.901538 5.167712 6.634490 6.522678 7.147180 6.551591 7.431064 4.521006 4.652675 0.000000 3.840705 2.777948 3.404581 2.160475 4.124509 1.109941 2.177378 4.383547 4.080815 5.067755 5.780712 5.287707 6.102946 5.453104 6.672589 6.467350 7.244416 6.701330 7.508733 4.406693 5.140098 1.778172 0.000000 2.506955 4.710075 4.068954 3.476584 3.833573 2.190998 1.103501 5.472427 5.770115 3.147890 6.700961 7.150303 4.461015 3.092960 7.906410 8.098947 5.419831 4.359739 5.384014 4.056556 4.763194 2.455775 2.565976 0.000000 2.508760 4.120826 3.158087 2.870645 2.901659 2.199536 1.105217 4.492719 4.947442 2.939188 5.620074 6.310758 3.837805 3.398253 6.833840 7.125897 4.851293 4.506550 5.135031 2.733821 3.972122 3.102521 2.481558 1.791425 0.000000 5.185623 1.017781 3.260415 2.157504 4.677192 2.824207 4.292939 3.269135 2.157282 6.798400 4.549631 2.921490 7.573026 7.569582 4.938155 4.285984 8.888642 8.881877 9.479966 5.190563 5.373847 3.045375 2.735383 4.997447 4.606158 0.000000 4.982924 4.474861 2.983223 4.264266 3.168913 5.607779 5.792759 2.191341 3.466034 5.905278 1.096101 3.979574 5.614186 7.301004 2.179258 3.461894 6.804120 8.250350 8.040160 3.413223 2.667571 6.155599 6.324010 6.861630 5.741021 5.455498 0.000000 7.140951 2.902813 4.524553 4.230499 5.996565 5.445445 6.728938 3.497239 2.195232 8.720319 3.979542 1.096020 9.149619 9.760399 3.466619 2.185600 10.484204 11.017965 11.351796 6.456186 6.307518 5.706482 5.506030 7.611907 6.884230 2.882738 5.075556 0.000000 3.057562 6.419255 4.195030 5.195866 2.707004 5.432131 4.349438 5.131059 6.418071 2.187758 5.339180 7.620499 1.095837 3.440848 6.715036 7.727482 2.168192 3.917797 3.437032 2.305661 2.576724 6.020603 6.232205 4.973140 4.125431 7.321954 4.661991 8.586130 0.000000 2.970558 6.853074 5.556191 5.482564 4.641764 4.505982 3.081373 7.000123 7.674052 2.186956 7.957265 9.084830 3.439771 1.097284 9.311708 9.808974 3.916277 2.169631 3.438404 4.700189 5.243253 4.658365 5.043093 2.504892 3.370503 7.313549 7.783871 9.710786 4.357241 0.000000 7.238841 5.272390 4.788865 5.703281 5.477890 7.202061 7.775411 3.432784 3.895107 8.344100 2.172604 3.452400 8.109211 9.713476 1.095790 2.180932 9.281422 10.710222 10.521772 5.735848 5.095720 7.671643 7.732542 8.856352 7.737763 6.029490 2.507280 4.357617 7.156383 10.109918 0.000000 8.080454 4.700676 5.351082 5.691693 6.539833 7.141543 8.138942 3.929446 3.410589 9.481703 3.452316 2.170869 9.563412 10.724914 2.183798 1.095804 10.838255 11.873295 11.930187 6.905375 6.484650 7.500127 7.419164 9.154246 8.184636 5.079843 4.354296 2.511454 8.763934 10.900751 2.497743 0.000000 5.084793 8.724046 6.579394 7.455685 5.121485 7.442066 6.103347 7.531980 8.794562 3.450994 7.670723 9.990021 2.175754 3.915322 8.998821 10.061667 1.096123 3.437467 2.179496 4.515340 5.057714 8.049686 8.098794 6.430809 5.699135 9.574385 6.911061 10.945215 2.486298 5.012336 9.333537 11.071323 0.000000 5.036432 9.043289 7.516686 7.654363 6.356878 6.793093 5.272676 8.905931 9.743694 3.452794 9.672031 11.141371 3.918176 2.175051 11.066333 11.730017 3.437387 1.096070 2.181119 6.088974 6.813385 7.090298 7.218531 4.785215 5.170779 9.563242 9.301886 11.841946 5.013855 2.489672 11.746033 12.822880 4.347113 0.000000 5.836943 9.834996 7.936885 8.465601 6.555240 7.998273 6.472660 9.138432 10.225091 3.948562 9.572858 11.541393 3.446615 3.444581 10.953699 11.855067 2.182000 2.182807 1.095705 6.034542 6.758791 8.492558 8.513929 6.374676 6.123319 10.533293 8.966666 12.388027 4.340294 4.342052 11.437056 12.914336 2.515291 2.516438 0.000000 0.9176901 0.1637016 0.1428475 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= 223 223 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9860 LenP2D= 31434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1051.99523877518 -1052.08402073799 -0.088781962809 -1052.29775751788 -0.213736779891 -1052.29093201969 0.006825498188 -1052.35478224447 -0.063850224783 -1052.35638720376 -0.001604959289 -1052.35647125537 -0.000084051611 -1052.35653667731 -0.000065421938 -1052.35653812696 -0.000001449645 -1052.35640029046 0.000137836494 -1052.35640058527 -0.000000294808 -1052.35640050799 0.000000077283 -1052.35640065958 -0.000000151593 -1052.35640066377 -0.000000004186 -1052.35640066399 -0.000000000220 -1052.35640066402 -0.000000000037 -1052.35640066402 0.000000000008 -1052.35640066 17 1.048221220266e+03 -5.280053147501e+03 1.770929272454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88635531e-02 8.72977168e-01 -5.42165319e-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 15 7 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 -0.004192668 0.001412774 0.014159089 -0.012535040 -0.026029899 0.003500168 0.017332320 0.000655390 -0.002277500 0.011436923 0.004147495 -0.002744797 -0.016581727 -0.004586483 -0.003445046 0.005328230 0.015549355 0.003382237 -0.007548916 -0.007539416 -0.004993499 0.000550029 0.013686086 -0.000803105 -0.000078170 0.005993354 -0.000208604 0.025003286 0.010113004 0.005475829 -0.013052183 -0.001466311 0.002035093 -0.009780877 0.015000941 0.000569528 -0.001302431 -0.012187115 0.000415822 -0.008216537 0.008155563 -0.004011962 0.012649932 -0.006674669 -0.001440867 0.009543651 -0.015186931 -0.000606438 -0.000264963 -0.009216638 0.001015550 -0.005719232 0.006685292 -0.002624963 -0.009984668 -0.004091067 -0.003814940 -0.002825610 0.000056911 0.000072526 -0.001706303 0.003171982 0.000543947 -0.002790300 -0.001752691 -0.002068055 0.000141041 -0.001417595 0.000415350 0.000223807 -0.001244767 0.002717737 0.000547473 -0.001547036 -0.001015200 0.006040916 0.015222084 -0.001779413 -0.003010705 -0.005595090 0.000666692 0.006272752 0.005357606 -0.001195195 0.004262648 -0.000381506 0.001615283 0.002903596 0.003465405 0.000542798 0.001634265 -0.005418812 0.000079348 0.004664280 -0.000670632 -0.000637141 -0.000725394 -0.005169373 0.000136265 -0.003666536 0.003401892 -0.001901768 -0.004552890 -0.001899104 -0.001774769 0.026029899 0.007223872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.36379427238 -1052.36405057650 -0.000256304115 -1052.36404763851 0.000002937990 -1052.36405264571 -0.000005007205 -1052.36420743832 -0.000154792606 -1052.36420719999 0.000000238324 -1052.36420770712 -0.000000507122 -1052.36420784059 -0.000000133470 -1052.36420785997 -0.000000019380 -1052.36420786031 -0.000000000342 -1052.36420786040 -0.000000000089 -1052.36420786039 0.000000000008 -1052.36420786 12 1.047562222178e+03 -5.257922057189e+03 1.760257992420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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0.000001525 0.000002837 -0.000002319 0.000002113 -0.000004129 -0.000003210 249.16236099999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,12,6,7,5,10,8,3,9,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:35PNC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s1s6;s3;s2s8;s1;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s5;s5;s6;s6;s7;s7;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292464 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16NP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.16236099999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,12,6,7,5,10,8,3,9,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:35PNC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s1s6;s3;s2s8;s1;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s5;s5;s6;s6;s7;s7;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11886.inp" -scrdir="/scratch/" chk=000292464-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 000292464 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 31 14 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 30.9737634 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 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 2 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 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| 0.000096 0.000026 0.025290 0.006847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.408904e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.7376353412 230 532 230 70 70 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 35 35 35 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 0 249.16236099999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,12,6,7,5,10,8,3,9,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:35PNC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s1s6;s3;s2s8;s1;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s5;s5;s6;s6;s7;s7;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.481886 0.000000 2.809484 2.284283 0.000000 3.112467 1.407732 1.399335 0.000000 1.920455 3.747849 1.510473 2.592223 0.000000 2.855743 2.551369 2.625579 1.508594 3.236332 0.000000 1.927703 3.848430 2.998275 2.527972 2.836091 1.547624 0.000000 4.189849 2.283540 1.452837 2.294204 2.652026 3.776753 4.407187 0.000000 5.014881 1.400475 2.332057 2.295066 3.802810 3.731185 4.791230 1.440794 0.000000 1.891030 6.084594 4.235695 4.688474 2.950262 4.309217 2.910760 5.567240 6.549045 0.000000 5.098664 3.618902 2.640626 3.698338 3.346644 5.155469 5.620518 1.419313 2.463488 6.266027 0.000000 6.395576 2.555053 3.683596 3.680049 5.094110 5.059633 6.188312 2.499019 1.411214 7.918345 2.883536 0.000000 2.909905 6.750953 4.655779 5.425693 3.190563 5.354837 4.053760 5.785531 6.960967 1.419227 6.189546 8.246401 0.000000 2.862762 6.986960 5.396952 5.582807 4.261222 4.850800 3.340559 6.796497 7.641285 1.420784 7.604711 9.040375 2.440382 0.000000 6.441636 4.177658 3.854822 4.661551 4.735681 6.167882 6.833714 2.437164 2.799535 7.668171 1.409336 2.470974 7.587343 8.994648 0.000000 6.990665 3.768859 4.256947 4.654449 5.451759 6.128669 7.072345 2.833839 2.412373 8.390137 2.468969 1.411049 8.500239 9.629425 1.426067 0.000000 4.225617 8.088968 6.023514 6.760475 4.574021 6.588325 5.183925 7.124116 8.307378 2.462706 7.452577 9.577489 1.414280 2.819236 8.829121 9.790400 0.000000 4.192956 8.283538 6.610874 6.884037 5.374616 6.181972 4.643826 7.964826 8.882299 2.464137 8.662326 10.266137 2.822133 1.412413 10.062541 10.782967 2.441730 0.000000 4.741498 8.777272 6.882615 7.399913 5.508046 6.946409 5.431305 8.112760 9.182721 2.852859 8.601387 10.512920 2.452740 2.450859 9.994264 10.860861 1.413212 1.414697 0.000000 2.513424 4.284524 2.176067 3.167796 1.108413 3.712551 3.079329 3.157656 4.309208 2.869321 3.701076 5.548263 2.809798 4.158188 5.064223 5.839160 4.056997 5.082540 5.047152 0.000000 2.500584 4.399632 2.161349 3.416841 1.105277 4.192127 3.835452 2.852558 4.176870 3.372058 3.121945 5.322491 3.313116 4.762458 4.511474 5.435391 4.661861 5.782690 5.747551 1.788846 0.000000 3.128207 2.947809 3.255598 2.157142 3.850437 1.109918 2.184259 4.314936 4.158445 4.739787 5.678872 5.410103 5.901538 5.167712 6.634491 6.522679 7.147180 6.551591 7.431064 4.521006 4.652676 0.000000 3.840704 2.777947 3.404581 2.160474 4.124508 1.109941 2.177378 4.383547 4.080815 5.067755 5.780712 5.287706 6.102946 5.453104 6.672589 6.467350 7.244415 6.701330 7.508733 4.406693 5.140097 1.778171 0.000000 2.506955 4.710075 4.068954 3.476584 3.833573 2.190998 1.103501 5.472427 5.770115 3.147889 6.700961 7.150303 4.461015 3.092960 7.906410 8.098947 5.419830 4.359739 5.384014 4.056556 4.763195 2.455775 2.565976 0.000000 2.508760 4.120825 3.158088 2.870645 2.901659 2.199537 1.105217 4.492720 4.947441 2.939188 5.620074 6.310758 3.837805 3.398254 6.833839 7.125896 4.851293 4.506550 5.135031 2.733821 3.972122 3.102520 2.481558 1.791425 0.000000 5.185623 1.017780 3.260415 2.157504 4.677192 2.824206 4.292938 3.269136 2.157282 6.798400 4.549631 2.921490 7.573027 7.569582 4.938155 4.285985 8.888642 8.881877 9.479966 5.190563 5.373847 3.045376 2.735383 4.997448 4.606158 0.000000 4.982925 4.474861 2.983222 4.264266 3.168913 5.607778 5.792759 2.191341 3.466033 5.905278 1.096101 3.979574 5.614187 7.301003 2.179258 3.461893 6.804120 8.250351 8.040160 3.413223 2.667570 6.155599 6.324009 6.861630 5.741021 5.455498 0.000000 7.140951 2.902814 4.524552 4.230499 5.996564 5.445445 6.728937 3.497239 2.195232 8.720318 3.979542 1.096019 9.149619 9.760399 3.466618 2.185600 10.484203 11.017965 11.351796 6.456186 6.307517 5.706482 5.506030 7.611907 6.884229 2.882739 5.075555 0.000000 3.057563 6.419255 4.195030 5.195866 2.707004 5.432132 4.349439 5.131059 6.418071 2.187759 5.339180 7.620499 1.095838 3.440848 6.715036 7.727482 2.168192 3.917797 3.437032 2.305662 2.576724 6.020604 6.232205 4.973140 4.125431 7.321955 4.661991 8.586130 0.000000 2.970557 6.853074 5.556191 5.482564 4.641764 4.505982 3.081373 7.000122 7.674052 2.186955 7.957265 9.084829 3.439771 1.097284 9.311708 9.808973 3.916276 2.169631 3.438404 4.700189 5.243254 4.658365 5.043093 2.504892 3.370503 7.313549 7.783871 9.710786 4.357241 0.000000 7.238841 5.272391 4.788864 5.703281 5.477890 7.202061 7.775411 3.432784 3.895107 8.344100 2.172604 3.452400 8.109212 9.713476 1.095790 2.180932 9.281422 10.710223 10.521772 5.735848 5.095720 7.671644 7.732542 8.856352 7.737763 6.029490 2.507280 4.357617 7.156383 10.109918 0.000000 8.080455 4.700677 5.351082 5.691694 6.539833 7.141544 8.138943 3.929447 3.410590 9.481703 3.452316 2.170870 9.563413 10.724914 2.183798 1.095804 10.838255 11.873296 11.930187 6.905376 6.484649 7.500128 7.419163 9.154246 8.184636 5.079844 4.354296 2.511454 8.763934 10.900751 2.497744 0.000000 5.084793 8.724045 6.579394 7.455684 5.121485 7.442066 6.103347 7.531980 8.794562 3.450994 7.670723 9.990020 2.175753 3.915322 8.998821 10.061666 1.096123 3.437467 2.179496 4.515340 5.057713 8.049686 8.098794 6.430809 5.699135 9.574385 6.911060 10.945214 2.486297 5.012336 9.333537 11.071322 0.000000 5.036432 9.043289 7.516687 7.654363 6.356879 6.793094 5.272677 8.905932 9.743695 3.452794 9.672032 11.141372 3.918176 2.175051 11.066334 11.730017 3.437388 1.096070 2.181119 6.088974 6.813386 7.090298 7.218531 4.785215 5.170780 9.563242 9.301887 11.841947 5.013855 2.489672 11.746034 12.822881 4.347114 0.000000 5.836943 9.834996 7.936886 8.465601 6.555241 7.998274 6.472661 9.138432 10.225091 3.948562 9.572858 11.541393 3.446614 3.444581 10.953700 11.855067 2.182000 2.182807 1.095705 6.034542 6.758791 8.492558 8.513929 6.374676 6.123320 10.533293 8.966666 12.388027 4.340294 4.342053 11.437056 12.914337 2.515292 2.516438 0.000000 C17H16NP 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 0 249.16236099999986 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,12,6,7,5,10,8,3,9,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3/rA:35PNC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;s1s6;s3;s2s8;s1;s8;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s5;s5;s6;s6;s7;s7;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9176901 0.1637016 0.1428475 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= 11325 NPrTT= 57062 LenC2= 9860 LenP2D= 31434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.49D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1052.02112180726 -1052.10043749713 -0.079315689874 -1052.30785755427 -0.207420057145 -1052.30511441735 0.002743136928 -1052.36254269665 -0.057428279301 -1052.36391976223 -0.001377065583 -1052.36399741334 -0.000077651110 -1052.36404501340 -0.000047600054 -1052.36404682531 -0.000001811912 -1052.36422404016 -0.000177214853 -1052.36422429733 -0.000000257170 -1052.36422427083 0.000000026503 -1052.36422439279 -0.000000121966 -1052.36422439916 -0.000000006361 -1052.36422439975 -0.000000000592 -1052.36422439978 -0.000000000031 -1052.36422439978 0.000000000002 -1052.36422440 17 1.047562142946e+03 -5.257921936486e+03 1.760257933800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036419. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 5.58D+02 9.25D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.19D+02 1.72D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 7.76D-01 6.34D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.31D-04 1.70D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.25D-08 2.10D-05. 10 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.99D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.46D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.233 -10.289 221.400 7.532 -0.536 104.786 512.963 -28.369 495.989 17.330 -2.584 185.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2576.300S 2018-04-10T01:25:02.000+02:00 -76.33558 -14.03735 -9.93636 -9.93247 -9.91857 -9.91411 -9.90774 -9.90737 -9.90733 -9.90688 -9.90633 -9.90601 -9.90358 -9.90080 -9.89838 -9.89747 -9.89517 -9.89511 -9.89130 -6.31331 -4.53071 -4.53012 -4.52389 -0.89350 -0.77496 -0.75780 -0.74184 -0.70446 -0.68447 -0.67478 -0.66334 -0.64914 -0.63637 -0.58708 -0.55243 -0.54658 -0.53745 -0.52458 -0.51099 -0.48253 -0.47480 -0.45654 -0.43656 -0.41909 -0.40563 -0.40198 -0.39533 -0.38616 -0.37994 -0.37892 -0.37391 -0.36363 -0.36079 -0.35777 -0.34657 -0.33501 -0.32397 -0.32322 -0.31094 -0.30311 -0.29603 -0.28527 -0.27912 -0.26935 -0.23960 -0.23354 -0.22647 -0.19395 -0.18889 -0.17211 -0.04149 -0.03992 -0.03708 -0.00657 0.01718 0.03194 0.03693 0.05279 0.07343 0.08569 0.09923 0.10510 0.11522 0.12070 0.12147 0.12829 0.13272 0.13421 0.13705 0.14122 0.14361 0.15251 0.15959 0.16448 0.17253 0.18231 0.18712 0.19899 0.20818 0.21027 0.21884 0.22398 0.22791 0.23484 0.24297 0.25530 0.26095 0.26455 0.27539 0.27980 0.28476 0.28720 0.29130 0.29548 0.30918 0.31775 0.32397 0.33059 0.33733 0.33849 0.35006 0.35201 0.36036 0.36198 0.36975 0.37116 0.37131 0.37804 0.38181 0.39058 0.39432 0.39911 0.40491 0.40852 0.41488 0.41891 0.42204 0.42543 0.43658 0.43912 0.44291 0.45234 0.46150 0.46331 0.47680 0.48970 0.49164 0.50612 0.50907 0.53185 0.53826 0.54129 0.55170 0.58790 0.59862 0.60141 0.60583 0.61472 0.61896 0.62652 0.63046 0.64215 0.64983 0.65914 0.70053 0.71316 0.72980 0.75346 0.76805 0.79668 0.82026 0.83675 0.85853 0.87511 0.90139 0.90662 0.92215 0.93358 0.94381 0.95592 0.96977 0.97680 0.98363 0.99798 1.02251 1.02916 1.04777 1.08857 1.09543 1.11311 1.12664 1.13570 1.13736 1.17088 1.18146 1.19771 1.20461 1.22092 1.24772 1.28486 1.29879 1.32720 1.40453 1.42629 1.46596 1.48251 1.49825 4.70528 4.80503 4.84609 6.54562 22.30784 22.34907 22.50490 22.54950 22.55768 22.57089 22.58387 22.59231 22.63624 22.65045 22.66730 22.67157 22.69186 22.70056 22.76731 22.77834 22.82105 31.52085 166.95916 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 P N 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 0.610801 -0.476127 0.166670 0.202703 -0.875456 -0.487172 -0.703183 0.161085 0.209779 -0.144428 -0.421091 -0.366048 -0.255856 -0.276613 -0.256184 -0.223403 -0.244028 -0.233551 -0.235679 0.265472 0.253290 0.240757 0.225219 0.243429 0.271204 0.299274 0.229241 0.227307 0.245487 0.226916 0.218297 0.219535 0.226595 0.226535 0.229223 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 P N C C C C C C C C C C C C C C C C C 0.610801 -0.176853 0.166670 0.202703 -0.356694 -0.021195 -0.188551 0.161085 0.209779 -0.144428 -0.191850 -0.138741 -0.010370 -0.049698 -0.037886 -0.003868 -0.017433 -0.007016 -0.006455 0.00000 -7.28044920e-02 8.75853843e-01 -6.06737458e-01 3.17232505e+02 -1.02893899e+01 2.21400418e+02 7.53152991e+00 -5.36117764e-01 1.04786473e+02 -7.0414 -0.0010 -0.0008 -0.0005 1.2240 9.5256 18.7367 43.0188 64.4922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2370 43.0152 64.4860 86.5917 118.8193 165.2539 178.7645 202.7436 210.8629 265.4718 291.2161 302.8589 329.9927 370.0431 394.7479 422.6402 429.1176 478.7489 490.4742 495.3889 528.6125 575.9636 590.5561 610.3948 614.3814 627.6773 672.5581 673.3130 699.7479 708.3435 735.1665 747.2768 751.6331 757.1813 814.6575 833.9008 847.1024 849.2672 872.5001 909.2329 927.3295 939.6329 967.8141 969.1058 976.3534 986.8302 991.8950 1010.9636 1015.9610 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