Gaussian 09 GINC-KIMIK2027 CBGUSER 000186207 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 302.2634999999998 0 1 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29282.inp" -scrdir="/scratch/" chk=000186207.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 000186207 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 25 9 11 3 4 9 6 8 5 10 7 13 7 15 17 11 16 12 14 18 20 14 26 19 27 28 22 29 21 30 23 31 19 32 33 24 34 24 25 23 35 36 37 38 39 40 1.3382 1.3807 1.4041 1.4477 1.4468 1.4679 1.4385 1.4174 1.423 1.4641 1.4068 1.4185 1.4154 1.4156 1.4296 1.4307 1.4633 1.4581 1.4015 1.4398 1.3485 1.0925 1.3939 1.0914 1.0909 1.3861 1.0927 1.3753 1.0911 1.3852 1.0918 1.3975 1.0892 1.0897 1.3653 1.0923 1.4351 1.4938 1.4063 1.0888 1.0889 1.0892 1.1001 1.0997 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 6 2 2 5 4 4 7 3 3 7 5 5 6 3 3 11 1 1 2 4 4 14 1 1 8 9 9 14 5 5 19 10 10 12 6 6 22 8 8 21 7 7 23 10 10 19 13 13 18 11 11 24 16 16 24 15 15 23 17 17 22 20 20 21 21 21 21 38 38 39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 4 9 9 6 8 8 5 10 10 7 13 13 7 15 15 6 17 17 11 16 16 2 12 12 14 18 18 8 20 20 14 26 26 19 27 27 12 28 28 22 29 29 21 30 30 23 31 31 19 32 32 18 33 33 24 34 34 24 25 25 23 35 35 22 36 36 21 37 37 38 39 40 39 40 40 118.175 121.6929 119.5995 118.685 117.7276 117.5612 124.7102 119.8983 120.1808 119.8857 118.6204 118.9523 122.3639 119.782 122.1232 117.9996 120.3297 120.1686 119.3964 117.9391 124.887 117.0989 122.5389 118.062 119.3991 119.3182 119.6685 121.0125 123.0644 116.6627 120.2565 120.753 116.5711 122.6713 120.8177 119.6891 119.4923 121.4598 117.2496 121.2907 121.5592 119.5673 118.8592 121.7935 118.5607 119.6145 121.104 119.202 119.6873 120.1392 120.0231 119.837 120.4709 119.8072 119.721 120.1939 117.7156 122.0857 120.0844 121.5329 118.3803 119.9503 120.3041 119.7439 119.5693 120.5374 119.8816 120.1775 121.0093 118.8048 111.2035 111.1995 112.9357 107.2049 106.9088 107.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 4 4 9 9 3 3 9 9 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 5 5 4 4 13 13 4 4 7 7 3 3 15 15 3 3 7 7 5 5 6 6 3 3 16 16 3 3 11 11 1 1 2 2 4 4 18 18 4 4 14 14 1 1 8 8 9 9 26 26 5 5 27 27 6 6 29 29 8 8 30 30 7 7 31 31 10 10 32 32 11 11 34 34 16 16 25 25 16 16 16 24 24 24 15 15 35 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 9 9 11 11 3 3 3 3 4 4 4 4 9 9 9 9 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 7 7 7 7 13 13 13 13 7 7 7 7 15 15 15 15 17 17 17 17 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 23 23 23 23 2 12 8 20 6 8 6 8 5 10 5 10 1 12 1 12 7 15 7 15 11 16 11 16 7 13 7 13 14 18 14 18 6 17 6 17 19 27 19 27 5 17 5 17 22 29 22 29 23 31 23 31 1 20 1 20 21 30 21 30 14 26 14 26 12 28 12 28 19 32 19 32 24 34 24 34 10 28 10 28 18 33 18 33 23 35 23 35 24 25 24 25 22 36 22 36 13 33 13 33 21 37 21 37 20 37 20 37 38 39 40 38 39 40 17 36 17 36 4.9762 -175.0185 -2.7023 175.8254 -12.1181 168.2229 169.6357 -10.0233 0.3116 -177.5279 178.5734 0.7339 1.5137 -178.4916 -176.7853 3.2094 15.7551 -160.6248 -164.6127 19.0074 11.9598 -164.7906 -167.673 15.5766 8.0125 -174.814 -174.1416 3.0319 -3.9523 175.7361 178.208 -2.1036 -4.2024 172.0445 178.7257 -5.0274 -1.8345 178.5097 175.2281 -4.4277 -7.7325 175.9917 168.7954 -7.4804 -177.4256 3.9625 6.1329 -172.4791 -172.4511 6.6042 3.8308 -177.1138 -5.8758 175.6475 171.1302 -7.3466 -177.6361 4.4091 5.5887 -172.3661 175.9813 -3.2579 -4.0136 176.7472 3.2551 -176.8007 -176.429 3.5152 -0.0706 -179.7713 179.6124 -0.0883 -174.4058 4.806 4.1658 -176.6225 0.7563 -179.1857 179.9479 0.006 -0.3305 -179.991 179.3259 -0.3346 -0.9192 179.5552 177.7023 -1.8233 -0.5295 -179.9532 177.4043 -2.0194 1.484 -179.7594 -177.5668 1.1898 1.2967 -179.0426 -179.0021 0.6587 1.1053 -179.9637 -178.0711 0.8599 -2.9557 178.0899 176.486 -2.4684 120.9301 -119.6788 0.7376 -58.5031 60.888 -178.6956 -2.967 178.2681 176.5613 -2.2036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 14298 LenP2D= 46056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.41D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.01393 0.01461 0.01532 0.01591 0.01596 0.01659 0.01676 0.01695 0.01706 0.01720 0.01733 0.01755 0.01800 0.01879 0.01910 0.01967 0.01991 0.02001 0.02007 0.02036 0.02067 0.02074 0.02078 0.02095 0.02117 0.02129 0.02133 0.02146 0.02151 0.02181 0.02229 0.02251 0.02269 0.03667 0.07151 0.07274 0.13891 0.15897 0.15970 0.15982 0.15986 0.15992 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16047 0.16133 0.16213 0.21983 0.22091 0.22265 0.22496 0.22655 0.23181 0.23709 0.24045 0.24440 0.24545 0.24657 0.24701 0.24812 0.24893 0.24944 0.25325 0.28515 0.31721 0.32229 0.33401 0.33671 0.33692 0.33916 0.34517 0.34523 0.34547 0.34626 0.34648 0.34712 0.34767 0.34833 0.34868 0.34907 0.34936 0.34946 0.35515 0.36064 0.37065 0.37596 0.37926 0.38434 0.38568 0.39242 0.39756 0.39988 0.40268 0.40721 0.42025 0.42754 0.43484 0.44315 0.45189 0.45526 0.46221 0.46583 0.47173 0.48114 0.48175 0.50547 0.51371 0.53011 0.55105 RFO step: Lambda=-1.25129222D-06. 1 2 3 0.00179266 0.00000154 0.00000000 0.00000080 0.00000011 0.00000011 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 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 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 2.56720 2.60700 2.70132 2.73279 2.75080 2.78024 2.74592 2.71531 2.72669 2.77982 2.68687 2.72713 2.70439 2.69717 2.75029 2.71579 2.73866 2.74108 2.67985 2.71130 2.60287 2.06704 2.66381 2.06596 2.07154 2.64820 2.06268 2.64677 2.06592 2.64776 2.06590 2.66202 2.07118 2.06959 2.62783 2.06775 2.71568 2.86756 2.68170 2.06963 2.06976 2.07266 2.09101 2.09187 2.08492 2.05012 2.11756 2.08401 2.08136 2.05773 2.04316 2.18228 2.10049 2.08846 2.09335 2.06875 2.06871 2.14421 2.09063 2.12996 2.06004 2.09607 2.11360 2.07141 2.05395 2.18315 2.04405 2.14980 2.04916 2.08421 2.08559 2.08648 2.11106 2.15941 2.03788 2.08536 2.11017 2.03552 2.13713 2.11645 2.10088 2.06583 2.11412 2.06341 2.10562 2.12637 2.08145 2.07353 2.13800 2.08160 2.06131 2.12594 2.08915 2.06751 2.09952 2.08211 2.10148 2.10076 2.08772 2.09468 2.11109 2.03873 2.13266 2.07629 2.11828 2.08846 2.08986 2.09382 2.09928 2.08542 2.09677 2.10000 2.10288 2.09863 2.08077 1.94106 1.93943 1.95032 1.86556 1.88211 1.88182 0.12560 -3.02289 -0.07028 3.03614 -0.21611 2.93202 2.94998 -0.18508 0.00444 -3.09173 3.12158 0.02541 0.00390 -3.13067 -3.11371 0.03491 0.27073 -2.79256 -2.87796 0.34193 0.23219 -2.83857 -2.90235 0.31007 0.15343 -3.04559 -3.03371 0.05046 -0.06329 3.06699 3.12354 -0.02937 -0.09542 2.97564 3.10623 -0.10590 -0.03457 3.11436 3.04697 -0.08728 -0.11718 3.09325 2.94922 -0.12353 -3.11575 0.09185 0.10283 -2.97276 -3.01810 0.08613 0.05393 -3.12502 -0.11094 3.06673 2.96554 -0.13998 -3.11301 0.10250 0.09905 -2.96863 3.08940 -0.02360 -0.05881 3.11137 0.04079 -3.11079 -3.08933 0.04227 -0.00893 -3.13728 3.12118 -0.00717 -3.02794 0.07419 0.08005 -3.10100 0.02080 -3.11056 3.13210 0.00074 -0.00330 -3.13838 3.13109 -0.00399 -0.00781 -3.12674 3.06806 -0.05086 0.00533 -3.11778 3.07382 -0.04928 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0.00036 0.00018 0.00034 -0.00053 0.00013 -0.00020 0.00002 0.00024 -0.00011 -0.00013 -0.00011 -0.00010 0.00018 0.00012 -0.00031 0.00019 -0.00009 -0.00014 0.00023 0.00020 0.00045 -0.00066 -0.00036 -0.00031 0.00066 0.00005 -0.00003 -0.00002 0.00000 -0.00018 0.00018 0.00022 -0.00059 0.00036 0.00020 0.00015 -0.00004 -0.00016 -0.00012 -0.00004 0.00068 0.00014 0.00008 -0.00032 -0.00024 -0.00025 0.00006 0.00006 0.00052 0.00048 0.00021 0.00018 -0.00075 -0.00020 -0.00045 0.00011 -0.00078 -0.00012 -0.00077 -0.00011 0.00059 0.00120 0.00059 0.00119 0.00027 -0.00022 0.00032 -0.00017 -0.00022 -0.00007 -0.00026 -0.00012 -0.00129 -0.00193 -0.00081 -0.00145 0.00030 -0.00022 -0.00019 -0.00072 0.00154 0.00220 0.00093 0.00159 -0.00194 -0.00105 -0.00131 -0.00042 -0.00030 -0.00107 -0.00094 -0.00171 -0.00074 -0.00035 -0.00129 -0.00090 -0.00013 -0.00021 0.00048 0.00040 0.00018 -0.00011 -0.00034 -0.00063 -0.00002 0.00010 -0.00016 -0.00005 0.00029 -0.00024 0.00044 -0.00010 0.00096 0.00079 0.00060 0.00042 0.00029 0.00017 0.00062 0.00049 -0.00015 -0.00017 0.00036 0.00034 0.00027 0.00028 -0.00062 -0.00061 0.00031 0.00055 0.00039 0.00062 -0.00007 -0.00019 0.00071 0.00058 -0.00016 -0.00014 0.00038 0.00040 0.00020 0.00001 0.00036 0.00017 -0.00067 -0.00045 -0.00091 -0.00069 -0.00160 -0.00158 -0.00156 -0.00135 -0.00133 -0.00131 0.00042 0.00055 0.00040 0.00054 2.56761 2.60652 2.70169 2.73311 2.75053 2.78058 2.74603 2.71538 2.72678 2.77950 2.68662 2.72743 2.70453 2.69693 2.75086 2.71584 2.73852 2.74096 2.68013 2.71139 2.60319 2.06698 2.66402 2.06609 2.07156 2.64833 2.06260 2.64703 2.06587 2.64788 2.06606 2.66197 2.07118 2.06958 2.62806 2.06776 2.71548 2.86775 2.68175 2.06962 2.06975 2.07264 2.09102 2.09181 2.08483 2.05015 2.11746 2.08419 2.08128 2.05760 2.04303 2.18253 2.10059 2.08862 2.09309 2.06875 2.06909 2.14380 2.09071 2.13017 2.05971 2.09617 2.11304 2.07183 2.05375 2.18327 2.04409 2.14966 2.04921 2.08429 2.08530 2.08646 2.11138 2.15954 2.03821 2.08490 2.11009 2.03622 2.13652 2.11633 2.10064 2.06620 2.11430 2.06375 2.10509 2.12650 2.08125 2.07355 2.13824 2.08149 2.06118 2.12584 2.08905 2.06768 2.09965 2.08180 2.10167 2.10067 2.08758 2.09491 2.11130 2.03918 2.13200 2.07593 2.11798 2.08912 2.08991 2.09379 2.09926 2.08541 2.09659 2.10018 2.10309 2.09804 2.08113 1.94126 1.93958 1.95028 1.86539 1.88198 1.88178 0.12628 -3.02275 -0.07020 3.03582 -0.21635 2.93176 2.95004 -0.18503 0.00496 -3.09125 3.12179 0.02559 0.00315 -3.13086 -3.11416 0.03501 0.26996 -2.79268 -2.87873 0.34182 0.23278 -2.83737 -2.90177 0.31127 0.15370 -3.04580 -3.03340 0.05029 -0.06351 3.06692 3.12327 -0.02948 -0.09671 2.97371 3.10542 -0.10735 -0.03426 3.11414 3.04678 -0.08800 -0.11564 3.09545 2.95015 -0.12194 -3.11769 0.09080 0.10152 -2.97318 -3.01840 0.08506 0.05299 -3.12673 -0.11168 3.06638 2.96425 -0.14087 -3.11314 0.10229 0.09953 -2.96822 3.08959 -0.02370 -0.05915 3.11074 0.04078 -3.11069 -3.08949 0.04223 -0.00864 -3.13752 3.12162 -0.00727 -3.02697 0.07498 0.08065 -3.10058 0.02108 -3.11040 3.13272 0.00124 -0.00345 -3.13856 3.13146 -0.00365 -0.00754 -3.12645 3.06744 -0.05147 0.00564 -3.11723 3.07421 -0.04866 0.04217 3.13580 -3.06174 0.03189 0.02531 -3.12280 -3.12913 0.00594 0.02833 3.12349 -3.07148 0.02367 -0.07222 3.11536 3.05096 -0.04464 2.10594 -2.10118 0.00167 -1.01679 1.05928 -3.12106 -0.06545 3.12421 3.05339 -0.04014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000054 0.008480 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467979e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 25 9 11 3 4 9 6 8 5 10 7 13 7 15 17 11 16 12 14 18 20 14 26 19 27 28 22 29 21 30 23 31 19 32 33 24 34 24 25 23 35 36 37 38 39 40 1.3585 1.3796 1.4295 1.4461 1.4557 1.4712 1.4531 1.4369 1.4429 1.471 1.4218 1.4431 1.4311 1.4273 1.4554 1.4371 1.4492 1.4505 1.4181 1.4348 1.3774 1.0938 1.4096 1.0933 1.0962 1.4014 1.0915 1.4006 1.0932 1.4011 1.0932 1.4087 1.096 1.0952 1.3906 1.0942 1.4371 1.5174 1.4191 1.0952 1.0953 1.0968 1.1065 1.107 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 2 2 6 2 2 5 4 4 7 3 3 7 5 5 6 3 3 11 1 1 2 4 4 14 1 1 8 9 9 14 5 5 19 10 10 12 6 6 22 8 8 21 7 7 23 10 10 19 13 13 18 11 11 24 16 16 24 15 15 23 17 17 22 20 20 21 21 21 21 38 38 39 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 11 4 9 9 6 8 8 5 10 10 7 13 13 7 15 15 6 17 17 11 16 16 2 12 12 14 18 18 8 20 20 14 26 26 19 27 27 12 28 28 22 29 29 21 30 30 23 31 31 19 32 32 18 33 33 24 34 34 24 25 25 23 35 35 22 36 36 21 37 37 38 39 40 39 40 40 117.4631 121.3275 119.4049 119.253 117.899 117.0647 125.0352 120.349 119.6597 119.9402 118.5308 118.5283 122.854 119.7843 122.0379 118.0314 120.096 121.1003 118.6833 117.6827 125.0851 117.1152 123.1744 117.4083 119.4162 119.4954 119.5466 120.9547 123.7253 116.7619 119.4826 120.9036 116.6265 122.4486 121.2635 120.3717 118.3635 121.1299 118.2244 120.6431 121.8318 119.2583 118.8044 122.4986 119.2667 118.1041 121.8076 119.6995 118.4594 120.2939 119.296 120.4057 120.3647 119.6178 120.0164 120.9567 116.8105 122.1924 118.9626 121.3688 119.6602 119.74 119.9673 120.2798 119.4857 120.1361 120.3211 120.4859 120.2426 119.2192 111.2145 111.1214 111.745 106.8886 107.8367 107.8203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 9 9 4 4 9 9 3 3 9 9 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 5 5 4 4 13 13 4 4 7 7 3 3 15 15 3 3 7 7 5 5 6 6 3 3 16 16 3 3 11 11 1 1 2 2 4 4 18 18 4 4 14 14 1 1 8 8 9 9 26 26 5 5 27 27 6 6 29 29 8 8 30 30 7 7 31 31 10 10 32 32 11 11 34 34 16 16 25 25 16 16 16 24 24 24 15 15 35 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 9 9 11 11 3 3 3 3 4 4 4 4 9 9 9 9 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 7 7 7 7 13 13 13 13 7 7 7 7 15 15 15 15 17 17 17 17 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 14 14 14 14 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 23 23 23 2 12 8 20 6 8 6 8 5 10 5 10 1 12 1 12 7 15 7 15 11 16 11 16 7 13 7 13 14 18 14 18 6 17 6 17 19 27 19 27 5 17 5 17 22 29 22 29 23 31 23 31 1 20 1 20 21 30 21 30 14 26 14 26 12 28 12 28 19 32 19 32 24 34 24 34 10 28 10 28 18 33 18 33 23 35 23 35 24 25 24 25 22 36 22 36 13 33 13 33 21 37 21 37 20 37 20 37 38 39 40 38 39 40 17 36 17 7.1963 -173.1987 -4.0268 173.958 -12.3821 167.9921 169.0213 -10.6045 0.2546 -177.143 178.8533 1.4557 0.2235 -179.3739 -178.4025 2.0001 15.5119 -160.0018 -164.895 19.5912 13.3035 -162.638 -166.2926 17.7659 8.7907 -174.4992 -173.819 2.8911 -3.6261 175.7257 178.9655 -1.6826 -5.4671 170.4917 177.9738 -6.0674 -1.9806 178.4399 174.5786 -5.0009 -6.7138 177.2303 168.9781 -7.0777 -178.5195 5.2624 5.8915 -170.3267 -172.9246 4.9349 3.0901 -179.0504 -6.3564 175.7106 169.913 -8.0201 -178.3625 5.8726 5.6752 -170.0897 177.0099 -1.3522 -3.3697 178.2683 2.3371 -178.2354 -177.0054 2.4221 -0.5115 -179.753 178.8306 -0.4109 -173.4881 4.251 4.5866 -177.6743 1.1915 -178.2222 179.4563 0.0426 -0.1893 -179.8162 179.3984 -0.2284 -0.4477 -179.1488 175.7871 -2.914 0.3053 -178.6354 176.1171 -2.8236 2.4201 179.6792 -175.4651 1.7941 1.4592 -178.9155 -179.3078 0.3176 1.6119 178.9622 -176.0036 1.3467 -4.0998 178.523 174.8593 -2.5179 120.7534 -120.2982 0.1849 -58.18 60.7684 -178.7485 -3.7738 178.9723 174.9232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2634999999998 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442752 0.000000 2.861827 1.404080 0.000000 3.732941 1.447669 2.490572 0.000000 4.918641 2.480020 2.892067 1.417428 0.000000 4.317240 2.458455 1.467888 2.860892 2.500688 0.000000 5.147282 2.846048 2.497095 2.478072 1.464109 1.418542 0.000000 2.470599 2.431033 1.438529 3.772201 4.313850 2.574657 3.830328 0.000000 1.338218 1.446844 2.464069 2.489949 3.788708 3.786317 4.291976 2.793161 0.000000 4.193465 2.488389 3.780377 1.423029 2.458492 4.282239 3.784876 4.908188 2.857857 0.000000 1.380735 2.770393 2.457652 4.212164 5.114604 3.833651 4.951923 1.429561 2.332835 5.028302 0.000000 2.403042 2.512638 3.794707 2.860945 4.278131 4.963307 5.158058 4.254949 1.463335 2.448888 3.668103 0.000000 6.145952 3.757687 4.295413 2.432860 1.406816 3.798121 2.515526 5.709122 4.920578 2.808256 6.464422 5.094408 0.000000 3.634527 2.866184 4.269743 2.486590 3.786041 5.144292 4.961146 5.073409 2.444991 1.458112 4.773140 1.348530 4.266298 0.000000 5.218792 3.748462 2.523390 4.256193 3.771312 1.415377 2.429138 3.065003 4.943781 5.670783 4.438128 6.218024 4.939510 6.499074 0.000000 3.729405 3.767464 2.543751 4.994746 5.272781 3.109645 4.469778 1.430721 4.206835 6.220362 2.440081 5.663016 6.641756 6.473486 3.000001 0.000000 6.533040 4.259949 3.789344 3.769674 2.496168 2.446975 1.415639 5.003749 5.704696 4.944906 6.235760 6.535334 2.930721 6.230588 2.782643 5.376240 0.000000 5.591656 3.765594 4.930204 2.442023 2.823379 5.132809 4.284576 6.165306 4.257684 1.401478 6.397992 3.720392 2.423220 2.489169 6.485730 7.407485 5.154642 0.000000 6.423501 4.253362 5.131069 2.807701 2.435473 4.935406 3.788180 6.493997 5.106558 2.425724 7.005582 4.873725 1.393949 3.767091 6.177355 7.581072 4.319046 1.397545 0.000000 2.400712 4.209482 3.783760 5.648873 6.533241 5.046368 6.269356 2.488108 3.625344 6.413199 1.439752 4.797786 7.890807 6.015679 5.388568 2.811534 7.484186 7.793429 8.436037 0.000000 4.185700 4.872878 3.792623 6.198261 6.599888 4.474094 5.842805 2.451869 4.997184 7.328780 2.810933 6.408816 7.976078 7.386584 4.249895 1.375271 6.734265 8.581723 8.857851 2.427688 0.000000 6.568833 4.890307 3.795885 5.098186 4.267273 2.445058 2.810730 4.437659 6.187550 6.480012 5.821730 7.374609 5.152984 7.486948 1.386137 4.238830 2.412328 7.069573 6.500698 6.751567 5.415028 0.000000 7.141099 5.101376 4.296440 4.905966 3.769010 2.829124 2.439045 5.252153 6.514134 6.178254 6.602668 7.517539 4.313125 7.376989 2.417773 5.288332 1.385225 6.498340 5.697649 7.694412 6.560021 1.406342 0.000000 3.654312 5.051876 4.284785 6.476766 7.150049 5.294005 6.629752 2.848601 4.757469 7.412197 2.431915 6.036868 8.535733 7.185701 5.310614 2.435110 7.688957 8.753959 9.243282 1.365318 1.435145 6.581241 7.673587 0.000000 5.674893 6.236715 5.047848 7.489688 7.721768 5.447634 6.793220 3.829656 6.467152 8.685935 4.303302 7.885126 9.060785 8.828766 4.912536 2.504319 7.472504 9.885410 10.044485 3.772831 1.493793 5.829902 7.062736 2.515762 0.000000 2.590308 3.477177 4.642799 3.952164 5.369510 5.909872 6.210686 4.846656 2.182928 3.459273 3.967090 1.092516 6.168905 2.145400 7.096935 6.210222 7.598238 4.630712 5.865744 4.839435 6.763837 8.310939 8.537643 6.165438 8.247796 0.000000 7.069504 4.640012 4.942827 3.424009 2.165927 4.155762 2.747585 6.348028 5.897023 3.899588 7.252445 6.164262 1.091403 5.357660 5.077683 7.117223 2.598963 3.407503 2.152256 8.654909 8.481465 4.995360 3.919619 9.180748 9.443993 7.244642 0.000000 4.529418 3.956180 5.360043 3.453801 4.638824 6.197911 5.912782 6.142385 3.447962 2.184660 5.752313 2.129952 4.869673 1.090891 7.558090 7.544732 7.115260 2.690451 4.083091 6.921319 8.419434 8.504209 8.315778 8.141185 9.870873 2.504909 5.941585 0.000000 5.056645 4.096320 2.751742 4.894757 4.652777 2.173361 3.420421 2.766810 5.061985 6.284584 4.072384 6.436546 5.906135 6.921765 1.092673 2.374959 3.873892 7.242008 7.078157 4.786881 3.442869 2.139480 3.401843 4.535707 4.030541 7.200162 6.125033 8.000071 0.000000 4.620364 4.140341 2.785196 5.154275 5.134993 2.815594 4.106112 2.174903 4.874126 6.484300 3.425531 6.313781 6.434132 6.957626 2.383889 1.091126 4.775775 7.542195 7.514151 3.901141 2.136586 3.428574 4.508574 3.425305 2.715453 6.979634 6.751613 8.043432 1.848737 0.000000 7.277528 4.896527 4.661289 4.110356 2.705207 3.432516 2.168892 5.951503 6.319700 5.063154 7.116904 6.964304 2.570510 6.455881 3.874324 6.401567 1.091763 4.969495 3.900461 8.416854 7.767451 3.402643 2.146815 8.689954 8.519193 8.051161 1.875034 7.229627 4.965240 5.814109 0.000000 6.194475 4.647038 5.897256 3.431798 3.912478 6.195345 5.373168 7.060636 4.891815 2.162880 7.142580 4.057453 3.407213 2.715084 7.555211 8.347733 6.216407 1.089200 2.157357 8.492314 9.468818 8.153449 7.566977 9.534167 10.809175 4.791315 4.300618 2.458092 8.283779 8.544754 5.967170 0.000000 7.490670 5.342450 6.194550 3.897275 3.419699 5.905225 4.666203 7.565717 6.167577 3.411058 8.091365 5.835509 2.154182 4.643186 7.083760 8.619767 4.961398 2.156493 1.089654 9.519753 9.909546 7.267308 6.321350 10.321044 11.065903 6.779477 2.472913 4.772827 8.030570 8.500620 4.335513 2.479710 0.000000 2.582800 4.801702 4.628794 6.202771 7.232743 5.970880 7.124457 3.458639 3.917907 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15972 0.83026 0.88403 0.76306 0.95758 1.13187 0.84505 -0.09388 0.22750 0.28099 1.17425 0.81362 0.74646 0.47625 0.92572 0.92741 0.78592 -0.05282 -0.04149 0.22215 1.17429 0.81362 0.74898 0.47031 0.92896 0.92381 0.76827 -0.15534 -0.08692 0.22229 1.17425 0.81361 0.74605 0.50293 0.91807 0.93056 0.79007 0.02898 -0.00907 0.18699 1.17429 0.81369 0.75191 0.44287 0.92584 0.92220 0.78254 -0.10070 -0.15776 0.18832 1.17429 0.81370 0.74845 0.46773 0.92167 0.91464 0.79154 -0.22982 -0.11953 0.17222 1.17430 0.81368 0.75048 0.46318 0.91904 0.92631 0.77809 -0.11896 -0.06496 0.21358 1.17428 0.81370 0.74926 0.44444 0.92113 0.92120 0.78975 -0.11087 -0.15435 0.18263 1.17434 0.81375 0.76433 0.41306 0.89376 0.92423 0.77502 0.11815 0.06439 0.21521 1.17431 0.81376 0.75473 0.43417 0.93076 0.91826 0.77743 -0.20321 -0.27650 0.20003 1.17434 0.81376 0.76275 0.41171 0.91644 0.89040 0.78582 -0.01432 0.16846 0.22455 1.17437 0.81394 0.75375 0.54466 0.93477 0.93198 0.75633 0.02610 0.18830 0.22396 1.17431 0.81396 0.74949 0.54636 0.92014 0.94655 0.77146 0.05690 0.19736 0.23493 1.17436 0.81393 0.75242 0.56480 0.95294 0.91438 0.76133 0.17243 0.09136 0.24582 1.17433 0.81388 0.75188 0.55864 0.93950 0.92247 0.77438 0.24019 0.04170 0.21982 1.17431 0.81380 0.74686 0.58517 0.92270 0.93017 0.79222 0.15224 0.25827 0.23960 1.17432 0.81395 0.74987 0.55415 0.94121 0.92209 0.77371 0.17735 0.03900 0.24099 1.17434 0.81395 0.75150 0.56403 0.92718 0.93999 0.76573 0.10537 0.20446 0.24121 1.17436 0.81406 0.75217 0.53461 0.94228 0.92314 0.76260 0.15717 -0.02078 0.23727 1.17437 0.81394 0.75521 0.54082 0.91637 0.94939 0.75649 0.05449 0.14467 0.21878 1.17437 0.81393 0.75757 0.37946 0.92870 0.90161 0.76442 -0.16769 -0.18704 0.18009 1.17436 0.81408 0.75322 0.53104 0.91510 0.93899 0.77372 0.05970 0.09350 0.23499 1.17437 0.81405 0.75348 0.54161 0.91400 0.94606 0.76451 0.00953 0.14100 0.22115 1.17436 0.81399 0.75152 0.56521 0.94814 0.91080 0.77212 0.18113 0.00825 0.23319 1.17416 0.81428 0.72409 0.72920 0.91268 0.91333 0.92534 0.20347 0.21813 0.22282 0.51302 0.22096 0.52094 0.24758 0.51800 0.23855 0.51799 0.19600 0.51885 0.20879 0.52079 0.24827 0.51894 0.23277 0.51891 0.24646 0.51355 0.21917 0.51909 0.24280 0.51902 0.24292 0.51882 0.23908 0.51019 0.25563 0.51020 0.25798 0.51391 0.25715 -0.4271 2.6593 0.4635 2.7330 -115.8038 -131.1154 -150.3464 5.7451 -0.9788 -0.1948 16.6180 1.3065 -17.9245 5.7451 -0.9788 -0.1948 -3.0827 29.8189 -1.3702 -36.6717 -1.7804 18.8553 1.1066 -2.6485 -7.8503 -4.2765 -5900.4107 -3583.1349 -285.3305 -57.6240 -44.4411 -7.4333 -28.0670 -0.3507 -1.6655 -1619.8025 -1248.1922 -761.5737 18.5392 -20.1768 -15.3696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2634999999998 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475608 0.000000 2.902885 1.429479 0.000000 3.767773 1.446128 2.506851 0.000000 4.973836 2.501140 2.915428 1.436879 0.000000 4.358917 2.485178 1.471241 2.883498 2.524990 0.000000 5.206408 2.877098 2.521219 2.499524 1.471016 1.443138 0.000000 2.500178 2.458664 1.453077 3.795657 4.350365 2.594330 3.872461 0.000000 1.358503 1.455662 2.491115 2.503518 3.822805 3.815728 4.331454 2.815412 0.000000 4.227839 2.497673 3.814581 1.442902 2.493213 4.324893 3.824148 4.943805 2.871703 0.000000 1.379566 2.795461 2.488888 4.236288 5.159993 3.869431 5.006411 1.455393 2.340375 5.055135 0.000000 2.399665 2.508285 3.810684 2.874468 4.311169 4.986451 5.191414 4.261944 1.449236 2.463112 3.656048 0.000000 6.207332 3.784787 4.333080 2.457166 1.421830 3.842351 2.540631 5.758893 4.958229 2.836782 6.519084 5.130681 0.000000 3.665718 2.873793 4.302715 2.499381 3.814294 5.181449 4.995977 5.105626 2.459243 1.450515 4.793893 1.377379 4.287240 0.000000 5.263237 3.788662 2.538983 4.292968 3.809604 1.431099 2.464114 3.091826 4.982719 5.727568 4.480672 6.250609 5.000158 6.549800 0.000000 3.757177 3.800412 2.564650 5.023588 5.315634 3.145425 4.525562 1.437135 4.230097 6.258871 2.467821 5.668172 6.698819 6.504254 3.053933 0.000000 6.597733 4.301216 3.816560 3.809052 2.523887 2.469212 1.427278 5.048301 5.753605 5.004238 6.295150 6.582540 2.982474 6.281756 2.805059 5.437003 0.000000 5.643433 3.789518 4.976219 2.472067 2.859614 5.186139 4.327024 6.215895 4.288444 1.418117 6.442485 3.754556 2.445199 2.496222 6.554259 7.460880 5.219919 0.000000 6.486191 4.284353 5.179565 2.840534 2.467580 4.991574 3.828106 6.551007 5.146022 2.451701 7.061712 4.913953 1.409625 3.783733 6.249927 7.643126 4.384555 1.408683 0.000000 2.396721 4.229368 3.803560 5.667800 6.571147 5.071306 6.315273 2.496417 3.633075 6.435903 1.434760 4.787144 7.938628 6.036008 5.419194 2.822246 7.533814 7.833235 8.486258 0.000000 4.229323 4.932055 3.842807 6.252986 6.669323 4.534959 5.924269 2.487971 5.043422 7.390057 2.857902 6.433538 8.058130 7.439736 4.322609 1.400609 6.818753 8.658094 8.943755 2.454907 0.000000 6.628875 4.944198 3.827302 5.149478 4.316014 2.475353 2.852452 4.481617 6.241307 6.551824 5.880717 7.423409 5.225953 7.551169 1.401366 4.309777 2.436053 7.151825 6.586389 6.798681 5.503347 0.000000 7.210516 5.155599 4.331223 4.958339 3.813174 2.860192 2.471515 5.302130 6.572425 6.251417 6.668706 7.573192 4.381739 7.441939 2.439400 5.359021 1.401137 6.579361 5.780084 7.749330 6.651133 1.419092 0.000000 3.679424 5.094596 4.319961 6.516576 7.205672 5.334772 6.693422 2.869002 4.789586 7.457930 2.458627 6.049090 8.602983 7.227549 5.356043 2.444630 7.754661 8.815754 9.314447 1.390586 1.437074 6.642724 7.742939 0.000000 5.740051 6.308820 5.109552 7.553713 7.796531 5.520555 6.882600 3.881382 6.529703 8.756438 4.373080 7.924391 9.146729 8.892352 5.004787 2.545000 7.564797 9.967951 10.134419 3.833352 1.517447 5.936928 7.165149 2.554618 0.000000 2.575076 3.476845 4.660307 3.967293 5.404155 5.934441 6.246446 4.851379 2.172016 3.471658 3.947248 1.093830 6.205764 2.170338 7.130369 6.209952 7.646968 4.662351 5.904793 4.821734 6.779394 8.360451 8.594496 6.169718 8.279114 0.000000 7.143724 4.680700 4.996020 3.456009 2.188305 4.219715 2.789596 6.415783 5.945109 3.929633 7.324821 6.205252 1.093260 5.380119 5.161638 7.196717 2.674715 3.422944 2.155572 8.720632 8.585286 5.093628 4.013308 9.267457 9.552021 7.285881 0.000000 4.550817 3.969760 5.398814 3.480531 4.682524 6.246296 5.961401 6.174547 3.459032 2.193092 5.766466 2.153605 4.906675 1.096213 7.620542 7.573736 7.183699 2.710334 4.113981 6.932728 8.466411 8.582839 8.397635 8.174564 9.927606 2.523073 5.977032 0.000000 5.087750 4.127423 2.762648 4.919879 4.683520 2.183204 3.450422 2.793638 5.089452 6.327585 4.109855 6.454030 5.958328 6.960097 1.091521 2.454451 3.893090 7.297869 7.140104 4.817426 3.538054 2.151569 3.421586 4.588912 4.162087 7.218740 6.202095 8.047314 0.000000 4.656860 4.185038 2.818773 5.195820 5.190948 2.878624 4.182866 2.190136 4.906044 6.534415 3.458981 6.327510 6.504777 6.995495 2.488504 1.093237 4.862270 7.606442 7.588243 3.912043 2.144642 3.547034 4.613508 3.427858 2.726270 6.986125 6.847703 8.080988 2.005777 0.000000 7.358427 4.951142 4.701821 4.167471 2.747916 3.463067 2.185959 6.008883 6.384526 5.141179 7.189706 7.031529 2.640995 6.524186 3.897491 6.471580 1.093229 5.053490 3.984851 8.479685 7.861412 3.418221 2.149002 8.767737 8.617316 8.119562 1.973349 7.317647 4.984198 5.905248 0.000000 6.237657 4.669206 5.944082 3.463568 3.955600 6.252414 5.422410 7.108736 4.916562 2.175638 7.179729 4.087602 3.439895 2.715844 7.627916 8.397660 6.291169 1.096019 2.179102 8.524711 9.539456 8.242192 7.657046 9.589319 10.886234 4.817375 4.325528 2.467718 8.341757 8.605901 6.063170 0.000000 7.559471 5.378965 6.247392 3.935621 3.453594 5.965087 4.707643 7.627612 6.213263 3.443764 8.153184 5.884462 2.170802 4.667482 7.160256 8.686182 5.029063 2.174242 1.095179 9.575576 9.999506 7.356589 6.406678 10.397079 11.158103 6.827449 2.470268 4.812080 8.097038 8.578407 4.421960 2.511268 0.000000 2.563523 4.814486 4.647291 6.215028 7.265570 5.993954 7.166113 3.467722 3.916842 6.782900 2.161489 4.815798 8.587873 6.155026 6.429526 3.915536 8.441253 8.194986 8.992685 1.094208 3.461662 7.819453 8.733594 2.179981 4.729073 4.600999 9.441174 6.935149 5.845550 5.004523 9.348927 8.775307 10.073252 0.000000 7.390789 5.907826 4.704722 6.208062 5.406757 3.463071 3.946275 5.136152 7.135495 7.614947 6.521148 8.370839 6.293307 8.571922 2.167152 4.720162 3.429408 8.233773 7.658643 7.277969 5.736491 1.095200 2.186459 6.947253 5.930055 9.266786 6.102618 9.613211 2.474828 3.897764 4.320675 9.321473 8.404652 8.316786 0.000000 8.304901 6.223220 5.426189 5.928451 4.689157 3.955311 3.460355 6.373619 7.648939 7.156590 7.752563 8.610683 5.021057 8.405603 3.433489 6.342687 2.168807 7.341073 6.401320 8.805215 7.589448 2.186957 1.095267 8.736575 7.975118 9.644800 4.445242 9.323757 4.326775 5.526989 2.472203 8.392892 6.888101 9.801493 2.524552 0.000000 4.555053 6.161288 5.416361 7.589504 8.301140 6.408507 7.779048 3.965592 5.754305 8.485229 3.454108 6.936570 9.696303 8.169153 6.343506 3.433598 8.812200 9.855567 10.390459 2.161730 2.192485 7.583831 8.737362 1.096802 2.747712 6.937245 10.360989 9.073302 5.509003 4.325038 9.835790 10.597317 11.473349 2.526147 7.796235 9.703661 0.000000 6.149196 6.886338 5.787947 8.131400 8.432179 6.297313 7.606507 4.525422 6.996830 9.262885 4.843902 8.328941 9.753977 9.325868 5.907491 3.280552 8.326297 10.474771 10.686541 4.152443 2.177661 6.836933 7.993699 2.859503 1.106515 8.611668 10.180254 10.324106 5.148189 3.490304 9.345418 11.353730 11.701052 4.922331 6.867513 8.798812 2.792878 0.000000 6.271809 6.988120 5.783036 8.270758 8.530617 6.168204 7.572414 4.533873 7.148733 9.475068 4.910797 8.541796 9.904968 9.564553 5.514784 3.277293 8.212843 10.717239 10.903526 4.208956 2.176839 6.393595 7.711916 2.875754 1.106972 8.840710 10.308594 10.596484 4.547273 3.509870 9.290185 11.633649 11.939916 5.001349 6.249230 8.484367 2.796413 1.778046 0.000000 6.259415 6.409314 5.101153 7.524242 7.562690 5.224238 6.512571 4.096777 6.862465 8.813170 4.900296 8.284904 8.856203 9.124369 4.536389 2.660779 7.016769 9.931705 9.944377 4.633242 2.181832 5.273320 6.488044 3.481957 1.103292 8.762852 9.143724 10.187778 3.774978 2.377602 8.054930 10.903763 10.925536 5.613440 5.178819 7.212805 3.822309 1.785920 1.786103 0.000000 0.3433286 0.2004351 0.1296080 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 14248 LenP2D= 45828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.04D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -976.748498847085 -976.853769640442 -0.105270793357 -976.988217095052 -0.134447454609 -977.009678798552 -0.021461703501 -977.037396908117 -0.027718109564 -977.038503993146 -0.001107085030 -977.038604160143 -0.000100166997 -977.038643781175 -0.000039621031 -977.038648499660 -0.000004718485 -977.038631162510 0.000017337150 -977.038631073761 0.000000088748 -977.038631436737 -0.000000362976 -977.038631613482 -0.000000176744 -977.038631646066 -0.000000032584 -977.038631648832 -0.000000002766 -977.038631648911 -0.000000000079 -977.038631648881 0.000000000030 -977.038631648976 -0.000000000095 -977.038631649 18 9.729723899237e+02 -6.181020263262e+03 2.274831542665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68048865e-01 1.04625021e+00 1.82368911e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 6 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 0.015322751 -0.007712818 -0.003730457 -0.014187764 -0.010864910 0.000162050 0.001695605 0.012428721 -0.000374770 0.010704951 0.000044061 -0.002654401 0.004797727 0.007348412 0.001485135 0.008023843 -0.008028236 0.000108182 -0.011838621 -0.003058080 0.002476559 0.002008875 0.007375826 0.000553619 -0.013273675 -0.004904941 0.002119329 0.005693818 -0.015079066 -0.002484318 0.002454823 -0.017429076 -0.001973074 0.029406739 0.000472820 -0.003256178 -0.002531588 0.009407696 0.001622168 -0.026141003 0.008592301 0.003445690 0.013291900 -0.001588553 -0.001575273 -0.014542940 0.005400523 -0.001272805 -0.008076921 -0.001923353 0.002298985 -0.006658029 -0.004311740 -0.000042700 -0.010666039 0.000716352 0.002164837 -0.016200000 -0.012343748 -0.004009087 0.013113786 -0.004903901 0.000672957 0.003724324 0.009085873 -0.003067970 -0.001906101 0.010795356 0.001433031 0.009703793 0.012843994 0.001811077 0.006819389 0.007944884 0.003986438 0.001149770 -0.000622428 0.000324638 -0.002570607 -0.000545565 0.000395486 -0.002006380 -0.003409083 0.000250977 -0.003047977 0.001011815 -0.002480956 0.003153598 -0.000709455 0.003211186 0.000032409 0.002216970 -0.001275454 -0.001979411 -0.004192554 -0.000032480 -0.003717979 0.000835426 0.000655608 -0.001750682 -0.001606759 0.000429656 0.002921679 0.002823826 -0.001856289 -0.002093990 0.003964092 -0.000104959 0.004788546 -0.001543849 0.000315597 0.003337421 -0.001556044 0.002833821 0.003855660 -0.000107838 -0.002994235 -0.002811699 0.003133048 0.000428381 0.029406739 0.007082015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.046515720190 -977.046619097280 -0.000103377091 -977.046611933988 0.000007163292 -977.046620642140 -0.000008708152 -977.046608896275 0.000011745865 -977.046608432141 0.000000464134 -977.046609174149 -0.000000742008 -977.046609343549 -0.000000169400 -977.046609405943 -0.000000062394 -977.046609407007 -0.000000001064 -977.046609407002 0.000000000005 -977.046609407049 -0.000000000046 -977.046609407 12 9.720171742349e+02 -6.145560880809e+03 2.257667518576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.991413 -9.942690 -9.938767 -9.934859 -9.929892 -9.929396 -9.927057 -9.925972 -9.924880 -9.924614 -9.923464 -9.921115 -9.915888 -9.914359 -9.914205 -9.913778 -9.913500 -9.913052 -9.912523 -9.912381 -9.908033 -9.906178 -9.905992 -9.903975 -9.896631 -0.866163 -0.813533 -0.789732 -0.774717 -0.753323 -0.741836 -0.717327 -0.696073 -0.682701 -0.682320 -0.667376 -0.660063 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0.338659 0.340046 0.343195 0.346968 0.350794 0.356248 0.359262 0.362582 0.365961 0.372187 0.375394 0.379096 0.380424 0.383740 0.385973 0.389241 0.394351 0.399048 0.400888 0.406760 0.411827 0.412404 0.417906 0.425726 0.426864 0.432222 0.437357 0.446105 0.455342 0.459988 0.468564 0.474401 0.487366 0.494656 0.504146 0.513142 0.514482 0.518423 0.527761 0.543799 0.550944 0.560539 0.562425 0.572243 0.583853 0.592875 0.604702 0.606125 0.615379 0.626599 0.636226 0.638745 0.643942 0.653172 0.656484 0.672354 0.678105 0.684472 0.696573 0.711601 0.714106 0.722208 0.752560 0.764956 0.781823 0.793616 0.811701 0.851491 0.861925 0.879065 0.893167 0.904608 0.915208 0.939813 0.944950 0.956213 0.964404 0.973516 0.983038 0.986577 0.991766 1.002595 1.006490 1.014139 1.026097 1.029300 1.063191 1.077545 1.085622 1.107226 1.120871 1.126787 1.138756 1.151035 1.165921 1.181467 1.184005 1.203370 1.219482 1.234270 1.248452 1.256739 1.278184 1.290124 1.303763 1.323823 1.379303 1.392403 1.437063 1.456052 1.473251 1.503172 1.529784 22.244205 22.440609 22.450561 22.497624 22.529830 22.566166 22.571723 22.584865 22.606121 22.627705 22.632935 22.641872 22.657140 22.674133 22.702066 22.713991 22.721121 22.744380 22.759525 22.766711 22.791859 22.796982 22.803864 22.826901 31.582871 22.045107 15.952775 15.953129 15.952896 15.953282 15.953226 15.952814 15.953035 15.951462 15.951595 15.953060 15.955761 15.954999 15.954744 15.955136 15.953782 15.954068 15.954088 15.953829 15.953429 15.954439 15.953493 15.952826 15.953639 15.955894 1.775097 1.511921 1.491674 1.532280 1.588731 1.532438 1.575068 1.587804 1.665554 1.634722 1.649047 1.664161 1.570740 1.592561 1.456065 1.560293 1.516667 1.445018 1.522032 1.552206 1.522015 1.115777 1.318292 1.433554 1.277608 1.345503 1.334685 1.323717 1.382344 1.339762 1.432061 1.077452 1.226407 1.400625 1.331065 1.015149 1.365177 1.323032 1.026431 1.261323 1.306187 1.133772 1.344396 1.412739 1.489920 1.378047 1.115235 1.468252 1.421155 1.329407 1.177327 1.127836 1.161735 1.198014 1.219715 1.638113 1.520562 1.357612 1.524272 1.416556 1.386647 1.458693 1.481351 1.537961 1.645305 1.551506 1.684251 1.234336 1.147171 1.599022 1.123545 1.452605 1.520692 1.259412 1.230497 1.206675 1.276298 1.209918 1.214068 1.158162 1.526185 1.309520 1.376600 1.325315 1.380225 1.361595 1.099914 1.114309 1.484522 1.350826 1.335117 1.321280 1.564824 1.614989 1.392019 1.299302 1.642983 1.374119 1.429095 1.347416 1.297204 1.525198 1.364499 1.424687 1.412540 1.362893 1.251212 1.581972 1.451070 1.630303 1.552328 1.856563 1.603027 1.757499 1.543581 1.533472 2.015207 1.770798 1.563209 1.738038 1.793826 1.770477 1.593656 2.091591 1.824808 1.830201 1.846572 2.143753 1.718402 2.010635 1.635821 1.775568 1.732094 1.852181 1.962267 1.894867 1.906415 1.935661 1.720181 1.914205 1.959482 1.951327 2.015270 1.989467 2.157262 1.979807 2.237511 1.929978 1.772257 1.815688 1.916239 1.872828 2.009079 2.190546 2.194934 2.223258 2.192685 1.920324 2.276867 2.016968 2.129117 2.368475 2.159949 2.682662 1.905317 2.770569 2.668501 2.778022 2.409192 2.568008 2.046270 2.452045 3.073218 2.437854 2.433332 3.278811 2.346419 2.044909 2.565513 2.102746 2.011066 2.015168 2.247535 2.157659 2.222958 2.310942 2.492621 2.701670 2.672232 2.562402 2.840275 2.788245 2.848262 2.929849 3.010914 2.878158 2.698333 2.984850 2.865217 2.870785 2.804402 2.704640 2.676754 2.651045 2.728881 2.789961 2.902067 2.925025 2.664737 2.742055 2.851594 2.826837 2.788782 2.768732 2.699611 2.972742 3.023830 3.041213 3.034234 2.822938 3.087093 3.057701 2.931488 2.821292 2.857557 2.851523 2.940563 2.940080 2.981233 4.067767 57.413827 57.409519 57.406741 57.408346 57.409843 57.412345 57.403346 57.408325 57.406069 57.399789 57.400607 57.412393 57.404787 57.405715 57.406750 57.404680 57.400661 57.401585 57.397049 57.393034 57.385298 57.388116 57.386059 57.383256 80.066932 9.720171742349D+02 PT3442S Mon Oct 9 21:29:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C 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 0.013823 0.022544 0.191732 -0.082449 0.256797 0.345112 0.145272 0.268844 -0.156242 0.476258 -0.133919 -0.348174 -0.411461 -0.443769 -0.436798 -0.615347 -0.386634 -0.487755 -0.276865 -0.324518 0.454563 -0.288700 -0.279780 -0.358711 -0.837487 0.266015 0.231476 0.243457 0.286007 0.272363 0.230945 0.248297 0.234629 0.267279 0.238105 0.238062 0.242102 0.234176 0.231814 0.228936 0.00000 -9.92940 -9.92706 -9.92597 -9.92488 -9.92461 -9.92346 -9.92111 -9.91589 -9.91436 -9.91421 -9.91378 -9.91350 -9.91305 -9.91252 -9.91238 -9.90803 -9.90618 -9.90599 -9.90398 -9.89663 -0.86616 -0.81353 -0.78973 -0.77472 -0.75332 -0.74184 -0.71733 -0.69607 -0.68270 -0.68232 -0.66738 -0.66006 -0.62678 -0.59192 -0.57974 -0.57787 -0.56951 -0.54251 -0.53342 -0.51466 -0.49587 -0.48415 -0.47706 -0.45941 -0.44032 -0.43481 -0.42570 -0.41568 -0.41043 -0.39770 -0.39071 -0.38843 -0.38621 -0.38391 -0.37665 -0.37557 -0.36821 -0.36662 -0.35121 -0.34619 -0.33981 -0.33758 -0.33229 -0.32537 -0.31795 -0.30662 -0.30618 -0.29667 -0.29201 -0.28774 -0.27620 -0.25766 -0.23432 -0.23212 -0.22484 -0.20468 -0.20092 -0.18590 -0.10238 -0.07853 -0.05528 -0.04851 -0.03665 -0.01362 -0.00403 0.01875 0.05599 0.08453 0.08814 0.09397 0.09715 0.10466 0.10691 0.11476 0.11759 0.12406 0.12893 0.13939 0.14200 0.15071 0.15328 0.15833 0.16264 0.17040 0.17543 0.17780 0.18198 0.18717 0.19306 0.19875 0.20200 0.20671 0.21267 0.22053 0.22487 0.23201 0.23567 0.24047 0.24627 0.25006 0.25403 0.25964 0.26108 0.26369 0.26930 0.27518 0.27656 0.28262 0.29884 0.30208 0.30556 0.30897 0.31092 0.31289 0.32057 0.33195 0.33391 0.33866 0.34005 0.34320 0.34697 0.35079 0.35625 0.35926 0.36258 0.36596 0.37219 0.37539 0.37910 0.38042 0.38374 0.38597 0.38924 0.39435 0.39905 0.40089 0.40676 0.41183 0.41240 0.41791 0.42573 0.42686 0.43222 0.43736 0.44611 0.45534 0.45999 0.46856 0.47440 0.48737 0.49466 0.50415 0.51314 0.51448 0.51842 0.52776 0.54380 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0.74511 0.49458 0.92004 0.91850 0.78396 -0.07948 -0.03761 0.22473 1.17433 0.81366 0.74749 0.50022 0.91964 0.91639 0.76241 -0.15816 -0.06791 0.22683 1.17429 0.81364 0.74422 0.52976 0.91269 0.92049 0.78668 0.01412 -0.02019 0.19106 1.17432 0.81373 0.74999 0.47185 0.91688 0.91297 0.78079 -0.09726 -0.17075 0.18858 1.17433 0.81373 0.74657 0.50088 0.91035 0.90786 0.78756 -0.21447 -0.10225 0.17524 1.17434 0.81372 0.74887 0.48905 0.90848 0.91899 0.77495 -0.13816 -0.07603 0.21444 1.17432 0.81374 0.74721 0.47565 0.91212 0.90937 0.78752 -0.11557 -0.13829 0.17832 1.17436 0.81376 0.76469 0.41261 0.88783 0.92201 0.77395 0.10769 0.05351 0.21711 1.17434 0.81379 0.75395 0.44909 0.92229 0.91455 0.77519 -0.19498 -0.28070 0.20323 1.17437 0.81377 0.76352 0.41433 0.91693 0.88286 0.78240 -0.02468 0.16822 0.22672 1.17439 0.81396 0.75360 0.55754 0.92652 0.93385 0.75246 0.03079 0.18563 0.22702 1.17435 0.81399 0.74925 0.56022 0.91113 0.94100 0.76821 0.06163 0.19501 0.23734 1.17438 0.81396 0.75143 0.58145 0.94159 0.91479 0.75757 0.18535 0.08895 0.24970 1.17436 0.81392 0.75228 0.56745 0.93329 0.91332 0.77269 0.24687 0.04415 0.22107 1.17434 0.81385 0.74693 0.59475 0.91237 0.92229 0.79119 0.13853 0.26900 0.24298 1.17435 0.81397 0.74969 0.56480 0.93806 0.91341 0.77012 0.18308 0.03691 0.24464 1.17437 0.81398 0.75133 0.57635 0.91813 0.93489 0.76140 0.10617 0.19805 0.24360 1.17439 0.81408 0.75231 0.54137 0.93570 0.91543 0.76045 0.15151 -0.02066 0.24074 1.17439 0.81396 0.75479 0.55203 0.91166 0.94253 0.75676 0.04887 0.14577 0.22223 1.17442 0.81397 0.75638 0.40431 0.91528 0.89190 0.76365 -0.15501 -0.17361 0.17316 1.17440 0.81411 0.75312 0.54197 0.90773 0.93070 0.77181 0.05691 0.09407 0.23460 1.17441 0.81408 0.75370 0.54872 0.90703 0.93863 0.76071 0.01287 0.13710 0.22292 1.17439 0.81402 0.75089 0.57931 0.94052 0.90227 0.76986 0.18122 0.01800 0.23266 1.17419 0.81431 0.72303 0.73628 0.90595 0.90649 0.92000 0.20325 0.21695 0.22194 0.51232 0.22158 0.51933 0.24867 0.51534 0.24314 0.51795 0.18661 0.51787 0.20387 0.51951 0.24852 0.51582 0.23949 0.51612 0.25338 0.51255 0.22237 0.51595 0.24942 0.51591 0.25053 0.51544 0.24830 0.50751 0.25941 0.50728 0.26238 0.51150 0.26145 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 N C 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 -0.002526 0.042245 0.165091 -0.066758 0.258895 0.300196 0.171341 0.255608 -0.127526 0.469248 -0.118441 -0.355747 -0.412112 -0.459165 -0.439391 -0.606233 -0.389033 -0.478267 -0.265343 -0.322974 0.435553 -0.279432 -0.270152 -0.363151 -0.822383 0.266098 0.231992 0.241525 0.295446 0.278261 0.231969 0.244686 0.230494 0.265077 0.234621 0.233563 0.236254 0.233075 0.230345 0.227047 0.00000 -1.96613657e-01 1.04757424e+00 2.29902175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4997 2.6627 0.5844 2.7715 -115.4913 -130.7122 -150.9577 5.6764 -0.7871 -0.8567 16.8958 1.6749 -18.5706 5.6764 -0.7871 -0.8567 -3.6163 29.1535 2.1627 -38.3931 -1.3906 23.6701 1.9417 -1.8738 -7.4424 -3.5766 -5972.8732 -3630.2518 -311.3629 -54.5444 -35.1776 -6.7155 -43.4895 11.2279 -0.4020 -1642.3310 -1271.8898 -778.0815 18.3220 -18.3565 -12.6153 0 -977.0466094 8.874E-9 7.508E-5 12.5615847,1.2452209,-13.8068057,4.2202445,-0.5852101,-0.636908 C01 [X(C24H15N1)] -0.1966137 1.0475742 0.2299022 @ 0.000231055 0.000152430 0.000025049 0.000170920 -0.000164714 -0.000061738 0.000070773 -0.000045789 -0.000035272 -0.000058584 -0.000018531 -0.000023032 -0.000109040 0.000024655 0.000075865 0.000024721 -0.000022739 0.000006452 -0.000044283 0.000103776 0.000027553 -0.000005560 0.000130861 -0.000023088 -0.000182939 0.000069092 0.000064308 -0.000027128 -0.000034913 -0.000013325 -0.000191796 -0.000353501 -0.000083483 0.000236604 -0.000067173 -0.000023320 0.000081572 0.000111087 -0.000040789 -0.000089678 0.000070443 0.000007614 0.000059053 0.000045798 0.000036742 0.000017633 0.000032092 0.000062255 -0.000093066 -0.000109661 0.000023756 -0.000077174 0.000039099 0.000050971 -0.000075042 -0.000097443 -0.000004040 -0.000085648 -0.000070156 -0.000017355 0.000170189 -0.000028772 -0.000002128 0.000025894 0.000039203 -0.000065034 0.000017335 0.000062953 0.000014356 0.000023739 0.000116097 -0.000001978 -0.000052131 0.000027259 0.000003475 -0.000070068 -0.000008624 -0.000022309 0.000029367 0.000066654 0.000012487 0.000018149 -0.000037298 -0.000004617 -0.000058351 0.000012824 -0.000009617 0.000014171 -0.000040873 0.000006607 -0.000077063 -0.000029086 -0.000015015 0.000017279 -0.000025043 -0.000021048 0.000000305 0.000018752 0.000004925 0.000067597 0.000017241 0.000000758 -0.000001171 0.000010556 0.000011262 -0.000027612 -0.000005019 -0.000000222 -0.000006875 -0.000036347 -0.000020425 0.000021021 0.000034677 0.000024244 0.000014085 0.000006685 0.000028042 0.000021748 0.000003445 0.000001113 302.2634999999998 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000186207 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 302.2634999999998 0 1 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24785.inp" -scrdir="/scratch/" chk=000186207-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 000186207 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000085 0.023098 0.005818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.319331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1938.8295933492 280 660 280 83 83 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 40 40 40 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 0 302.2634999999998 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475608 0.000000 2.902884 1.429479 0.000000 3.767772 1.446128 2.506850 0.000000 4.973836 2.501140 2.915428 1.436879 0.000000 4.358917 2.485178 1.471242 2.883498 2.524990 0.000000 5.206408 2.877098 2.521219 2.499524 1.471016 1.443138 0.000000 2.500178 2.458664 1.453078 3.795657 4.350366 2.594331 3.872461 0.000000 1.358502 1.455663 2.491115 2.503518 3.822806 3.815728 4.331454 2.815411 0.000000 4.227839 2.497673 3.814581 1.442902 2.493212 4.324893 3.824147 4.943805 2.871704 0.000000 1.379566 2.795461 2.488888 4.236288 5.159993 3.869431 5.006411 1.455393 2.340375 5.055135 0.000000 2.399665 2.508286 3.810684 2.874468 4.311168 4.986452 5.191414 4.261944 1.449236 2.463112 3.656048 0.000000 6.207332 3.784787 4.333081 2.457167 1.421830 3.842352 2.540631 5.758894 4.958230 2.836782 6.519085 5.130681 0.000000 3.665718 2.873794 4.302715 2.499381 3.814293 5.181449 4.995976 5.105626 2.459244 1.450514 4.793894 1.377379 4.287240 0.000000 5.263238 3.788662 2.538984 4.292967 3.809604 1.431099 2.464115 3.091826 4.982719 5.727568 4.480672 6.250609 5.000158 6.549800 0.000000 3.757177 3.800412 2.564650 5.023588 5.315635 3.145425 4.525562 1.437134 4.230097 6.258871 2.467821 5.668172 6.698819 6.504254 3.053934 0.000000 6.597733 4.301216 3.816561 3.809052 2.523887 2.469212 1.427279 5.048302 5.753605 5.004238 6.295151 6.582540 2.982474 6.281756 2.805059 5.437003 0.000000 5.643433 3.789518 4.976219 2.472067 2.859613 5.186139 4.327023 6.215895 4.288444 1.418117 6.442485 3.754556 2.445199 2.496222 6.554259 7.460880 5.219918 0.000000 6.486190 4.284353 5.179565 2.840535 2.467579 4.991574 3.828106 6.551008 5.146023 2.451701 7.061712 4.913952 1.409626 3.783733 6.249927 7.643126 4.384555 1.408682 0.000000 2.396722 4.229369 3.803560 5.667800 6.571148 5.071307 6.315274 2.496417 3.633075 6.435904 1.434760 4.787145 7.938629 6.036009 5.419194 2.822246 7.533814 7.833235 8.486259 0.000000 4.229323 4.932055 3.842807 6.252986 6.669323 4.534960 5.924269 2.487971 5.043422 7.390057 2.857902 6.433538 8.058131 7.439736 4.322610 1.400609 6.818754 8.658094 8.943756 2.454907 0.000000 6.628874 4.944197 3.827302 5.149477 4.316015 2.475353 2.852452 4.481617 6.241307 6.551823 5.880718 7.423409 5.225953 7.551169 1.401366 4.309777 2.436053 7.151824 6.586388 6.798681 5.503347 0.000000 7.210515 5.155598 4.331222 4.958338 3.813174 2.860191 2.471515 5.302130 6.572424 6.251416 6.668706 7.573191 4.381739 7.441938 2.439399 5.359020 1.401137 6.579360 5.780084 7.749329 6.651133 1.419092 0.000000 3.679424 5.094596 4.319960 6.516575 7.205671 5.334772 6.693422 2.869002 4.789585 7.457929 2.458626 6.049090 8.602983 7.227548 5.356044 2.444630 7.754662 8.815753 9.314447 1.390585 1.437074 6.642724 7.742938 0.000000 5.740050 6.308820 5.109552 7.553712 7.796531 5.520555 6.882600 3.881382 6.529702 8.756437 4.373079 7.924391 9.146729 8.892352 5.004787 2.544999 7.564797 9.967951 10.134419 3.833351 1.517446 5.936928 7.165149 2.554618 0.000000 2.575076 3.476846 4.660307 3.967293 5.404155 5.934442 6.246446 4.851380 2.172016 3.471658 3.947248 1.093831 6.205764 2.170338 7.130369 6.209951 7.646968 4.662351 5.904793 4.821735 6.779394 8.360451 8.594496 6.169717 8.279114 0.000000 7.143724 4.680700 4.996020 3.456009 2.188305 4.219715 2.789596 6.415783 5.945110 3.929633 7.324821 6.205252 1.093259 5.380119 5.161638 7.196717 2.674715 3.422944 2.155572 8.720633 8.585286 5.093628 4.013309 9.267457 9.552021 7.285881 0.000000 4.550817 3.969761 5.398814 3.480531 4.682523 6.246297 5.961401 6.174548 3.459033 2.193092 5.766466 2.153605 4.906675 1.096214 7.620543 7.573736 7.183700 2.710335 4.113981 6.932729 8.466411 8.582839 8.397635 8.174564 9.927606 2.523073 5.977032 0.000000 5.087750 4.127422 2.762647 4.919878 4.683520 2.183204 3.450422 2.793638 5.089452 6.327584 4.109855 6.454030 5.958328 6.960096 1.091521 2.454451 3.893091 7.297868 7.140104 4.817426 3.538054 2.151570 3.421585 4.588912 4.162087 7.218740 6.202094 8.047314 0.000000 4.656860 4.185037 2.818773 5.195819 5.190948 2.878624 4.182866 2.190136 4.906044 6.534415 3.458981 6.327510 6.504777 6.995494 2.488504 1.093237 4.862270 7.606441 7.588242 3.912043 2.144643 3.547034 4.613507 3.427858 2.726270 6.986125 6.847703 8.080988 2.005777 0.000000 7.358427 4.951142 4.701821 4.167471 2.747917 3.463067 2.185959 6.008884 6.384527 5.141179 7.189706 7.031529 2.640995 6.524185 3.897491 6.471580 1.093229 5.053489 3.984852 8.479686 7.861413 3.418221 2.149003 8.767737 8.617316 8.119562 1.973349 7.317647 4.984198 5.905247 0.000000 6.237657 4.669206 5.944081 3.463568 3.955599 6.252414 5.422409 7.108736 4.916562 2.175638 7.179729 4.087601 3.439895 2.715843 7.627916 8.397659 6.291169 1.096019 2.179101 8.524711 9.539456 8.242191 7.657045 9.589318 10.886233 4.817374 4.325527 2.467718 8.341757 8.605900 6.063170 0.000000 7.559471 5.378965 6.247392 3.935621 3.453593 5.965086 4.707643 7.627612 6.213264 3.443765 8.153185 5.884462 2.170802 4.667481 7.160256 8.686181 5.029063 2.174242 1.095179 9.575576 9.999507 7.356589 6.406677 10.397078 11.158102 6.827449 2.470267 4.812081 8.097038 8.578407 4.421960 2.511269 0.000000 2.563523 4.814486 4.647291 6.215027 7.265571 5.993955 7.166113 3.467722 3.916842 6.782901 2.161489 4.815798 8.587874 6.155026 6.429527 3.915536 8.441254 8.194986 8.992685 1.094209 3.461662 7.819453 8.733594 2.179981 4.729073 4.600999 9.441175 6.935150 5.845551 5.004524 9.348928 8.775307 10.073252 0.000000 7.390789 5.907825 4.704722 6.208061 5.406758 3.463070 3.946276 5.136153 7.135495 7.614947 6.521149 8.370839 6.293307 8.571922 2.167152 4.720163 3.429409 8.233772 7.658643 7.277969 5.736492 1.095200 2.186459 6.947254 5.930055 9.266786 6.102618 9.613211 2.474828 3.897764 4.320675 9.321473 8.404652 8.316786 0.000000 8.304901 6.223219 5.426189 5.928451 4.689157 3.955311 3.460355 6.373619 7.648939 7.156589 7.752564 8.610683 5.021057 8.405602 3.433488 6.342687 2.168806 7.341072 6.401320 8.805215 7.589448 2.186957 1.095268 8.736575 7.975118 9.644800 4.445242 9.323757 4.326775 5.526989 2.472203 8.392891 6.888100 9.801494 2.524552 0.000000 4.555053 6.161289 5.416362 7.589504 8.301141 6.408508 7.779048 3.965592 5.754304 8.485229 3.454108 6.936571 9.696303 8.169153 6.343507 3.433599 8.812201 9.855567 10.390460 2.161729 2.192485 7.583832 8.737362 1.096803 2.747712 6.937246 10.360990 9.073302 5.509003 4.325039 9.835790 10.597317 11.473349 2.526147 7.796236 9.703662 0.000000 6.149196 6.886337 5.787947 8.131400 8.432179 6.297313 7.606507 4.525422 6.996830 9.262884 4.843902 8.328941 9.753978 9.325868 5.907492 3.280552 8.326298 10.474771 10.686541 4.152442 2.177660 6.836933 7.993699 2.859504 1.106516 8.611667 10.180254 10.324107 5.148189 3.490304 9.345419 11.353729 11.701052 4.922331 6.867513 8.798813 2.792878 0.000000 6.271809 6.988119 5.783037 8.270757 8.530617 6.168204 7.572414 4.533872 7.148733 9.475068 4.910797 8.541796 9.904968 9.564553 5.514784 3.277293 8.212844 10.717239 10.903526 4.208955 2.176838 6.393596 7.711916 2.875755 1.106972 8.840710 10.308594 10.596485 4.547273 3.509870 9.290185 11.633649 11.939917 5.001349 6.249231 8.484367 2.796414 1.778046 0.000000 6.259415 6.409313 5.101153 7.524242 7.562691 5.224238 6.512571 4.096777 6.862465 8.813170 4.900296 8.284905 8.856204 9.124369 4.536390 2.660779 7.016770 9.931705 9.944377 4.633241 2.181832 5.273320 6.488043 3.481957 1.103292 8.762853 9.143724 10.187778 3.774979 2.377603 8.054930 10.903763 10.925536 5.613441 5.178819 7.212805 3.822310 1.785921 1.786103 0.000000 C24H15N 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 0 302.2634999999998 AuxInfo=1/0/N:25,23,22,19,18,17,15,13,24,14,20,12,16,21,10,7,5,6,8,11,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:40N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s3;s1s2;s4;s1s8;s9;s5;s10s12;s6;s8;s7;s10;s13s18;s11;s16;s15;s17s22;s20s21;s21;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433286 0.2004351 0.1296080 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= 16290 NPrTT= 84825 LenC2= 14248 LenP2D= 45828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.04D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -976.776717777524 -976.874376087236 -0.097658309713 -976.987935038771 -0.113558951534 -977.016516495777 -0.028581457006 -977.044900285683 -0.028383789906 -977.046329973392 -0.001429687709 -977.046590037316 -0.000260063923 -977.046632363668 -0.000042326352 -977.046640532921 -0.000008169253 -977.046592723681 0.000047809240 -977.046592484470 0.000000239210 -977.046592981316 -0.000000496846 -977.046593095648 -0.000000114332 -977.046593134372 -0.000000038724 -977.046593138022 -0.000000003650 -977.046593138220 -0.000000000198 -977.046593138244 -0.000000000024 -977.046593138230 0.000000000014 -977.046593138 18 9.720173276734e+02 -6.145561237553e+03 2.257667723392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943321. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.07D+03 2.73D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.81D+02 2.35D+00. 120 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.03D+00 9.19D-02. 120 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.16D-03 1.86D-03. 95 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.93D-07 2.34D-05. 16 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.20D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.04D-14 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.561 2.299 341.619 -12.905 5.655 112.148 1083.394 -21.540 784.685 -58.842 31.874 189.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5210S Mon Oct 9 21:51:52 2017 -13.99141 -9.94269 -9.93877 -9.93485 -9.92989 -9.92940 -9.92705 -9.92597 -9.92487 -9.92461 -9.92346 -9.92111 -9.91589 -9.91435 -9.91421 -9.91378 -9.91350 -9.91305 -9.91252 -9.91238 -9.90803 -9.90617 -9.90599 -9.90397 -9.89663 -0.86616 -0.81353 -0.78973 -0.77471 -0.75332 -0.74184 -0.71733 -0.69607 -0.68270 -0.68232 -0.66737 -0.66006 -0.62678 -0.59192 -0.57974 -0.57787 -0.56951 -0.54251 -0.53342 -0.51466 -0.49587 -0.48415 -0.47705 -0.45941 -0.44032 -0.43480 -0.42570 -0.41568 -0.41043 -0.39770 -0.39071 -0.38843 -0.38621 -0.38391 -0.37665 -0.37557 -0.36821 -0.36662 -0.35121 -0.34619 -0.33981 -0.33758 -0.33229 -0.32537 -0.31795 -0.30662 -0.30617 -0.29667 -0.29200 -0.28774 -0.27620 -0.25765 -0.23432 -0.23212 -0.22485 -0.20468 -0.20092 -0.18590 -0.10238 -0.07853 -0.05528 -0.04851 -0.03665 -0.01362 -0.00403 0.01875 0.05599 0.08453 0.08815 0.09397 0.09715 0.10466 0.10691 0.11476 0.11760 0.12407 0.12894 0.13939 0.14200 0.15071 0.15328 0.15833 0.16265 0.17040 0.17543 0.17780 0.18198 0.18717 0.19306 0.19877 0.20201 0.20672 0.21267 0.22053 0.22487 0.23204 0.23567 0.24047 0.24628 0.25007 0.25405 0.25965 0.26109 0.26371 0.26931 0.27518 0.27657 0.28262 0.29885 0.30208 0.30555 0.30897 0.31093 0.31289 0.32058 0.33197 0.33393 0.33867 0.34005 0.34320 0.34696 0.35080 0.35625 0.35926 0.36259 0.36596 0.37220 0.37540 0.37910 0.38043 0.38374 0.38597 0.38925 0.39435 0.39904 0.40088 0.40676 0.41183 0.41239 0.41792 0.42574 0.42686 0.43224 0.43737 0.44611 0.45536 0.45999 0.46857 0.47440 0.48736 0.49465 0.50415 0.51314 0.51448 0.51842 0.52775 0.54380 0.55095 0.56055 0.56242 0.57224 0.58386 0.59288 0.60471 0.60613 0.61538 0.62659 0.63623 0.63875 0.64394 0.65317 0.65648 0.67235 0.67811 0.68447 0.69657 0.71161 0.71412 0.72221 0.75255 0.76495 0.78183 0.79361 0.81169 0.85149 0.86191 0.87906 0.89317 0.90461 0.91521 0.93982 0.94495 0.95622 0.96440 0.97352 0.98304 0.98658 0.99177 1.00261 1.00649 1.01414 1.02609 1.02928 1.06319 1.07754 1.08562 1.10725 1.12088 1.12680 1.13876 1.15103 1.16594 1.18147 1.18400 1.20337 1.21950 1.23427 1.24845 1.25674 1.27818 1.29013 1.30378 1.32382 1.37929 1.39240 1.43706 1.45605 1.47325 1.50317 1.52978 22.24421 22.44061 22.45056 22.49763 22.52984 22.56617 22.57172 22.58487 22.60612 22.62771 22.63294 22.64187 22.65714 22.67413 22.70207 22.71399 22.72112 22.74438 22.75953 22.76671 22.79186 22.79698 22.80387 22.82690 31.58287 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 N C 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 -0.002500 0.042480 0.165035 -0.066905 0.259066 0.300080 0.171326 0.255425 -0.127645 0.469383 -0.118447 -0.355728 -0.412120 -0.459201 -0.439376 -0.606136 -0.389030 -0.478264 -0.265367 -0.322981 0.435564 -0.279449 -0.270157 -0.363096 -0.822394 0.266090 0.231977 0.241520 0.295447 0.278286 0.231957 0.244676 0.230488 0.265070 0.234638 0.233567 0.236252 0.233077 0.230340 0.227053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N C C C C C C C C C C C C C C C C C C C C C C C C -0.002500 0.042480 0.165035 -0.066905 0.259066 0.300080 0.171326 0.255425 -0.127645 0.469383 -0.118447 -0.089638 -0.180144 -0.217681 -0.143928 -0.327849 -0.157073 -0.233588 -0.034879 -0.057911 0.435564 -0.044811 -0.036590 -0.126844 -0.131925 0.00000 -1.48245299e-01 1.05596413e+00 2.27606991e-01 4.63560736e+02 2.29869801e+00 3.41619107e+02 -1.29051024e+01 5.65538597e+00 1.12148425e+02 -10.3686 -5.6687 0.0000 0.0006 0.0009 0.4096 46.4638 68.1158 85.9498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4446 68.1079 85.9377 97.7682 110.8473 131.9911 168.5501 200.2811 221.1332 247.2843 279.4210 293.9560 306.6154 329.6526 359.3054 388.1284 390.6983 411.3899 437.7290 442.2394 459.2373 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