Gaussian 09 GINC-KIMIK2035 CBGUSER 000200140 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.24609999999984 0 1 AuxInfo=1/0/N:23,22,17,21,13,20,15,8,5,19,3,16,6,18,9,1,14,4,10,11,2,7,12/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41CC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s5;s7s8;s4;s7;s10s11;s9;s12;s11;s10;s13s15;s14;s16s18;s14;s18;s20;s21s22;s1;s3;s3;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16906.inp" -scrdir="/scratch/" chk=000200140.chk nprocshared=4 mem=7GB #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 000200140 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 12 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 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 R45 R46 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 2 3 5 24 4 7 6 25 26 6 10 8 27 28 29 30 9 11 9 31 32 13 12 16 12 15 14 17 33 18 20 17 34 19 35 36 19 21 37 22 38 23 39 23 40 41 1.5066 1.5538 1.5343 1.117 1.3701 1.423 1.5594 1.0991 1.1019 1.5078 1.4319 1.5434 1.1075 1.104 1.1029 1.1042 1.4308 1.4175 1.509 1.1114 1.1083 1.3803 1.4137 1.4397 1.4584 1.4261 1.4554 1.4181 1.0869 1.4195 1.4258 1.3785 1.0904 1.3595 1.0892 1.0898 1.4405 1.4246 1.089 1.3781 1.0917 1.3769 1.089 1.4168 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 5 1 1 4 1 1 1 6 6 25 2 2 6 1 1 1 8 8 27 3 3 3 4 4 29 2 2 9 5 5 5 9 9 31 7 7 8 4 4 12 7 7 12 10 10 11 9 9 17 12 12 18 11 11 17 10 10 19 13 13 15 14 14 19 16 16 18 14 14 22 18 18 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 3 5 24 5 24 24 4 7 7 6 25 26 25 26 26 6 10 10 8 27 28 27 28 28 4 29 30 29 30 30 9 11 11 9 31 32 31 32 32 8 13 13 12 16 16 12 15 15 11 14 14 17 33 33 18 20 20 17 34 34 19 35 35 15 36 36 19 21 21 18 37 37 22 38 38 23 39 39 23 40 40 22 41 41 102.535 108.809 109.4111 117.4415 109.2388 109.0682 113.3617 123.9775 122.2627 106.0835 111.4368 110.9815 111.3101 110.2452 106.8432 110.0559 119.6805 130.2619 109.8881 110.1321 110.7461 109.5655 110.0617 106.3869 104.5983 111.2194 111.1738 111.7089 111.1944 107.0252 118.8568 118.3899 122.4698 113.7476 109.5328 108.9884 108.2837 110.2166 105.7637 119.1878 118.8504 121.9558 119.2811 120.0787 120.64 118.9873 116.335 124.5097 119.0369 117.485 123.4744 119.599 121.3238 119.0602 119.4425 123.1732 117.2816 121.2127 119.4544 119.2972 120.7637 118.0288 121.1982 121.4593 118.4559 120.072 119.9266 120.2341 119.7807 120.1719 121.3941 118.4016 121.5436 119.176 119.2573 120.5912 118.8105 120.5943 120.4159 120.4783 119.1029 119.572 121.0074 119.4115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3 3 5 5 24 24 2 2 2 5 5 5 24 24 24 2 2 2 3 3 3 24 24 24 1 1 7 7 1 1 4 4 1 1 1 25 25 25 26 26 26 2 2 2 10 10 10 2 2 6 6 1 1 1 27 27 27 28 28 28 2 2 11 11 2 2 9 9 5 5 31 31 32 32 7 7 8 8 4 4 16 16 4 4 12 12 7 7 15 15 7 7 12 12 10 10 11 11 9 9 33 33 12 12 20 20 12 12 18 18 11 11 34 34 10 10 35 35 14 14 21 21 14 14 19 19 14 14 38 38 18 18 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 7 4 7 4 7 6 25 26 6 25 26 6 25 26 8 27 28 8 27 28 8 27 28 6 10 6 10 9 11 9 11 4 29 30 4 29 30 4 29 30 3 29 30 3 29 30 12 16 12 16 9 31 32 9 31 32 9 31 32 8 13 8 13 12 15 12 15 7 13 7 13 7 13 17 33 17 33 11 14 11 14 19 35 19 35 10 14 10 14 17 34 17 34 18 20 18 20 15 36 15 36 19 21 19 21 22 38 22 38 13 36 13 36 18 37 18 37 16 37 16 37 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 14.6995 -158.1856 139.7611 -33.124 -101.1647 85.9502 -18.0825 -139.3835 101.6716 -137.2664 101.4326 -17.5123 97.906 -23.395 -142.3399 53.5569 -67.2345 175.3673 169.3557 48.5643 -68.8338 -65.7317 173.477 56.0788 -4.8801 175.5517 168.1432 -11.425 7.9202 -178.0415 -164.352 9.6863 15.8963 136.6371 -104.2048 137.2788 -101.9805 17.1776 -104.3376 16.4031 135.5612 -7.2332 -127.6482 112.8542 172.2752 51.8602 -67.6374 -0.3891 179.4559 -179.8576 -0.0126 -53.5246 67.7911 -176.9364 67.6077 -171.0766 -55.8041 -175.7422 -54.4265 60.846 -4.8122 174.3063 -178.5947 0.5238 3.5685 -171.9339 177.3788 1.8764 28.4468 -150.6432 -93.5627 87.3473 151.187 -27.903 -1.9474 179.566 177.1455 -1.341 13.2504 -167.4263 -166.5937 12.7295 176.8928 -4.1955 -3.2643 175.6474 -14.8052 165.9145 160.3022 -18.978 -2.9242 174.8857 -178.1492 -0.3393 -14.0745 162.1367 165.2162 -18.5727 0.9247 -177.7772 179.4456 0.7437 6.1766 -176.6138 -170.2554 6.9542 178.0987 -3.6665 -5.6136 172.6211 1.6212 -179.6975 -176.192 2.4892 -5.1467 176.9574 175.9764 -1.9195 3.5876 -178.4542 -173.6347 4.3234 -3.6428 177.0808 173.5708 -5.7055 0.826 -179.8087 -177.4074 1.9579 -1.3253 179.7818 177.938 -0.9548 2.7503 -178.339 -176.6237 2.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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= 15225 NPrTT= 78352 LenC2= 13618 LenP2D= 44112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.42D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00590 0.01017 0.01299 0.01346 0.01448 0.01533 0.01630 0.01641 0.01699 0.01712 0.01751 0.01785 0.01890 0.01960 0.01982 0.02008 0.02034 0.02048 0.02089 0.02114 0.02120 0.02129 0.02171 0.02233 0.02253 0.02259 0.02875 0.03173 0.03333 0.03546 0.03733 0.04151 0.04395 0.05159 0.05336 0.05800 0.05925 0.06514 0.07046 0.07643 0.07740 0.07989 0.08080 0.09476 0.10220 0.11316 0.14924 0.15359 0.15955 0.15976 0.15982 0.15984 0.15993 0.15998 0.16006 0.16143 0.17744 0.20370 0.21967 0.22143 0.22388 0.22526 0.22685 0.23484 0.23999 0.24219 0.24538 0.24603 0.24705 0.25537 0.26361 0.27065 0.27212 0.28160 0.28640 0.30598 0.31425 0.31866 0.32441 0.32761 0.32843 0.33109 0.33246 0.33331 0.33480 0.33811 0.34263 0.34633 0.34747 0.34816 0.34857 0.34907 0.34925 0.34946 0.35042 0.35135 0.35789 0.36071 0.37402 0.38409 0.39175 0.39409 0.39652 0.40004 0.40519 0.41512 0.41682 0.42503 0.43449 0.46278 0.47327 0.47643 0.48657 0.49207 0.51742 0.53864 RFO step: Lambda=-9.51549222D-08. 1 2 0.00028069 0.00000007 0.00000332 0.00000332 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.86090 2.95140 2.92127 2.10331 2.61257 2.70013 2.96670 2.08637 2.09274 2.88703 2.72132 2.93983 2.09399 2.09109 2.08979 2.09719 2.71592 2.73512 2.89016 2.09950 2.08991 2.64771 2.72895 2.72460 2.77810 2.71077 2.76964 2.69207 2.07251 2.74146 2.71405 2.64932 2.06306 2.61292 2.06940 2.07091 2.72058 2.70396 2.07187 2.64695 2.06336 2.64126 2.07259 2.69290 2.07075 2.06990 1.77694 1.91672 1.90635 2.06652 1.90823 1.88353 1.97000 2.17479 2.13131 1.83930 1.97244 1.90187 1.96232 1.90532 1.88134 1.91751 2.09898 2.26648 1.91063 1.90668 1.93986 1.91174 1.91713 1.87740 1.79656 1.95265 1.94044 1.97599 1.93700 1.86302 2.07142 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2.07077 2.06990 1.77690 1.91673 1.90635 2.06654 1.90803 1.88371 1.96995 2.17485 2.13132 1.83913 1.97240 1.90186 1.96241 1.90544 1.88136 1.91738 2.09893 2.26665 1.91071 1.90674 1.94000 1.91166 1.91701 1.87731 1.79662 1.95275 1.94032 1.97607 1.93696 1.86292 2.07141 2.07305 2.13449 1.97443 1.89043 1.92333 1.90397 1.91251 1.85513 2.07796 2.07175 2.13291 2.08592 2.09766 2.09960 2.07544 2.03034 2.17427 2.06799 2.05173 2.16345 2.09542 2.09553 2.09116 2.08352 2.16103 2.03581 2.11498 2.09599 2.06931 2.11591 2.06660 2.10055 2.11623 2.08417 2.08223 2.09097 2.09758 2.09318 2.10017 2.10942 2.07213 2.12735 2.08485 2.06877 2.11512 2.06722 2.10039 2.10542 2.08659 2.09097 2.07794 2.10561 2.09878 0.31064 -2.70534 2.51489 -0.50109 -1.70566 1.56154 -0.44923 -2.59861 1.59359 -2.55159 1.58221 -0.50878 1.56584 -0.58354 -2.67453 0.90240 -1.19091 3.02332 2.93128 0.83796 -1.23099 -1.17420 3.01567 0.94672 -0.03568 3.08553 2.98387 -0.17810 0.07805 3.12318 -2.92683 0.11830 0.43612 2.56345 -1.63869 2.59186 -1.56400 0.51705 -1.60426 0.52306 2.60411 -0.25544 -2.36692 1.82172 2.90909 0.79761 -1.29694 0.01521 -3.13060 3.13182 -0.01398 -0.95770 1.15522 -3.10534 1.13261 -3.03766 -1.01503 -3.09241 -0.97949 1.04314 -0.09578 3.01065 -3.13734 -0.03090 0.09924 -2.96136 3.14070 0.08011 0.55031 -2.55484 -1.55493 1.62311 2.70393 -0.40122 -0.03146 -3.12314 3.07381 -0.01787 0.19660 -2.94988 -2.94078 0.19593 3.11625 -0.04201 -0.02959 3.09534 -0.25193 2.89488 2.80148 -0.33490 -0.06951 2.98905 -3.12498 -0.06641 -0.23066 2.82738 2.90576 -0.31938 0.04192 -3.06382 3.13372 0.02799 0.10401 -3.09555 -2.95993 0.12369 3.12638 -0.08773 -0.09667 2.97241 0.01120 3.11698 -3.04860 0.05717 -0.10551 3.09491 3.05307 -0.02970 0.06683 -3.13234 -3.01694 0.06707 -0.05981 3.11412 3.02374 -0.08551 0.00320 3.12326 -3.06652 0.05354 -0.03714 -3.13446 3.07150 -0.02582 0.06607 -3.11962 -3.05394 0.04356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.001588 0.000281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115766e-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 R45 R46 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 2 3 5 24 4 7 6 25 26 6 10 8 27 28 29 30 9 11 9 31 32 13 12 16 12 15 14 17 33 18 20 17 34 19 35 36 19 21 37 22 38 23 39 23 40 41 1.5139 1.5618 1.5459 1.113 1.3825 1.4288 1.5699 1.1041 1.1074 1.5277 1.4401 1.5557 1.1081 1.1066 1.1059 1.1098 1.4372 1.4474 1.5294 1.111 1.1059 1.4011 1.4441 1.4418 1.4701 1.4345 1.4656 1.4246 1.0967 1.4507 1.4362 1.402 1.0917 1.3827 1.0951 1.0959 1.4397 1.4309 1.0964 1.4007 1.0919 1.3977 1.0968 1.425 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 3 3 5 1 1 4 1 1 1 6 6 25 2 2 6 1 1 1 8 8 27 3 3 3 4 4 29 2 2 9 5 5 5 9 9 31 7 7 8 4 4 12 7 7 12 10 10 11 9 9 17 12 12 18 11 11 17 10 10 19 13 13 15 14 14 19 16 16 18 14 14 22 18 18 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 3 5 24 5 24 24 4 7 7 6 25 26 25 26 26 6 10 10 8 27 28 27 28 28 4 29 30 29 30 30 9 11 11 9 31 32 31 32 32 8 13 13 12 16 16 12 15 15 11 14 14 17 33 33 18 20 20 17 34 34 19 35 35 15 36 36 19 21 21 18 37 37 22 38 38 23 39 39 23 40 40 22 41 41 101.8109 109.8201 109.226 118.403 109.3335 107.9181 112.8725 124.6065 122.115 105.3844 113.0124 108.9693 112.4325 109.1668 107.793 109.865 120.2628 129.8596 109.4708 109.2444 111.1458 109.5346 109.8437 107.5673 102.935 111.8786 111.1788 113.2159 110.9818 106.7432 118.6834 118.7739 122.2988 113.1275 108.3124 110.1965 109.0901 109.579 106.2924 119.0618 118.706 122.2001 119.5131 120.1887 120.2978 118.9141 116.326 124.5809 118.4837 117.5579 123.9577 120.0551 120.0591 119.8246 119.3759 123.8269 116.6369 121.1833 120.0976 118.5535 121.2347 118.415 120.3433 121.2508 119.4253 119.2921 119.7997 120.1825 119.9344 120.3347 120.8518 118.7301 121.895 119.4541 118.5242 121.1908 118.4449 120.3383 120.6301 119.5471 119.8113 119.0569 120.6357 120.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3 3 5 5 24 24 2 2 2 5 5 5 24 24 24 2 2 2 3 3 3 24 24 24 1 1 7 7 1 1 4 4 1 1 1 25 25 25 26 26 26 2 2 2 10 10 10 2 2 6 6 1 1 1 27 27 27 28 28 28 2 2 11 11 2 2 9 9 5 5 31 31 32 32 7 7 8 8 4 4 16 16 4 4 12 12 7 7 15 15 7 7 12 12 10 10 11 11 9 9 33 33 12 12 20 20 12 12 18 18 11 11 34 34 10 10 35 35 14 14 21 21 14 14 19 19 14 14 38 38 18 18 39 39 20 20 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 13 13 13 13 12 12 12 12 16 16 16 16 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 7 4 7 4 7 6 25 26 6 25 26 6 25 26 8 27 28 8 27 28 8 27 28 6 10 6 10 9 11 9 11 4 29 30 4 29 30 4 29 30 3 29 30 3 29 30 12 16 12 16 9 31 32 9 31 32 9 31 32 8 13 8 13 12 15 12 15 7 13 7 13 7 13 17 33 17 33 11 14 11 14 19 35 19 35 10 14 10 14 17 34 17 34 18 20 18 20 15 36 15 36 19 21 19 21 22 38 22 38 13 36 13 36 18 37 18 37 16 37 16 37 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 17.7762 -155.0197 144.0699 -28.7259 -97.7632 89.441 -25.7075 -148.8593 91.3352 -146.1641 90.684 -29.1215 89.7531 -33.3988 -153.2043 51.7117 -68.2271 173.231 167.9591 48.0202 -70.5216 -67.2622 172.799 54.2571 -2.0409 176.7857 170.9593 -10.2141 4.4838 178.9436 -167.6755 6.7842 24.957 146.8329 -93.9241 148.478 -89.6461 29.5969 -91.9516 29.9244 149.1674 -14.6165 -135.5836 104.4018 166.7038 45.7367 -74.2779 0.8683 -179.3548 179.4306 -0.7925 -54.8698 66.1919 -177.9203 64.8911 -174.0473 -58.1594 -177.1707 -56.1091 59.7788 -5.4885 172.4966 -179.7427 -1.7577 5.6945 -169.6684 179.9438 4.5809 31.5271 -146.3843 -89.0937 92.9949 154.9187 -22.9927 -1.8051 -178.9566 176.1134 -1.0381 11.2817 -169.0106 -168.4951 11.2127 178.5371 -2.418 -1.6877 177.3572 -14.4547 165.8576 160.4962 -19.1914 -3.9884 171.2661 -179.0576 -3.8031 -13.2114 162.0249 166.479 -18.2847 2.3898 -175.5447 179.548 1.6134 5.9697 -177.3541 -169.6038 7.0724 179.1161 -5.0379 -5.5277 170.3183 0.6581 178.5954 -174.6678 3.2695 -6.0381 177.3261 174.9352 -1.7005 3.8127 -179.4809 -172.8718 3.8346 -3.4207 178.431 173.251 -4.8973 0.1844 178.9455 -175.6989 3.0622 -2.1219 -179.5986 175.9916 -1.4851 3.7758 -178.7377 -174.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.24609999999984 AuxInfo=1/0/N:23,22,17,21,13,20,15,8,5,19,3,16,6,18,9,1,14,4,10,11,2,7,12/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41CC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s5;s7s8;s4;s7;s10s11;s9;s12;s11;s10;s13s15;s14;s16s18;s14;s18;s20;s21s22;s1;s3;s3;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506627 0.000000 1.553836 2.387574 0.000000 2.405019 1.370086 2.427028 0.000000 1.534254 2.472734 2.639246 3.599294 0.000000 2.487688 2.359583 1.559376 1.507837 3.787847 0.000000 2.586694 1.422953 3.739150 2.446078 2.907192 3.714191 0.000000 2.519329 2.856308 3.955315 4.204936 1.543378 4.833539 2.535700 0.000000 2.960531 2.457044 4.358062 3.715049 2.556299 4.763015 1.430772 1.508950 0.000000 3.749031 2.422854 3.837532 1.431877 4.812940 2.667309 2.849395 5.138788 4.268530 0.000000 3.855849 2.439713 4.771733 2.836942 4.292537 4.321867 1.417505 3.858321 2.496807 2.475205 0.000000 4.301650 2.802039 4.813985 2.455343 5.105949 3.908711 2.477877 5.008497 3.811418 1.413651 1.458387 0.000000 4.340438 3.709652 5.713913 4.844429 3.799567 6.023813 2.420375 2.527228 1.380303 5.106402 2.857846 4.314101 0.000000 5.728719 4.239219 6.175020 3.759539 6.550389 5.108556 3.823878 6.353343 5.053593 2.452644 2.566377 1.455351 5.299826 0.000000 5.000298 3.715335 6.047818 4.242786 5.110650 5.710620 2.415902 4.327243 2.819449 3.789535 1.426087 2.552882 2.439604 3.094456 0.000000 4.887699 3.735535 4.591190 2.487859 6.039334 3.129381 4.284946 6.520655 5.697037 1.439713 3.792824 2.479050 6.505485 2.833452 4.979470 0.000000 5.185374 4.189542 6.428610 5.042894 4.917953 6.410564 2.771503 3.821446 2.418626 4.897303 2.443675 3.803646 1.418070 4.466107 1.378519 6.187205 0.000000 6.504645 5.078394 6.643061 4.250392 7.466925 5.341157 4.959993 7.486316 6.279060 2.822119 3.829188 2.482726 6.631834 1.419487 4.451461 2.427291 5.828214 0.000000 6.127926 4.855753 5.938272 3.732142 7.219940 4.487721 5.128121 7.535116 6.529863 2.433806 4.298853 2.856777 7.132421 2.475894 5.230239 1.359522 6.557251 1.440463 0.000000 6.625292 5.151616 7.295233 4.942745 7.308536 6.363461 4.422659 6.825824 5.411730 3.766449 3.064756 2.534113 5.335907 1.425794 3.001677 4.242691 4.265895 2.429649 3.751784 0.000000 7.910179 6.472679 8.059030 5.670935 8.853445 6.728866 6.251220 8.786899 7.508268 4.245110 5.016117 3.790834 7.705998 2.465925 5.375031 3.716854 6.738745 1.424568 2.478456 2.794684 0.000000 7.966502 6.489709 8.560589 6.166041 8.680945 7.523128 5.799091 8.195512 6.767733 4.887067 4.430649 3.792749 6.600202 2.447038 4.236456 5.058763 5.429337 2.801290 4.236214 1.378123 2.414324 0.000000 8.547226 7.070350 8.908442 6.483345 9.385293 7.691017 6.600734 9.096199 7.717392 5.089121 5.257773 4.296056 7.694754 2.841392 5.290964 4.852571 6.574307 2.433478 3.739380 2.425640 1.376931 1.416839 0.000000 1.117019 2.153201 2.192249 3.011145 2.172887 3.054973 3.077692 2.799679 3.353027 4.272899 4.315864 4.757623 4.688121 6.106453 5.433880 5.392915 5.574476 6.915470 6.594841 6.894461 8.281554 8.218195 8.853893 0.000000 2.206969 3.271663 1.099086 3.292880 3.246873 2.210282 4.626313 4.570826 5.163713 4.673691 5.692451 5.695593 6.541931 7.011077 6.983731 5.308083 7.331183 7.425830 6.656808 8.116473 8.819825 9.362169 9.688949 2.361665 0.000000 2.203375 3.001873 1.101938 3.054657 2.700373 2.198895 4.196737 4.167773 4.662286 4.378200 5.227049 5.336153 5.954604 6.708310 6.406420 5.063633 6.707094 7.143527 6.395297 7.859669 8.557895 9.122859 9.440401 3.042184 1.767517 0.000000 2.179517 2.780892 2.830185 3.698303 1.107539 3.856632 3.150767 2.180259 2.873806 4.824813 4.385656 5.151633 3.969796 6.583830 5.139912 5.968240 4.977193 7.427575 7.128926 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7.217252 8.102427 7.156572 6.956143 6.575727 7.023659 5.580257 1.988132 6.004741 3.936129 5.601070 0.000000 8.664477 7.278987 8.605638 6.313344 9.711580 7.199543 7.205815 9.754647 8.519915 4.902601 6.021062 4.693595 8.797937 3.480939 6.481534 4.064074 7.876425 2.178368 2.688294 3.914930 1.096766 3.433611 2.169108 9.048756 9.422493 8.899958 9.637285 10.722663 7.058177 7.289568 10.112974 10.606115 9.865161 5.926308 4.762070 8.383722 2.432736 5.001916 0.000000 8.838540 7.364831 9.516720 7.153544 9.469909 8.559734 6.534592 8.818745 7.350882 5.924215 5.156155 4.720431 7.009342 3.465498 4.735895 6.168602 5.779527 3.925639 5.355647 2.162540 3.424370 1.095796 2.187252 9.068400 10.436275 9.898274 9.565015 10.521289 8.901007 8.767954 9.027981 9.464446 7.866597 3.903617 7.233975 5.856528 5.952547 2.463033 4.339023 0.000000 9.751778 8.266606 10.055889 7.638774 10.609663 8.817673 7.781991 10.284323 8.875914 6.224362 6.404135 5.445615 8.793173 3.980749 6.366572 5.872990 7.629447 3.459319 4.652283 3.444906 2.171084 2.191702 1.095345 10.061126 10.941047 10.390647 10.601164 11.668899 8.893428 8.948952 10.575249 11.033261 9.762373 5.551772 6.787553 7.856763 4.784156 4.330718 2.509959 2.522091 0.000000 0.4889576 0.2076063 0.1487136 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= 259 259 259 259 259 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= 15225 NPrTT= 78352 LenC2= 13564 LenP2D= 43863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.29D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -885.758277480778 -885.880802414672 -0.122524933894 -886.051661518030 -0.170859103358 -886.051803812574 -0.000142294544 -886.072353983924 -0.020550171350 -886.073175689746 -0.000821705822 -886.073227344027 -0.000051654281 -886.073239431717 -0.000012087690 -886.073240689188 -0.000001257471 -886.073227690019 0.000012999169 -886.073228051217 -0.000000361199 -886.073227969918 0.000000081299 -886.073228170178 -0.000000200259 -886.073228180485 -0.000000010307 -886.073228180685 -0.000000000200 -886.073228180817 -0.000000000132 -886.073228180780 0.000000000037 -886.073228180780 0.000000000000 -886.073228181 18 8.823011508728e+02 -5.616392415615e+03 2.068283541469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.06936485e-01 2.42009613e-01 2.36011692e-02 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 6 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 1 0.000680774 0.001098732 0.000338659 -0.007887291 -0.004028784 0.003813036 -0.002254517 0.002667235 0.001908838 0.001233836 -0.000865423 -0.002577239 -0.006745575 0.001027540 0.000405076 0.002655542 0.008734169 0.000443909 -0.011350892 0.005039661 0.001022864 -0.011375326 -0.002856284 0.001655770 -0.001839037 0.008263551 0.002595457 -0.004025727 0.015603535 -0.001763271 0.010598422 -0.003543816 -0.000823084 0.006008679 -0.012369568 0.001507719 0.004675940 -0.009991102 -0.001279242 -0.009993603 -0.008545579 0.000880457 0.016670636 0.004775849 0.000587309 -0.016952658 0.003189939 0.002279746 -0.008480205 -0.013646331 -0.001349670 0.008632159 0.015197473 -0.003354340 0.017456414 -0.005488505 -0.002869840 -0.013987952 -0.005731449 0.000490738 -0.003318256 0.010517411 -0.003212815 0.012498926 -0.005092996 0.002558201 0.009591487 -0.010536024 0.001244612 -0.000488818 -0.001646076 -0.003290816 -0.002027891 0.002678715 0.001281134 -0.000622588 -0.001895379 -0.002811277 0.002287633 0.000621235 -0.000171988 -0.002366020 -0.000334422 0.001012111 0.001172980 0.002818961 -0.001040198 0.001145878 0.002886857 0.001584492 -0.001271637 0.001999596 -0.000013126 0.001566097 -0.000890044 0.001009705 -0.005801526 -0.003196368 -0.000778144 -0.001529622 -0.001295101 -0.003281073 -0.000747470 0.003915111 0.000023500 0.002115812 -0.003539593 -0.001910715 0.003289544 0.003672604 -0.000649916 0.001934585 0.001003943 0.002588124 0.002867969 0.004198977 -0.000378040 0.000709070 -0.004237310 0.002204314 0.005274228 -0.000180938 0.000119024 0.017456414 0.005752795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.081105433805 -886.081126323551 -0.000020889747 -886.081125971416 0.000000352135 -886.081126417511 -0.000000446095 -886.081126453383 -0.000000035872 -886.081126455781 -0.000000002398 -886.081126456289 -0.000000000508 -886.081126456393 -0.000000000104 -886.081126456347 0.000000000046 -886.081126456 9 8.813800243519e+02 -5.581708125972e+03 2.051462515302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.916988 -9.916765 -9.914753 -9.913107 -9.912712 -9.910253 -9.907272 -9.904181 -9.903010 -9.902823 -9.902645 -9.902435 -9.901960 -9.901697 -9.900843 -9.900710 -9.900207 -9.899809 -9.898625 -9.897555 -9.896636 -9.896256 -9.896004 -0.809068 -0.786276 -0.765007 -0.749035 -0.722719 -0.704046 -0.690610 -0.679605 -0.661316 -0.647968 -0.632438 -0.617918 -0.569579 -0.562593 -0.552460 -0.547884 -0.532749 -0.515506 -0.500239 -0.471481 -0.461290 -0.453257 -0.446470 -0.428252 -0.416588 -0.406127 -0.402958 -0.394094 -0.391688 -0.377787 -0.374139 -0.368124 -0.360539 -0.353369 -0.349814 -0.344456 -0.339288 -0.336512 -0.330273 -0.320892 -0.316685 -0.310090 -0.301985 -0.297596 -0.293900 -0.286593 -0.282923 -0.274307 -0.265798 -0.260530 -0.242881 -0.226472 -0.219082 -0.188734 -0.176689 -0.073533 -0.061678 -0.035507 -0.024769 0.005533 0.022638 0.065871 0.083671 0.086104 0.093396 0.104299 0.106523 0.111853 0.115147 0.122333 0.129856 0.131612 0.133039 0.137678 0.141372 0.146700 0.154866 0.158744 0.165128 0.170621 0.176581 0.180024 0.186319 0.187201 0.192279 0.193854 0.201287 0.212681 0.216621 0.218323 0.223474 0.228983 0.230853 0.235274 0.241769 0.246485 0.252825 0.257111 0.261552 0.270424 0.276580 0.280779 0.289753 0.292309 0.297253 0.303379 0.308439 0.313085 0.316884 0.323023 0.327852 0.335584 0.340470 0.343050 0.347372 0.348454 0.354731 0.356316 0.363378 0.366638 0.369786 0.381260 0.385049 0.387486 0.390493 0.393947 0.394987 0.400567 0.406974 0.407975 0.411858 0.423363 0.429562 0.430298 0.433377 0.440393 0.446925 0.449552 0.461192 0.469639 0.473913 0.485764 0.492053 0.503238 0.511778 0.515709 0.520741 0.530446 0.537502 0.541915 0.547907 0.558472 0.568739 0.572827 0.580960 0.592015 0.604211 0.615100 0.619153 0.636305 0.643293 0.644731 0.653904 0.668109 0.670478 0.677578 0.704860 0.710792 0.715664 0.731266 0.741617 0.760962 0.768470 0.801604 0.820511 0.854741 0.874352 0.881566 0.901034 0.912637 0.938481 0.951345 0.956796 0.972007 0.976404 0.978638 0.986104 0.994212 1.005722 1.009039 1.015287 1.028815 1.040399 1.085028 1.089849 1.099284 1.120532 1.144286 1.150445 1.153163 1.175253 1.178899 1.185844 1.189639 1.217679 1.229123 1.247367 1.256407 1.270229 1.279567 1.292174 1.301604 1.331885 1.364186 1.373014 1.424171 1.442098 1.482049 1.496939 1.553242 22.281087 22.455140 22.491957 22.532500 22.566872 22.580271 22.585509 22.602328 22.620194 22.649151 22.661550 22.671258 22.682210 22.693021 22.698870 22.721407 22.737652 22.758298 22.784231 22.788177 22.804315 22.816973 22.880414 15.953947 15.953527 15.953650 15.952829 15.953434 15.953892 15.951400 15.957262 15.954940 15.953397 15.955163 15.955011 15.951667 15.953646 15.955329 15.957044 15.957252 15.953736 15.954286 15.953685 15.949799 15.957829 15.957930 1.437154 1.457551 1.456035 1.466499 1.488040 1.488875 1.538691 1.611320 1.628474 1.631957 1.587122 1.558308 1.495517 1.449057 1.440903 1.483602 1.478094 1.383842 1.372521 1.349924 1.153103 1.265186 1.258034 1.195727 1.272085 1.204427 1.188697 1.179694 1.315188 1.331910 1.304620 1.086085 1.267426 1.224609 1.111636 1.346124 1.313928 1.356284 1.045512 1.255504 1.389667 1.195537 1.380490 1.394041 1.150565 1.136453 1.452635 1.534322 1.428300 1.128102 1.193249 1.170790 1.187363 1.236061 1.282518 1.399894 1.431679 1.410434 1.450155 1.493106 1.538389 1.602228 1.049409 1.226550 1.213451 1.181565 1.380868 1.216330 1.257022 1.140267 1.194712 1.147080 1.302996 1.327114 1.306450 1.337432 1.188983 1.193616 1.320954 1.276297 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.17430 0.81404 0.72133 0.58271 0.87202 0.85930 0.90027 0.05718 0.03053 0.15961 1.17433 0.81355 0.74867 0.47537 0.90997 0.93000 0.76859 -0.03882 0.02418 0.19601 1.17433 0.81418 0.72350 0.65180 0.86146 0.86776 0.91518 0.11952 0.14717 0.22738 1.17434 0.81366 0.74773 0.45125 0.92175 0.90158 0.77569 -0.06033 0.01208 0.20496 1.17430 0.81422 0.72260 0.64482 0.90092 0.84953 0.90419 0.20406 0.06051 0.19972 1.17427 0.81417 0.72089 0.65712 0.85148 0.89260 0.92377 0.10760 0.16062 0.22992 1.17429 0.81363 0.74469 0.52085 0.91655 0.92186 0.78708 -0.05275 0.13331 0.21169 1.17426 0.81416 0.72031 0.66601 0.87351 0.88377 0.91602 0.15202 0.16075 0.21737 1.17438 0.81378 0.75381 0.41577 0.89550 0.92114 0.76363 -0.15598 -0.16557 0.19453 1.17432 0.81373 0.74714 0.50804 0.92023 0.91495 0.77725 -0.06947 -0.33154 0.21088 1.17433 0.81375 0.74700 0.48310 0.90740 0.91161 0.78372 -0.25066 -0.07831 0.17603 1.17432 0.81370 0.74279 0.52440 0.90365 0.90920 0.78417 -0.12630 -0.02255 0.23317 1.17437 0.81401 0.74844 0.58601 0.92118 0.92323 0.77557 0.16799 0.11652 0.24487 1.17435 0.81373 0.74687 0.50607 0.90796 0.90749 0.78288 -0.12312 -0.07166 0.17956 1.17435 0.81394 0.74988 0.57239 0.94317 0.90046 0.77727 0.23860 0.05204 0.23273 1.17435 0.81394 0.74806 0.57463 0.92817 0.93026 0.76438 0.11039 0.17720 0.24730 1.17440 0.81411 0.75253 0.52533 0.90981 0.92852 0.76996 -0.01404 0.16174 0.24359 1.17435 0.81381 0.75384 0.45359 0.92065 0.91039 0.77533 -0.19527 -0.20831 0.19157 1.17437 0.81395 0.74928 0.57888 0.94005 0.91303 0.76412 0.21081 0.10682 0.24860 1.17436 0.81393 0.75179 0.55904 0.93448 0.90475 0.77803 0.09923 0.15956 0.22795 1.17438 0.81398 0.75147 0.56500 0.91652 0.92684 0.77036 0.10277 0.17670 0.24881 1.17440 0.81411 0.75318 0.53354 0.92007 0.91286 0.77413 -0.00058 0.14466 0.23666 1.17440 0.81413 0.75289 0.54073 0.93684 0.90306 0.76865 0.14185 0.00056 0.22483 0.51364 0.24471 0.51605 0.26107 0.51351 0.26970 0.51266 0.26918 0.51523 0.26846 0.51321 0.26596 0.51106 0.25996 0.51040 0.26641 0.51380 0.26237 0.51661 0.24649 0.51828 0.20377 0.51787 0.23533 0.51673 0.25944 0.51604 0.24741 0.51797 0.20985 0.51662 0.24337 0.51642 0.25647 0.51623 0.25524 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 C 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 H -0.171289 -0.001856 -0.502276 0.057286 -0.474858 -0.532440 -0.171209 -0.578181 0.388988 0.334470 0.332027 0.063458 -0.472188 0.175889 -0.454836 -0.468691 -0.265959 0.410049 -0.499923 -0.403135 -0.446837 -0.263036 -0.257953 0.241650 0.222879 0.216785 0.218161 0.216314 0.220835 0.228980 0.223191 0.223831 0.236895 0.277951 0.246804 0.223828 0.236549 0.272182 0.240018 0.227113 0.228531 0.00000 -5.15287590e-01 2.61315910e-01 5.34507947e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3097 0.6642 0.1359 1.4748 -115.7508 -119.6000 -138.9073 -0.6800 -1.3152 -0.7134 9.0019 5.1527 -14.1546 -0.6800 -1.3152 -0.7134 37.5769 -10.8307 4.8175 12.8384 -5.3945 6.3659 -8.6739 2.0603 -6.1812 -11.9704 -6127.5403 -2715.3078 -267.9587 97.6738 -20.1161 93.3749 22.0778 -10.9579 3.4140 -1477.7384 -1219.6608 -548.7302 -34.2821 6.4634 3.8167 0 -886.0811265 6.792E-9 3.113E-5 6.6926947,3.8308924,-10.5235871,-0.5055919,-0.9778189,-0.5303748 C01 [X(C23H18)] -0.5152876 0.2613159 0.0534508 @ -0.000022033 -0.000059554 0.000002791 -0.000019161 -0.000065184 -0.000011244 0.000035917 0.000035450 -0.000067159 0.000070094 0.000019339 -0.000010662 0.000054975 0.000045959 0.000024596 -0.000054308 -0.000049029 0.000030115 0.000061763 0.000080410 -0.000018628 -0.000001845 0.000009153 0.000008678 -0.000039636 -0.000100299 -0.000006314 -0.000043150 -0.000027924 0.000029316 -0.000008349 0.000035651 0.000013740 -0.000030050 -0.000052579 -0.000008379 -0.000009369 0.000085985 0.000035279 0.000085768 0.000039659 -0.000033730 -0.000011878 -0.000045778 0.000017466 0.000065761 0.000017507 -0.000011087 0.000061860 0.000030498 -0.000014418 -0.000061659 -0.000071300 0.000029873 -0.000040904 0.000048734 -0.000009510 -0.000025447 0.000003615 0.000002693 0.000009414 -0.000007140 0.000007940 -0.000018469 0.000033099 0.000003749 -0.000008902 0.000018481 -0.000014315 0.000005178 0.000014374 -0.000006367 -0.000027611 0.000008528 0.000014300 -0.000001901 -0.000005255 0.000029687 -0.000005410 -0.000010785 -0.000011660 -0.000009832 -0.000017612 -0.000005585 0.000008862 0.000013141 -0.000010970 -0.000007387 0.000004143 -0.000016531 0.000003804 -0.000005356 -0.000005863 0.000002668 -0.000012416 -0.000003328 0.000003648 -0.000021383 -0.000010484 0.000015593 0.000017023 0.000002553 -0.000018768 -0.000003795 0.000003927 -0.000018891 -0.000007455 0.000006883 0.000006412 -0.000008932 -0.000002599 -0.000013072 0.000002164 0.000001960 -0.000006331 0.000011592 0.000000270 0.000014682 0.000004203 0.000001074 -0.000002036 -0.000006933 0.000011940 276.24609999999984 AuxInfo=1/0/N:23,22,17,21,13,20,15,8,5,19,3,16,6,18,9,1,14,4,10,11,2,7,12/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41CC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s5;s7s8;s4;s7;s10s11;s9;s12;s11;s10;s13s15;s14;s16s18;s14;s18;s20;s21s22;s1;s3;s3;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000200140 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C23H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.24609999999984 0 1 AuxInfo=1/0/N:23,22,17,21,13,20,15,8,5,19,3,16,6,18,9,1,14,4,10,11,2,7,12/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41CC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s5;s7s8;s4;s7;s10s11;s9;s12;s11;s10;s13s15;s14;s16s18;s14;s18;s20;s21s22;s1;s3;s3;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13739.inp" -scrdir="/scratch/" chk=000200140-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200140 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 12 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 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000183 0.000055 0.007045 0.001483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.889369e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.7844928395 266 624 266 78 78 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 0 276.24609999999984 AuxInfo=1/0/N:23,22,17,21,13,20,15,8,5,19,3,16,6,18,9,1,14,4,10,11,2,7,12/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41CC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s5;s7s8;s4;s7;s10s11;s9;s12;s11;s10;s13s15;s14;s16s18;s14;s18;s20;s21s22;s1;s3;s3;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.513926 0.000000 1.561813 2.387292 0.000000 2.414611 1.382511 2.423300 0.000000 1.545872 2.503749 2.669431 3.656570 0.000000 2.490947 2.383438 1.569908 1.527748 3.863059 0.000000 2.605892 1.428848 3.738458 2.460340 2.935729 3.747792 0.000000 2.532414 2.869809 3.982595 4.239186 1.555690 4.881635 2.557356 0.000000 2.980127 2.465448 4.368108 3.740163 2.574552 4.808704 1.437202 1.529407 0.000000 3.772188 2.447813 3.834962 1.440059 4.880761 2.688464 2.876359 5.187569 4.306635 0.000000 3.903285 2.475359 4.785812 2.865815 4.349122 4.373243 1.447361 3.908712 2.526539 2.504308 0.000000 4.356267 2.848939 4.839083 2.491603 5.181316 3.962663 2.512691 5.065919 3.849736 1.444097 1.470106 0.000000 4.378023 3.735439 5.729948 4.882875 3.822659 6.085887 2.441936 2.566313 1.401109 5.156108 2.883802 4.352211 0.000000 5.797892 4.298440 6.212566 3.804414 6.636195 5.167254 3.873187 6.421807 5.104730 2.488350 2.591594 1.465632 5.350151 0.000000 5.047082 3.750996 6.053461 4.276755 5.155104 5.767494 2.448281 4.382165 2.854096 3.830232 1.434476 2.571528 2.463162 3.128745 0.000000 4.906336 3.760993 4.587905 2.498128 6.115895 3.145115 4.315944 6.575115 5.742247 1.441795 3.824077 2.502999 6.564264 2.860877 5.026511 0.000000 5.230760 4.226301 6.438312 5.087168 4.946672 6.477291 2.805306 3.868054 2.447827 4.954328 2.470993 3.843861 1.424581 4.522073 1.401961 6.253550 0.000000 6.575047 5.146433 6.677285 4.298145 7.571364 5.393443 5.028723 7.576527 6.356603 2.860426 3.882429 2.517665 6.716228 1.450718 4.520917 2.448516 5.920591 0.000000 6.176447 4.908260 5.957643 3.768381 7.318203 4.527448 5.183049 7.614459 6.597547 2.461326 4.344254 2.888268 7.209988 2.500626 5.290797 1.382696 6.640775 1.439670 0.000000 6.727904 5.236375 7.364559 5.008247 7.413668 6.441784 4.496737 6.914480 5.482878 3.817373 3.110143 2.560153 5.402020 1.436212 3.056543 4.277412 4.340061 2.456732 3.776303 0.000000 7.989266 6.548039 8.100853 5.725005 8.964285 6.785743 6.328104 8.884516 7.593974 4.289404 5.075727 3.829330 7.799375 2.497845 5.454763 3.745997 6.842634 1.430876 2.485146 2.818683 0.000000 8.087064 6.593215 8.645253 6.247112 8.808420 7.613108 5.896146 8.308371 6.865249 4.953122 4.500893 3.839969 6.696471 2.480025 4.322831 5.104746 5.536545 2.831281 4.264211 1.400707 2.432883 0.000000 8.659758 7.172334 8.983802 6.563683 9.516476 7.776824 6.699528 9.213344 7.820554 5.157279 5.333475 4.350533 7.800336 2.885599 5.383702 4.903333 6.689947 2.464230 3.768788 2.454913 1.397693 1.425021 0.000000 1.113025 2.154193 2.197519 2.989059 2.165006 2.981255 3.116084 2.804466 3.392662 4.276284 4.388901 4.820316 4.763770 6.189839 5.523900 5.374646 5.669219 6.984288 6.619651 7.027924 8.363004 8.367711 8.983196 0.000000 2.237499 3.333401 1.104062 3.360494 3.218811 2.237494 4.685805 4.584145 5.202247 4.754195 5.785977 5.814176 6.591216 7.154848 7.062196 5.379187 7.395117 7.559747 6.760271 8.303080 8.966630 9.567863 9.880188 2.435625 0.000000 2.188633 2.888848 1.107431 2.931750 2.741894 2.198322 4.059719 4.176267 4.573608 4.225843 5.067182 5.184080 5.846623 6.559235 6.225509 4.930483 6.548971 7.000301 6.263320 7.736344 8.417901 9.012066 9.322954 3.067388 1.786786 0.000000 2.178710 2.809876 2.846564 3.776999 1.108093 3.983236 3.157821 2.191089 2.864895 4.910050 4.416818 5.220276 3.946643 6.659875 5.140718 6.079359 4.951635 7.536839 7.251393 7.495594 8.922683 8.868356 9.515618 3.081045 3.542995 2.487432 0.000000 2.201899 3.472248 3.038429 4.536473 1.106559 4.457591 3.999422 2.193938 3.520957 5.847296 5.430136 6.236544 4.687506 7.693196 6.217505 7.017695 5.914538 8.596430 8.271773 8.473865 9.999453 9.869270 10.574764 2.478377 3.225628 3.097212 1.786764 0.000000 3.413251 3.245469 2.231917 2.211096 4.613036 1.105869 4.503371 5.722798 5.594839 3.003198 4.954299 4.372491 6.803963 5.444861 6.304142 3.050666 7.092968 5.437121 4.379768 6.813525 6.778716 7.894870 7.890951 4.025177 2.803126 2.405912 4.505295 5.189366 0.000000 3.039880 3.028231 2.226011 2.186285 4.539859 1.109788 4.378867 5.481381 5.455607 3.128328 4.955176 4.417128 6.750465 5.485352 6.384702 3.366417 7.137784 5.606704 4.686412 6.725859 6.934610 7.830423 7.941276 3.143367 2.449121 3.077933 4.854479 5.015378 1.778115 0.000000 2.802181 3.272366 4.323825 4.623613 2.177298 5.199973 3.058019 1.111010 2.164458 5.588412 4.375889 5.473084 3.099099 6.777994 4.884262 6.963923 4.379803 7.946498 8.004152 7.192727 9.231030 8.568738 9.515839 2.614995 4.743669 4.742792 3.093718 2.484296 6.159541 5.595640 0.000000 3.498739 3.884479 4.831967 5.228911 2.198005 5.842070 3.432983 1.105934 2.166977 6.135929 4.663028 5.924651 2.687299 7.239785 4.873484 7.524208 4.084386 8.436383 8.529461 7.642656 9.713643 9.017937 9.978189 3.809452 5.391109 4.847289 2.520159 2.534502 6.608161 6.503002 1.773932 0.000000 5.020540 4.627031 6.417608 5.853762 4.184505 6.956719 3.443313 2.786941 2.169169 6.223743 3.980341 5.448908 1.096727 6.424275 3.449373 7.638072 2.187767 7.800459 8.303521 6.392644 8.856209 7.642535 8.796707 5.344912 7.201691 6.479662 4.312032 4.867699 7.688186 7.624568 3.238058 2.485231 0.000000 6.019101 4.644023 6.906886 4.942447 6.194296 6.452400 3.446966 5.467845 3.941265 4.210710 2.195506 2.829744 3.437893 2.865106 1.091722 5.188129 2.149534 4.181970 5.167725 2.479615 4.884495 3.554786 4.639291 6.513177 7.939446 7.047416 6.109390 7.270529 6.879362 7.050169 5.971394 5.924842 4.329075 0.000000 4.950307 4.079747 4.299506 2.702138 6.243912 2.765333 4.919180 6.933244 6.306378 2.186461 4.680248 3.482152 7.267663 3.954859 5.957481 1.095080 7.107682 3.445028 2.154275 5.367038 4.630773 6.165611 5.870790 5.407142 4.948885 4.626981 6.194749 7.035919 2.410857 2.871352 7.309026 7.894614 8.309261 6.200666 0.000000 6.294328 5.318084 7.503962 6.151031 5.900335 7.551183 3.900051 4.743641 3.433724 5.927293 3.457128 4.728684 2.182736 5.186859 2.160978 7.163020 1.095876 6.569520 7.420004 4.765736 7.334709 5.788299 7.008155 6.726206 8.463099 7.563260 5.850691 6.822726 8.130295 8.223129 5.233811 4.774320 2.508570 2.460562 8.059850 0.000000 7.066921 5.882971 6.676688 4.657141 8.253221 5.179693 6.249021 8.641207 7.667182 3.460341 5.435573 3.983448 8.294731 3.486130 6.351762 2.160728 7.709935 2.189104 1.096388 4.639448 2.696130 4.879375 4.088222 7.501915 7.403379 6.949750 8.154278 9.170789 4.862401 5.246920 9.031331 9.560099 9.386401 6.162732 2.498316 8.462012 0.000000 6.527873 5.094164 7.377857 5.155684 7.062927 6.649276 4.136431 6.359065 4.902376 4.186788 2.825999 2.803343 4.655077 2.190240 2.466120 4.933813 3.569044 3.449502 4.662824 1.091886 3.906687 2.148226 3.432591 6.764345 8.307868 7.773752 7.217252 8.102427 7.156572 6.956143 6.575728 7.023659 5.580257 1.988131 6.004741 3.936129 5.601071 0.000000 8.664477 7.278987 8.605638 6.313344 9.711581 7.199544 7.205815 9.754646 8.519915 4.902602 6.021061 4.693595 8.797937 3.480940 6.481535 4.064074 7.876425 2.178369 2.688293 3.914930 1.096766 3.433611 2.169108 9.048756 9.422493 8.899958 9.637286 10.722663 7.058177 7.289567 10.112974 10.606115 9.865161 5.926308 4.762070 8.383722 2.432736 5.001917 0.000000 8.838539 7.364830 9.516719 7.153544 9.469909 8.559733 6.534591 8.818745 7.350882 5.924214 5.156154 4.720430 7.009341 3.465497 4.735895 6.168601 5.779527 3.925638 5.355646 2.162539 3.424369 1.095796 2.187251 9.068400 10.436274 9.898274 9.565015 10.521288 8.901007 8.767953 9.027981 9.464446 7.866597 3.903617 7.233975 5.856528 5.952547 2.463032 4.339022 0.000000 9.751778 8.266605 10.055889 7.638775 10.609664 8.817673 7.781991 10.284324 8.875914 6.224363 6.404135 5.445615 8.793173 3.980750 6.366573 5.872990 7.629447 3.459320 4.652282 3.444906 2.171084 2.191703 1.095346 10.061126 10.941047 10.390647 10.601164 11.668899 8.893428 8.948952 10.575250 11.033261 9.762374 5.551772 6.787553 7.856764 4.784156 4.330719 2.509959 2.522091 0.000000 C23H18 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 0 276.24609999999984 AuxInfo=1/0/N:23,22,17,21,13,20,15,8,5,19,3,16,6,18,9,1,14,4,10,11,2,7,12/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:41CC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s2;s5;s7s8;s4;s7;s10s11;s9;s12;s11;s10;s13s15;s14;s16s18;s14;s18;s20;s21s22;s1;s3;s3;s5;s5;s6;s6;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4889577 0.2076063 0.1487136 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= 15225 NPrTT= 78352 LenC2= 13564 LenP2D= 43863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.29D-05 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -885.787405661566 -885.899950268223 -0.112544606657 -886.054775737823 -0.154825469600 -886.056479715286 -0.001703977463 -886.079972044623 -0.023492329337 -886.080989017070 -0.001016972447 -886.081053064944 -0.000064047874 -886.081067132445 -0.000014067501 -886.081068782350 -0.000001649905 -886.081177840661 -0.000109058311 -886.081178108999 -0.000000268337 -886.081178081504 0.000000027494 -886.081178331006 -0.000000249502 -886.081178344622 -0.000000013616 -886.081178344858 -0.000000000236 -886.081178344912 -0.000000000054 -886.081178344964 -0.000000000052 -886.081178344945 0.000000000019 -886.081178345 18 8.813797902008e+02 -5.581707738231e+03 2.051462276846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062400. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.12D+03 1.78D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.01D+02 2.35D+00. 123 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.24D+00 6.40D-02. 123 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 4.56D-04 1.37D-03. 85 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.04D-08 1.21D-05. 9 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 6.35D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 5.13D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.362 7.602 292.487 4.689 3.691 117.792 749.954 25.459 656.388 23.739 14.412 207.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4949.600S Sun Nov 5 13:53:22 2017 -9.91699 -9.91676 -9.91475 -9.91311 -9.91271 -9.91026 -9.90727 -9.90419 -9.90301 -9.90282 -9.90265 -9.90244 -9.90197 -9.90170 -9.90085 -9.90071 -9.90021 -9.89981 -9.89863 -9.89756 -9.89665 -9.89626 -9.89600 -0.80907 -0.78628 -0.76501 -0.74904 -0.72272 -0.70405 -0.69061 -0.67961 -0.66132 -0.64797 -0.63244 -0.61792 -0.56958 -0.56260 -0.55246 -0.54788 -0.53275 -0.51551 -0.50024 -0.47148 -0.46129 -0.45326 -0.44647 -0.42826 -0.41659 -0.40613 -0.40296 -0.39410 -0.39169 -0.37779 -0.37414 -0.36812 -0.36054 -0.35337 -0.34981 -0.34446 -0.33929 -0.33651 -0.33028 -0.32089 -0.31669 -0.31009 -0.30199 -0.29760 -0.29390 -0.28659 -0.28292 -0.27431 -0.26580 -0.26053 -0.24288 -0.22648 -0.21908 -0.18874 -0.17669 -0.07354 -0.06168 -0.03551 -0.02477 0.00553 0.02263 0.06587 0.08366 0.08610 0.09339 0.10429 0.10652 0.11185 0.11514 0.12233 0.12985 0.13161 0.13304 0.13768 0.14137 0.14670 0.15486 0.15874 0.16513 0.17062 0.17658 0.18002 0.18631 0.18720 0.19227 0.19385 0.20129 0.21268 0.21662 0.21832 0.22347 0.22898 0.23085 0.23527 0.24177 0.24647 0.25282 0.25713 0.26155 0.27041 0.27657 0.28076 0.28974 0.29229 0.29725 0.30336 0.30843 0.31309 0.31688 0.32302 0.32784 0.33557 0.34046 0.34305 0.34737 0.34845 0.35473 0.35632 0.36337 0.36663 0.36979 0.38125 0.38505 0.38748 0.39049 0.39395 0.39498 0.40058 0.40695 0.40799 0.41185 0.42335 0.42956 0.43030 0.43337 0.44039 0.44692 0.44955 0.46119 0.46964 0.47391 0.48575 0.49205 0.50324 0.51177 0.51571 0.52074 0.53044 0.53751 0.54191 0.54790 0.55847 0.56874 0.57282 0.58095 0.59201 0.60421 0.61510 0.61914 0.63628 0.64329 0.64474 0.65390 0.66810 0.67047 0.67758 0.70485 0.71079 0.71566 0.73127 0.74162 0.76097 0.76847 0.80161 0.82049 0.85473 0.87435 0.88156 0.90102 0.91264 0.93847 0.95134 0.95679 0.97200 0.97640 0.97863 0.98610 0.99421 1.00572 1.00902 1.01529 1.02882 1.04040 1.08503 1.08984 1.09928 1.12053 1.14429 1.15044 1.15316 1.17525 1.17889 1.18584 1.18963 1.21767 1.22912 1.24737 1.25641 1.27023 1.27957 1.29218 1.30160 1.33188 1.36419 1.37300 1.42417 1.44209 1.48205 1.49694 1.55324 22.28108 22.45514 22.49195 22.53250 22.56687 22.58027 22.58551 22.60232 22.62019 22.64915 22.66155 22.67125 22.68221 22.69302 22.69887 22.72140 22.73765 22.75829 22.78423 22.78818 22.80431 22.81697 22.88040 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 C 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 H -0.171346 -0.002352 -0.502083 0.057304 -0.474934 -0.532360 -0.171099 -0.578129 0.388886 0.334600 0.332042 0.063447 -0.472167 0.175943 -0.454825 -0.468652 -0.265937 0.409969 -0.499940 -0.403161 -0.446813 -0.263015 -0.257961 0.241718 0.222847 0.216756 0.218203 0.216347 0.220828 0.228980 0.223188 0.223829 0.236896 0.277951 0.246810 0.223821 0.236548 0.272198 0.240016 0.227110 0.228538 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 C C C C C C C C C C C C C C C C C C C C C C C 0.070372 -0.002352 -0.062480 0.057304 -0.040384 -0.082552 -0.171099 -0.131112 0.388886 0.334600 0.332042 0.063447 -0.235271 0.175943 -0.176874 -0.221842 -0.042117 0.409969 -0.263392 -0.130963 -0.206797 -0.035905 -0.029423 0.00000 5.25406825e-01 -2.39928085e-01 5.45330295e-02 3.85362396e+02 7.60209147e+00 2.92486641e+02 4.68902000e+00 3.69076928e+00 1.17792248e+02 -3.6871 -0.0003 -0.0002 0.0006 2.9186 8.0193 56.8849 69.2482 99.7555 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 56.8814 69.2400 99.7515 131.9010 145.4693 168.9514 199.0011 224.0983 255.5974 268.2553 285.0258 318.2376 334.1438 373.8924 409.7748 421.7133 425.9607 438.4017 484.0577 487.7521 509.0630 525.8714 537.1733 559.5819 582.8851 593.4749 603.8767 627.8930 636.0060 667.1071 697.1791 709.5134 759.0058 766.1615 775.3977 784.7240 804.0513 820.5241 830.7159 842.1191 853.7607 881.9823 889.7207 916.6948 922.5116 925.7244 944.4706 958.0201 964.2251 974.1371 982.9705 993.7617 1000.9780 1028.9472 1033.7007 1058.4002 1060.7243 1069.6843 1092.3957 1124.0049 1134.1509 1139.3233 1162.8258 1172.0872 1174.5942 1185.0379 1195.9354 1205.0149 1229.0558 1237.1311 1247.0650 1265.1166 1276.7701 1281.6304 1286.8977 1302.7740 1313.5667 1321.7800 1339.3592 1361.3932 1371.4353 1393.9959 1395.8560 1405.5336 1422.0262 1440.0012 1450.5775 1457.7676 1460.8207 1465.5026 1472.6743 1499.1953 1513.4654 1530.0614 1569.1798 1601.7668 1610.5216 1612.8611 1635.2002 2928.4422 2955.8022 2966.0603 2981.3015 2992.5430 3030.4401 3033.8908 3045.7891 3068.1629 3118.4244 3119.4672 3123.1294 3132.6794 3141.5949 3150.0712 3155.7468 3170.6405 3182.2283 4.4912 3.7801 4.0044 4.5570 2.5610 3.0665 3.0891 2.6183 4.3108 3.7750 3.8079 4.4175 4.1531 3.9505 4.5983 3.3810 5.0071 3.5252 3.6409 3.5033 4.0585 5.4660 3.8029 4.1439 4.4207 3.2040 3.7748 3.5504 5.5610 3.1327 3.4676 5.6568 1.5358 3.2364 1.6550 3.0031 4.0324 2.2766 1.8737 2.0789 2.0929 1.6058 3.2714 1.6365 3.1647 3.5592 2.1255 1.4806 1.8128 1.3570 1.4142 2.2982 1.3836 3.2182 2.6211 2.1283 2.3677 2.4799 1.9896 1.8300 1.3848 1.9930 1.3969 1.3581 1.1098 1.2755 1.2591 1.3451 2.0665 2.0528 1.6108 1.3681 1.5081 1.3839 1.7662 2.1235 1.4564 1.7958 1.6252 3.5631 3.7176 7.2106 4.3772 3.4624 2.9332 2.4445 1.9680 1.1679 1.2125 1.1013 1.1092 3.5910 5.3303 4.9214 7.7470 6.3854 7.6979 6.1915 8.4162 1.0818 1.0664 1.0646 1.0604 1.0642 1.0946 1.0933 1.1040 1.1025 1.0874 1.0867 1.0865 1.0898 1.0934 1.0974 1.0969 1.0963 1.0936 0.0086 0.0107 0.0235 0.0467 0.0319 0.0516 0.0721 0.0775 0.1659 0.1601 0.1823 0.2636 0.2732 0.3254 0.4549 0.3543 0.5353 0.3992 0.5026 0.4911 0.6197 0.8906 0.6465 0.7645 0.8849 0.6649 0.8110 0.8247 1.3253 0.8214 0.9930 1.6778 0.5213 1.1193 0.5863 1.0896 1.5360 0.9031 0.7618 0.8686 0.8988 0.7360 1.5258 0.8102 1.5868 1.7970 1.1171 0.8006 0.9930 0.7587 0.8051 1.3372 0.8168 2.0075 1.6502 1.4047 1.5696 1.6718 1.3988 1.3622 1.0495 1.5243 1.1129 1.0993 0.9022 1.0553 1.0611 1.1507 1.8392 1.8511 1.4760 1.2901 1.4485 1.3393 1.7234 2.1235 1.4806 1.8486 1.7177 3.8909 4.1197 8.2555 5.0249 4.0300 3.4947 2.9866 2.4399 1.4623 1.5244 1.3936 1.4173 4.7553 7.1936 6.7882 11.2391 9.6524 11.7640 9.4894 13.2589 5.4662 5.4893 5.5182 5.5529 5.6150 5.9228 5.9291 6.0340 6.1146 6.2301 6.2302 6.2437 6.3010 6.3579 6.4162 6.4358 6.4937 6.5246 0.5901 0.0052 0.7817 1.1328 0.2436 3.6650 0.3480 0.2430 0.5571 1.7527 0.3879 1.4426 0.6054 0.0671 4.3260 1.6135 0.9626 1.3500 0.7649 1.1650 7.1272 2.6008 0.5330 4.3045 2.0519 4.2695 1.8403 4.6117 2.1403 7.2553 3.9702 1.9836 46.9570 18.5359 32.5394 0.5698 6.0124 4.0621 59.2410 0.5047 7.0986 14.5113 1.6376 1.1745 0.4726 4.6769 0.9653 1.3184 2.9036 0.7089 1.2048 1.3006 0.6753 1.1711 8.2620 1.1599 0.1397 3.2806 0.2326 12.1818 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