Gaussian 09 GINC-KIMIK2069 CBGUSER 000200838 EM64L-G09RevD.01 4-Nov-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 220.18459999999993 0 1 AuxInfo=1/0/N:11,9,16,17,6,18,14,15,12,13,5,8,10,4,7,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.3,17.1/rA:42NN1CCCCC3CCC2CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s4;s2s3;s6;s7;s7;s12;s13;s1;s1;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2872.inp" -scrdir="/scratch/" chk=000200838.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200838 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 8 16 17 10 4 5 7 10 6 9 19 8 20 21 11 22 23 12 13 24 25 26 27 28 29 30 31 14 32 15 33 18 34 18 35 36 37 38 39 40 41 42 1.501 1.4932 1.4932 1.155 1.571 1.5548 1.5297 1.4774 1.5439 1.5315 1.1198 1.5371 1.1106 1.1114 1.5259 1.1087 1.1105 1.4039 1.4038 1.1131 1.1105 1.0961 1.0973 1.0963 1.0967 1.0966 1.0954 1.3977 1.0905 1.3972 1.0903 1.3977 1.0895 1.3978 1.0889 1.0992 1.1023 1.1023 1.1018 1.0995 1.1022 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 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 8 8 16 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 8 8 20 4 4 4 11 11 22 3 3 12 1 1 1 5 5 24 4 4 4 26 26 27 6 6 6 29 29 30 7 7 14 7 7 15 12 12 18 13 13 18 1 1 1 36 36 37 1 1 1 39 39 40 14 14 15 1 1 1 3 3 3 3 3 3 4 4 4 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 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 16 17 17 5 7 10 7 10 10 6 9 19 9 19 19 8 20 21 20 21 21 11 22 23 22 23 23 12 13 13 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 18 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 110.6821 111.1452 110.22 112.0632 112.4234 107.1946 108.4044 106.8141 109.7772 111.5149 110.9545 106.8505 110.4011 108.2949 108.6838 113.6561 109.665 109.3689 108.827 109.7521 105.2294 112.1575 109.9441 110.083 109.7522 109.2431 105.4402 120.2071 120.8121 118.9291 107.9581 109.1734 113.198 109.2124 110.633 106.6074 110.9529 112.0519 112.2738 106.9581 107.3927 106.9145 111.6685 110.954 111.8968 107.1502 107.4969 107.4334 120.4271 120.6577 118.9152 120.519 120.2129 119.2678 120.3227 119.6629 120.0144 120.2548 119.7751 119.9701 115.1035 108.9204 108.8986 108.585 108.236 106.7831 109.2122 115.0099 108.7486 108.3142 106.947 108.3134 119.5412 120.2179 120.2409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 2 2 10 10 3 3 22 22 -1 -2 178.9141 estimate D2E/DX2|estimate D2E/DX2 180.3012 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 16 16 16 17 17 17 8 8 8 17 17 17 8 8 8 16 16 16 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 5 5 10 10 3 3 3 9 9 9 19 19 19 3 3 3 6 6 6 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 13 13 3 3 12 12 7 7 32 32 7 7 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 5 24 25 5 24 25 36 37 38 36 37 38 39 40 41 39 40 41 6 9 19 6 9 19 6 9 19 8 20 21 8 20 21 8 20 21 12 13 12 13 12 13 11 22 23 11 22 23 11 22 23 26 27 28 26 27 28 26 27 28 1 24 25 1 24 25 1 24 25 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 18 34 18 34 18 35 18 35 15 42 15 42 14 42 14 42 -153.3476 -34.7316 83.8384 83.8246 -157.5594 -38.9893 -60.574 61.6107 177.7135 62.7897 -175.0256 -58.9228 -58.0121 63.9772 -174.3879 178.8944 -59.1163 62.5185 55.3563 178.8742 -62.8049 177.7535 -58.7286 59.5923 -61.5255 61.9924 -179.6867 63.5844 -174.364 -59.446 -61.071 60.9806 175.8985 -179.3054 -57.2538 57.6641 150.0905 -32.5517 -85.468 91.8897 30.8667 -151.7755 -161.4482 76.1435 -39.5924 74.7205 -47.6879 -163.4238 -44.1573 -166.5657 77.6984 174.6063 -65.9156 54.425 -61.2393 58.2388 178.5794 57.4015 176.8796 -62.7798 -177.0947 64.3141 -52.7269 60.3905 -58.2006 -175.2416 -54.2745 -172.8657 70.0933 -60.0769 -179.5436 60.4779 62.4404 -57.0263 -177.0048 177.5888 58.1222 -61.8563 178.3074 -1.5969 0.9001 -179.0041 -178.2308 1.9701 -0.8398 179.3612 -0.4075 179.6523 179.4984 -0.4418 0.2851 -179.7009 -179.9139 0.1 -0.1595 179.91 179.7805 -0.15 0.2205 -179.849 -179.7934 0.137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11329 LenP2D= 36674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.03D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00200 0.00313 0.00340 0.00373 0.00412 0.00458 0.00466 0.00603 0.01011 0.01539 0.01964 0.02044 0.02079 0.02105 0.02116 0.02119 0.02121 0.02122 0.02139 0.03298 0.03456 0.03687 0.04210 0.04634 0.04785 0.04880 0.05071 0.05181 0.05402 0.05438 0.05443 0.05592 0.05603 0.06826 0.06865 0.06973 0.07186 0.07285 0.07341 0.08260 0.08511 0.08586 0.08894 0.09294 0.12156 0.12423 0.12847 0.15471 0.15791 0.15818 0.15991 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16012 0.16013 0.16035 0.16045 0.16059 0.16086 0.16137 0.17269 0.17695 0.18030 0.18874 0.20452 0.21104 0.21927 0.21994 0.22028 0.23277 0.23493 0.24208 0.26633 0.28598 0.28865 0.29183 0.29525 0.29602 0.30662 0.31446 0.31633 0.31998 0.32384 0.32437 0.32598 0.32736 0.32794 0.32949 0.33367 0.33402 0.33431 0.33437 0.33540 0.33598 0.33758 0.33990 0.34062 0.34090 0.34193 0.34239 0.34541 0.34708 0.34851 0.34889 0.34945 0.35038 0.35348 0.35746 0.41725 0.41825 0.44817 0.45794 0.45844 0.47701 1.15054 RFO step: Lambda=-3.92086080D-08. 1 2 0.00061867 0.00000023 0.00000016 0.00000001 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 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 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 2.80141 2.79314 2.79198 2.25542 3.00112 2.99564 2.93796 2.80980 2.93648 2.92442 2.09561 2.91624 2.08806 2.08691 2.91969 2.09443 2.09140 2.68072 2.68179 2.08792 2.12029 2.08535 2.09031 2.08518 2.08625 2.08869 2.09238 2.66812 2.07148 2.66970 2.06956 2.67024 2.07050 2.66992 2.07089 2.11762 2.08699 2.08769 2.08441 2.11885 2.08690 2.07028 1.95333 1.97728 1.94677 1.97161 1.97154 1.87299 1.89199 1.84315 1.90740 1.95739 1.93923 1.85892 1.94618 1.86626 1.89099 2.00470 1.88761 1.89139 1.87962 1.92978 1.86542 1.98440 1.90675 1.91151 1.91054 1.88573 1.86083 2.09712 2.12165 2.06203 1.94844 1.87748 1.93982 1.89764 1.92713 1.87047 1.93414 1.93434 1.94928 1.88293 1.87805 1.88249 1.95630 1.92819 1.94095 1.87430 1.88241 1.87851 2.11307 2.08751 2.08255 2.11035 2.10227 2.07047 2.09925 2.08741 2.09652 2.10111 2.08622 2.09586 1.98101 1.91451 1.91250 1.88680 1.88189 1.88448 1.93109 1.97141 1.90923 1.88758 1.87642 1.88518 2.08055 2.10145 2.10117 3.11556 3.16773 -2.82576 -0.74525 1.29733 1.23800 -2.96468 -0.92210 -1.11949 0.99301 3.05894 1.11625 -3.05443 -0.98850 -1.04954 1.06936 -3.11356 3.01079 -1.15351 0.94676 0.91089 3.10223 -1.12504 3.06634 -1.02552 1.03040 -1.11341 1.07792 3.13384 1.00095 3.10048 -1.16646 -1.19781 0.90172 2.91796 3.04295 -1.14070 0.87553 2.58164 -0.63544 -1.50274 1.56336 0.49796 -2.71913 -3.06874 1.07470 -0.95749 1.02692 -1.11282 3.13817 -1.03722 3.10622 1.07403 2.99671 -1.19649 0.90299 -1.08890 1.00108 3.10057 0.96035 3.05034 -1.13337 3.03030 0.96179 -1.08564 0.92637 -1.14214 3.09362 -1.10590 3.10877 1.06135 -1.16644 3.02716 0.94232 0.97122 -1.11837 3.07998 2.99112 0.90153 -1.18331 3.06937 -0.08353 0.00073 3.13102 -3.06985 0.08657 -0.00228 -3.12905 -0.00060 3.13723 -3.13091 0.00691 0.00372 -3.13622 3.13075 -0.00920 0.00196 3.13900 -3.13584 0.00119 -0.00351 -3.14054 3.13643 -0.00061 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 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0.00099 0.00066 0.00100 0.00067 0.00028 0.00018 0.00018 0.00028 0.00018 0.00018 0.00033 0.00023 0.00023 0.00006 0.00008 0.00005 0.00011 0.00012 0.00009 0.00008 0.00010 0.00007 -0.00057 -0.00064 -0.00057 -0.00054 -0.00062 -0.00055 -0.00055 -0.00063 -0.00056 0.00065 0.00064 0.00069 0.00071 0.00070 0.00075 0.00072 0.00071 0.00075 -0.00023 -0.00022 0.00009 0.00010 0.00024 0.00018 -0.00009 -0.00015 -0.00004 -0.00004 -0.00005 -0.00005 0.00004 -0.00001 0.00010 0.00005 -0.00001 0.00005 -0.00001 0.00006 0.00001 -0.00005 0.00006 -0.00001 -0.00009 -0.00005 -0.00007 -0.00002 -0.00008 -0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00003 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00014 -0.00001 0.00010 0.00002 -0.00006 0.00014 -0.00015 0.00005 0.00001 0.00008 -0.00001 0.00002 -0.00005 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0.00040 0.00039 0.00039 0.00033 0.00033 0.00032 -0.00013 -0.00024 -0.00018 -0.00014 -0.00025 -0.00019 -0.00018 -0.00029 -0.00023 0.00084 0.00083 0.00087 0.00085 0.00083 0.00087 0.00088 0.00086 0.00091 -0.00022 -0.00022 0.00012 0.00012 0.00023 0.00017 -0.00011 -0.00018 -0.00006 -0.00006 -0.00006 -0.00007 0.00003 -0.00001 0.00010 0.00005 -0.00002 0.00006 -0.00002 0.00006 0.00003 -0.00005 0.00008 0.00000 2.80132 2.79309 2.79191 2.25541 3.00104 2.99562 2.93801 2.80979 2.93644 2.92442 2.09563 2.91625 2.08805 2.08693 2.91964 2.09442 2.09142 2.68075 2.68173 2.08794 2.12029 2.08536 2.09031 2.08519 2.08627 2.08870 2.09238 2.66809 2.07149 2.66974 2.06957 2.67028 2.07050 2.66990 2.07089 2.11764 2.08698 2.08770 2.08443 2.11886 2.08689 2.07029 1.95348 1.97727 1.94687 1.97163 1.97147 1.87313 1.89184 1.84320 1.90742 1.95746 1.93922 1.85894 1.94613 1.86625 1.89096 2.00457 1.88767 1.89142 1.87964 1.92980 1.86544 1.98438 1.90673 1.91152 1.91059 1.88569 1.86086 2.09712 2.12160 2.06207 1.94842 1.87757 1.93985 1.89767 1.92702 1.87046 1.93414 1.93433 1.94926 1.88294 1.87807 1.88250 1.95639 1.92814 1.94087 1.87429 1.88242 1.87854 2.11305 2.08750 2.08258 2.11033 2.10229 2.07047 2.09925 2.08744 2.09650 2.10110 2.08620 2.09588 1.98107 1.91452 1.91253 1.88675 1.88186 1.88446 1.93114 1.97143 1.90922 1.88757 1.87641 1.88514 2.08056 2.10144 2.10118 3.11573 3.16810 -2.82615 -0.74557 1.29706 1.23736 -2.96525 -0.92261 -1.11956 0.99293 3.05885 1.11638 -3.05432 -0.98840 -1.04944 1.06948 -3.11348 3.01061 -1.15365 0.94657 0.91113 3.10246 -1.12484 3.06635 -1.02551 1.03038 -1.11333 1.07799 3.13388 1.00053 3.10005 -1.16683 -1.19805 0.90146 2.91777 3.04274 -1.14093 0.87537 2.58200 -0.63543 -1.50251 1.56324 0.49818 -2.71926 -3.06868 1.07472 -0.95750 1.02697 -1.11282 3.13815 -1.03710 3.10630 1.07408 2.99704 -1.19616 0.90332 -1.08851 1.00148 3.10095 0.96068 3.05067 -1.13304 3.03017 0.96155 -1.08582 0.92623 -1.14239 3.09343 -1.10608 3.10849 1.06112 -1.16560 3.02798 0.94319 0.97206 -1.11754 3.08085 2.99200 0.90239 -1.18240 3.06915 -0.08374 0.00085 3.13114 -3.06961 0.08674 -0.00239 -3.12922 -0.00065 3.13717 -3.13097 0.00684 0.00376 -3.13623 3.13085 -0.00914 0.00194 3.13905 -3.13586 0.00126 -0.00348 -3.14059 3.13650 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.002951 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.599950e-08 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 8 16 17 10 4 5 7 10 6 9 19 8 20 21 11 22 23 12 13 24 25 26 27 28 29 30 31 14 32 15 33 18 34 18 35 36 37 38 39 40 41 42 1.4824 1.4781 1.4775 1.1935 1.5881 1.5852 1.5547 1.4869 1.5539 1.5475 1.1089 1.5432 1.105 1.1043 1.545 1.1083 1.1067 1.4186 1.4191 1.1049 1.122 1.1035 1.1061 1.1034 1.104 1.1053 1.1072 1.4119 1.0962 1.4127 1.0952 1.413 1.0957 1.4129 1.0959 1.1206 1.1044 1.1048 1.103 1.1212 1.1043 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 16 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 8 8 20 4 4 4 11 11 22 3 3 12 1 1 1 5 5 24 4 4 4 26 26 27 6 6 6 29 29 30 7 7 14 7 7 15 12 12 18 13 13 18 1 1 1 36 36 37 1 1 1 39 39 40 14 14 15 1 1 1 3 3 3 3 3 3 4 4 4 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 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 16 17 17 5 7 10 7 10 10 6 9 19 9 19 19 8 20 21 20 21 21 11 22 23 22 23 23 12 13 13 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 18 34 34 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 42 42 111.9178 113.2895 111.5418 112.9647 112.9607 107.3145 108.403 105.6049 109.2863 112.1499 111.1096 106.5085 111.508 106.9286 108.3458 114.8609 108.152 108.3685 107.6945 110.5684 106.8807 113.6977 109.2487 109.5216 109.4656 108.0445 106.6177 120.1563 121.5615 118.1458 111.6374 107.5719 111.1433 108.7268 110.4164 107.1699 110.8181 110.8297 111.6854 107.8842 107.6045 107.8589 112.0879 110.4773 111.2081 107.3892 107.8543 107.6306 121.07 119.6054 119.3215 120.9141 120.4513 118.6293 120.2781 119.5997 120.1218 120.3848 119.5315 120.0837 113.5037 109.6936 109.5784 108.1059 107.8241 107.9729 110.6435 112.9533 109.3907 108.1503 107.5111 108.0126 119.207 120.4045 120.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 2 10 3 22 -1 178.5086 -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 16 16 16 17 17 17 8 8 8 17 17 17 8 8 8 16 16 16 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 5 5 10 10 3 3 3 9 9 9 19 19 19 3 3 3 6 6 6 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 13 13 3 3 12 12 7 7 32 32 7 7 33 33 12 12 34 34 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 5 24 25 5 24 25 36 37 38 36 37 38 39 40 41 39 40 41 6 9 19 6 9 19 6 9 19 8 20 21 8 20 21 8 20 21 12 13 12 13 12 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-179.6704 0.0682 -0.2012 -179.9399 179.7039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:11,9,16,17,6,18,14,15,12,13,5,8,10,4,7,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.3,17.1/rA:42NN1CCCCC3CCC2CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s4;s2s3;s6;s7;s7;s12;s13;s1;s1;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817542 0.000000 3.874692 2.632210 0.000000 4.470397 3.433604 1.570992 0.000000 2.457339 3.420742 1.554823 2.592397 0.000000 4.659552 3.650576 2.575012 1.543901 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2.179688 6.234851 4.769006 6.241282 7.366102 7.529405 5.388392 6.795496 7.013193 6.183595 5.289920 8.720346 9.471416 8.729597 2.489919 5.007482 0.000000 6.117401 6.913887 4.767759 5.062359 5.405447 6.548633 3.450566 5.054221 5.135094 5.890749 7.245603 3.910195 2.173239 3.433794 1.095868 6.112643 7.451565 2.179294 4.526738 5.533406 6.459962 7.205887 6.786394 4.057886 5.302617 5.582472 5.976065 4.291286 7.438693 8.272859 6.849309 5.006290 2.477663 4.344840 0.000000 2.182091 7.718721 5.393953 5.561600 4.291878 5.759732 5.690877 2.802994 6.962111 6.660280 6.369060 6.653696 5.401175 7.270685 6.144811 1.120598 2.791570 7.047845 4.841490 4.670937 4.646003 6.622210 4.956589 2.926733 2.755563 7.287659 7.752475 7.160207 7.342711 6.697030 5.839624 7.162552 4.941483 8.146916 6.280827 0.000000 2.122384 7.345446 5.050966 5.646509 3.990692 6.218009 4.932629 2.681003 6.946252 6.290984 7.115848 5.613261 4.645964 5.998874 5.105090 1.104385 3.397330 5.771138 5.022553 3.994750 4.657661 6.972119 5.549163 2.297116 3.231769 7.473543 7.704074 6.909557 7.982118 7.622471 6.698762 6.170717 4.516618 6.774979 5.311097 1.801282 0.000000 2.121208 7.964763 5.966535 6.537129 4.592204 6.723437 6.206067 3.405279 7.990803 7.029120 7.590875 6.857320 6.168438 7.415932 6.784551 1.104757 2.667284 7.386633 6.024080 4.577395 4.891538 7.398066 5.831616 3.567911 3.849021 8.498841 8.647457 8.148121 8.581631 7.858633 7.246359 7.204906 5.997621 8.116760 7.063868 1.798364 1.786926 0.000000 2.132745 5.366913 4.239016 4.768342 2.771467 4.315860 5.299944 2.744855 6.275166 4.731416 5.402549 5.989678 5.953036 7.120364 7.090608 3.401909 1.103024 7.616855 4.833129 3.044388 2.171867 4.591563 3.295669 3.772209 3.045734 6.864752 6.551189 6.813230 6.387272 5.417002 5.569702 5.895269 5.842134 7.800238 7.752030 3.825489 4.231423 3.648108 0.000000 2.175345 6.557159 4.875241 4.947936 3.585632 4.457786 5.846825 2.796911 6.480149 5.732679 5.126138 6.816193 6.110997 7.847736 7.243973 2.800808 1.121246 8.044051 4.652456 4.159741 3.242816 5.076273 3.387797 3.735208 2.558012 6.830086 6.984291 7.038514 6.208981 5.097144 4.965197 6.973871 5.701469 8.674391 7.681593 2.685743 3.817949 3.133367 1.801217 0.000000 2.117979 7.017573 5.588748 6.107463 4.048083 5.794578 6.370028 3.417739 7.649910 6.297719 6.711117 7.039788 6.762453 7.963735 7.720686 2.645469 1.104338 8.279540 5.909258 4.152252 3.779348 6.238795 4.741210 4.205337 3.732503 8.177139 8.075513 8.084490 7.758087 6.709826 6.645629 7.082925 6.594068 8.633506 8.230678 3.079943 3.642036 2.388733 1.780242 1.800706 0.000000 7.101772 6.925174 5.504476 6.337190 6.129842 7.838169 3.952009 6.218636 6.312900 6.171642 8.836555 3.444231 3.445700 2.182616 2.182286 7.287767 8.474393 1.095547 6.169846 5.826946 7.193530 8.216714 8.079364 5.281603 6.818290 7.037044 6.825113 5.372732 8.978589 9.842315 8.687568 4.342612 4.335637 2.517338 2.516368 7.788031 6.410985 8.066997 8.593259 8.986775 9.145344 0.000000 0.4098106 0.3361010 0.2423822 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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11282 LenP2D= 36369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -732.173350918553 -732.277874302607 -0.104523384055 -732.455614895905 -0.177740593298 -731.708242516896 0.747372379009 -732.429056631280 -0.720814114384 -732.530778593798 -0.101721962518 -732.531151627093 -0.000373033295 -732.531250294075 -0.000098666982 -732.531263608083 -0.000013314008 -732.530984104735 0.000279503348 -732.530984499884 -0.000000395149 -732.530984269446 0.000000230438 -732.530984729144 -0.000000459699 -732.530984751028 -0.000000021883 -732.530984751640 -0.000000000612 -732.530984751889 -0.000000000249 -732.530984751889 0.000000000000 -732.530984752 17 7.292006059825e+02 -4.401325452147e+03 1.588850364115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94904878e-01 -9.00183410e-01 1.59105840e+00 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 7 7 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 1 1 1 1 1 1 0.002508669 -0.000128923 0.019820747 -0.016643029 0.049796184 -0.068964971 0.001432727 0.004659794 -0.001914192 0.002161206 -0.001864709 0.000917531 0.005554151 -0.003543301 -0.007747671 0.003319003 -0.002870481 -0.004747604 0.001778442 0.004843712 -0.002843848 -0.001634344 -0.008635879 -0.011762516 -0.004154171 0.002832216 0.004996345 0.014805934 -0.046637048 0.064236007 0.003326820 0.005003224 0.000816333 0.000021005 0.000279971 -0.006170682 0.004297329 0.000720490 0.005114855 -0.006511881 -0.003270273 -0.007401073 -0.000392075 -0.002802120 0.009399993 -0.002370390 -0.000663669 -0.016260458 -0.006226048 -0.003580596 -0.016241705 -0.008601117 -0.005354369 0.002879567 0.000333116 0.005452580 -0.006025866 0.000166206 0.000399246 0.004531315 -0.004147941 -0.003451143 0.000887759 -0.001648337 -0.000771264 0.000626936 0.000230513 0.003421228 0.003994515 0.005433303 0.001331661 -0.002582799 0.004484693 -0.000388336 0.003016419 0.001834394 0.002758119 0.004630903 0.000446090 0.002283857 -0.005636986 -0.003519323 -0.002180672 0.002158830 -0.002709450 0.003796723 0.002913892 0.004922362 0.002816464 -0.001428659 0.001615888 -0.005940389 0.004011574 0.001265693 0.002679851 -0.002936492 0.000591705 0.000485589 0.002572977 -0.002927834 -0.001096625 -0.002849921 -0.000393377 -0.001205025 0.004592038 0.002201084 0.002815965 0.010455219 -0.001818959 -0.000050416 0.000845124 0.002289162 -0.000746425 -0.000276446 0.000758490 0.001685919 -0.000181127 0.000765285 0.000886865 0.011318466 0.001437205 -0.001191729 -0.000287405 -0.004282201 -0.002576265 0.001523074 0.068964971 0.011520215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.542147118264 -732.542165370234 -0.000018251970 -732.542165375172 -0.000000004939 -732.542165417590 -0.000000042418 -732.542165442218 -0.000000024628 -732.542165447079 -0.000000004861 -732.542165447341 -0.000000000261 -732.542165447323 0.000000000017 -732.542165447 8 7.285211634745e+02 -4.366084629561e+03 1.571633222208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.008751 -13.993014 -9.961225 -9.941415 -9.928588 -9.923541 -9.919960 -9.913923 -9.913459 -9.912353 -9.912329 -9.912133 -9.911997 -9.909589 -9.907396 -9.897334 -9.887486 -9.882490 -0.839632 -0.834820 -0.792528 -0.760753 -0.711872 -0.682083 -0.681693 -0.659288 -0.639040 -0.637190 -0.581691 -0.574997 -0.557693 -0.540614 -0.524182 -0.509313 -0.477350 -0.443633 -0.435311 -0.429345 -0.418945 -0.412908 -0.405043 -0.396279 -0.392604 -0.385626 -0.380353 -0.372173 -0.363901 -0.347244 -0.345063 -0.336060 -0.331084 -0.325371 -0.324029 -0.322648 -0.321080 -0.315486 -0.309941 -0.306032 -0.300676 -0.295100 -0.285596 -0.283646 -0.275614 -0.273207 -0.232546 -0.227481 -0.163903 -0.047532 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15940 0.83091 0.83149 0.74130 0.96551 0.93839 1.10312 0.11760 0.10010 0.28935 1.16042 0.82962 0.94956 0.75677 0.83117 0.90505 0.97923 0.22151 0.20243 0.18241 1.17438 0.81374 0.72275 0.63306 0.88017 0.86203 0.84094 -0.06541 -0.04746 -0.07032 1.17437 0.81406 0.72056 0.62365 0.86844 0.86851 0.86095 0.00614 0.04648 0.10180 1.17431 0.81403 0.72272 0.67905 0.87914 0.87986 0.89212 0.16894 0.12067 0.15498 1.17428 0.81419 0.72018 0.64617 0.87035 0.89877 0.89099 0.11473 0.14020 0.13917 1.17441 0.81384 0.74944 0.44405 0.85749 0.80209 0.91405 -0.07736 0.13576 -0.21304 1.17433 0.81414 0.72800 0.65128 0.88908 0.85813 0.88177 0.15830 0.09747 0.13513 1.17421 0.81428 0.71901 0.74119 0.89854 0.89596 0.92304 0.18850 0.18752 0.23146 1.17467 0.81350 0.78404 0.39284 0.77644 0.83405 0.88756 0.25103 0.21632 0.16733 1.17425 0.81434 0.72271 0.70078 0.91283 0.90533 0.88543 0.22412 0.20851 0.17429 1.17438 0.81399 0.75124 0.57195 0.87634 0.80994 0.93085 0.06929 0.17225 0.21217 1.17436 0.81400 0.75010 0.54458 0.89098 0.81411 0.91591 0.15323 0.18169 0.15923 1.17441 0.81410 0.75459 0.53805 0.88606 0.79971 0.91897 0.13724 0.16964 0.04952 1.17441 0.81411 0.75326 0.54209 0.87326 0.80460 0.92845 0.04780 0.18997 0.13398 1.17431 0.81431 0.73442 0.68484 0.94472 0.85132 0.87567 0.23106 0.13919 0.16996 1.17429 0.81433 0.73343 0.69379 0.82313 0.92952 0.92322 0.12043 0.21438 0.19915 1.17442 0.81415 0.75500 0.54227 0.89004 0.80886 0.90469 0.14789 0.21160 -0.00723 0.51862 0.28402 0.51023 0.24458 0.51590 0.25171 0.51263 0.25139 0.51754 0.27148 0.51685 0.22972 0.51232 0.30539 0.51232 0.26525 0.50870 0.25497 0.51072 0.24526 0.51242 0.25990 0.51070 0.26880 0.51056 0.28370 0.51389 0.23119 0.51832 0.24550 0.51567 0.25521 0.51625 0.25621 0.50905 0.30612 0.51368 0.25554 0.51312 0.26336 0.51541 0.25239 0.50797 0.30756 0.51303 0.26285 0.51563 0.25303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H H -0.077160 -0.018163 0.256124 -0.084948 -0.485809 -0.409028 0.399290 -0.387628 -0.773712 -0.297785 -0.722570 -0.382392 -0.398177 -0.242294 -0.261931 -0.619805 -0.625680 -0.241684 0.197352 0.245188 0.232391 0.235978 0.210982 0.253421 0.182286 0.222429 0.236330 0.244018 0.227680 0.220502 0.205747 0.254924 0.236178 0.229126 0.227545 0.184831 0.230777 0.223526 0.232202 0.184479 0.224120 0.231340 0.00000 5.18498762e-01 -8.70910014e-01 1.48669957e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3179 -2.2136 3.7788 4.5734 -101.5873 -116.0600 -116.2865 4.7838 -0.5775 5.3503 9.7240 -4.7487 -4.9753 4.7838 -0.5775 5.3503 -50.3600 -20.1473 13.6659 -4.9258 -34.8632 -15.3069 -20.9292 -30.6222 26.1425 -3.1988 -3231.9282 -2664.6146 -1094.8306 67.0813 0.1550 -16.5368 20.9890 -16.3645 46.2061 -939.7651 -711.6798 -689.3862 -11.0765 -20.5451 37.2631 0 -732.5421654 9.087E-9 1.318E-5 7.2295537,-3.5305501,-3.6990036,3.556611,-0.4293854,3.9778456 C01 [X(C16H24N2)] 0.5184988 -0.87091 1.4866996 @ 0.000009492 0.000008664 0.000024277 0.000009497 -0.000032864 0.000030476 0.000025257 0.000022574 -0.000006496 0.000010704 -0.000008249 -0.000017020 -0.000010226 -0.000012316 -0.000014112 0.000003558 0.000011480 0.000024596 -0.000019196 0.000005412 0.000024007 0.000004194 -0.000036437 -0.000013776 0.000011755 -0.000002926 -0.000000462 -0.000026440 0.000039304 -0.000009473 -0.000015275 -0.000019099 -0.000014911 -0.000016068 -0.000008367 -0.000001761 0.000026789 0.000017526 -0.000017518 0.000014261 0.000013790 -0.000007859 -0.000017421 -0.000009612 0.000003048 -0.000005510 0.000020670 -0.000037224 -0.000042174 -0.000003074 -0.000008406 0.000003999 0.000003977 0.000023983 0.000007117 -0.000008699 0.000009202 -0.000003076 0.000000939 0.000000164 0.000003672 0.000010689 -0.000004851 0.000000773 -0.000003999 0.000003153 0.000005213 -0.000008905 0.000005060 -0.000006071 0.000002978 0.000002269 -0.000002434 0.000014109 -0.000004813 0.000016406 0.000004055 0.000012710 0.000003067 0.000000904 0.000008679 0.000002237 -0.000004228 0.000009401 0.000000451 0.000003992 0.000016051 0.000003518 -0.000001337 -0.000009100 0.000008362 -0.000011315 -0.000001367 -0.000002072 0.000005913 0.000004714 0.000009016 -0.000003897 0.000005876 -0.000008855 0.000008148 0.000009862 0.000007016 -0.000000392 0.000005277 -0.000001857 -0.000010746 -0.000004563 -0.000001068 -0.000005551 -0.000005246 -0.000003978 -0.000007892 -0.000010553 -0.000003060 0.000005983 -0.000016468 0.000004269 -0.000002685 -0.000009004 -0.000004176 -0.000000223 -0.000012011 -0.000001665 0.000001707 0.000004188 220.18459999999993 AuxInfo=1/0/N:11,9,16,17,6,18,14,15,12,13,5,8,10,4,7,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.3,17.1/rA:42NN1CCCCC3CCC2CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s4;s2s3;s6;s7;s7;s12;s13;s1;s1;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000200838 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:11,9,16,17,6,18,14,15,12,13,5,8,10,4,7,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.3,17.1/rA:42NN1CCCCC3CCC2CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s4;s2s3;s6;s7;s7;s12;s13;s1;s1;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3715.inp" -scrdir="/scratch/" chk=000200838-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200838 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 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000385 0.000057 0.114805 0.025471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.3880701657 228 528 228 67 67 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:11,9,16,17,6,18,14,15,12,13,5,8,10,4,7,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.3,17.1/rA:42NN1CCCCC3CCC2CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s4;s2s3;s6;s7;s7;s12;s13;s1;s1;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.890008 0.000000 3.937530 2.679958 0.000000 4.573068 3.493530 1.588124 0.000000 2.503242 3.447585 1.585223 2.645670 0.000000 4.748240 3.746633 2.607235 1.553916 3.069888 0.000000 4.440660 3.531713 1.554703 2.620229 2.546791 3.995090 0.000000 1.482441 4.942449 2.636546 3.167464 1.543208 3.611919 3.171134 0.000000 6.060497 3.722371 2.585980 1.547537 4.008150 2.563752 3.092412 4.616620 0.000000 4.948391 1.193519 1.486884 2.477603 2.447827 3.021290 2.480918 3.865255 2.976176 0.000000 5.805521 5.103291 4.001153 2.594539 4.497472 1.545032 5.209847 4.714308 3.079999 4.462262 0.000000 5.198598 3.546905 2.577853 3.875079 3.343160 5.139957 1.418574 4.172569 4.135987 2.838727 6.446910 0.000000 4.690052 4.871573 2.596290 3.043581 3.395024 4.532725 1.419142 3.393204 3.385843 3.782047 5.457260 2.434255 0.000000 6.039934 4.871103 3.884239 5.039774 4.556550 6.415157 2.464380 5.110586 5.139820 4.235782 7.632691 1.411910 2.816985 0.000000 5.608761 5.906749 3.896260 4.431153 4.595274 5.939064 2.463703 4.496753 4.556072 4.918557 6.816136 2.814375 1.412744 2.437456 0.000000 1.478065 7.239495 5.053126 5.538797 3.801840 5.833694 5.268751 2.453184 6.962345 6.227306 6.686805 6.047821 5.151866 6.642273 5.838406 0.000000 1.477450 6.138570 4.580295 5.013111 3.094177 4.712258 5.452127 2.472333 6.558067 5.352595 5.657887 6.238605 5.857550 7.241421 6.916596 2.443606 0.000000 6.227066 5.915585 4.409106 5.272989 5.081429 6.760446 2.856466 5.253636 5.323156 5.109640 7.799970 2.449892 2.451775 1.413032 1.412860 6.552638 7.549980 0.000000 4.252923 4.514284 2.180090 1.108948 2.877821 2.155911 2.812895 2.820706 2.169090 3.415627 2.799856 4.213661 2.730520 5.198159 4.087216 4.966178 4.829300 5.155639 0.000000 2.673577 3.530711 2.196640 3.578617 1.104952 4.096518 2.686058 2.153823 4.778814 2.706592 5.567121 3.012495 3.671587 4.135357 4.638720 3.940629 3.404244 4.837651 3.845007 0.000000 2.798198 3.341145 2.199057 2.923684 1.104344 2.765182 3.487967 2.190558 4.315196 2.582676 4.201177 4.221970 4.401336 5.517514 5.656698 4.227654 2.821210 6.135006 3.329270 1.774589 0.000000 5.345942 3.072235 2.852005 2.185997 3.397187 1.108324 4.313342 4.298944 2.831819 2.678508 2.181005 5.236219 5.109387 6.585974 6.485362 6.575604 5.204398 7.129544 3.076787 4.265680 2.902015 0.000000 3.901053 4.121941 2.801519 2.188343 2.640894 1.106723 4.236361 2.994468 3.517147 3.357053 2.161312 5.365865 4.777529 6.647438 6.181980 5.021696 3.675174 7.001777 2.491219 3.687456 2.134644 1.776175 0.000000 2.099375 5.328440 2.831584 3.437962 2.167278 4.263126 2.785881 1.104881 4.684914 4.191451 5.301878 3.758397 2.660562 4.450251 3.571167 2.544204 3.395014 4.379070 2.924299 2.505422 3.090641 4.989225 3.852131 0.000000 2.157883 5.289203 2.920508 2.843813 2.201914 3.072768 3.648438 1.122010 4.313398 4.198969 3.894569 4.860264 3.673527 5.827970 4.881692 2.854545 2.707051 5.844286 2.283853 3.095170 2.551221 3.958705 2.439844 1.792093 0.000000 6.655543 4.707900 3.548508 2.196930 4.830583 2.840616 4.053635 5.222197 1.103522 4.013072 2.757716 5.168662 4.077378 6.085375 5.188165 7.447964 7.074116 6.101647 2.483068 5.700771 5.064364 3.242133 3.842438 5.302499 4.706131 0.000000 6.621572 3.119542 2.908288 2.199053 4.351095 2.801708 3.561797 5.244979 1.106147 2.712788 3.401555 4.333555 4.167976 5.419894 5.287201 7.669986 6.999182 5.836719 3.096429 5.023784 4.488527 2.619221 3.816565 5.423906 5.036533 1.786346 0.000000 6.307256 4.056362 2.784204 2.207800 4.295080 3.532577 2.685518 4.836513 1.103431 3.274642 4.105899 3.607911 2.768591 4.386696 3.724472 7.099175 7.020440 4.443412 2.560218 4.904445 4.831258 3.827380 4.370383 4.655911 4.682962 1.780974 1.785987 0.000000 6.750731 5.207092 4.408377 2.933673 5.203154 2.211045 5.492141 5.557315 2.829755 4.690569 1.103998 6.663800 5.727364 7.805600 7.021577 7.640088 6.690655 7.969332 3.273694 6.225185 4.975835 2.521625 3.096143 6.033122 4.801123 2.262116 2.994137 3.863254 0.000000 6.146504 5.623078 4.790688 3.543796 5.047397 2.191717 6.120444 5.257389 4.115611 5.113405 1.105289 7.315268 6.449058 8.557687 7.829210 7.052930 5.730085 8.790746 3.771312 6.100294 4.535889 2.552039 2.449672 5.989451 4.418060 3.810491 4.285887 5.170303 1.780405 0.000000 5.646032 5.858624 4.287949 2.822876 4.695703 2.202461 5.304008 4.559018 3.379801 5.055574 1.107242 6.648592 5.271449 7.721232 6.571068 6.305882 5.607624 7.695851 2.576198 5.795081 4.568970 3.109603 2.566850 5.031748 3.588265 2.909407 3.989958 4.243570 1.787277 1.785774 0.000000 5.455222 2.866294 2.770524 4.193488 3.420932 5.232413 2.179540 4.554152 4.473264 2.472162 6.639177 1.096182 3.431293 2.170474 3.910462 6.482459 6.320214 3.437551 4.748136 2.934972 4.089574 5.109914 5.436788 4.365902 5.289631 5.565113 4.418136 4.120881 6.848077 7.411836 7.002548 0.000000 4.569161 5.314870 2.815457 2.720807 3.524891 4.126142 2.188309 3.208561 3.163637 4.167168 4.815282 3.435806 1.095162 3.911845 2.162837 4.917171 5.644045 3.433111 2.056262 4.070593 4.429152 4.890839 4.364386 2.555090 3.160631 3.609674 4.134873 2.732637 5.129896 5.815667 4.455343 4.349926 0.000000 6.809865 5.281834 4.749720 5.991294 5.346338 7.304821 3.450996 6.004562 6.037412 4.853161 8.574338 2.173058 3.912596 1.095662 3.433828 7.432950 7.982520 2.179688 6.234851 4.769005 6.241282 7.366101 7.529404 5.388391 6.795496 7.013193 6.183595 5.289921 8.720345 9.471416 8.729597 2.489919 5.007482 0.000000 6.117402 6.913887 4.767759 5.062359 5.405447 6.548633 3.450566 5.054220 5.135094 5.890749 7.245604 3.910195 2.173240 3.433794 1.095868 6.112643 7.451566 2.179294 4.526738 5.533406 6.459963 7.205887 6.786395 4.057886 5.302618 5.582472 5.976065 4.291286 7.438692 8.272860 6.849309 5.006290 2.477663 4.344840 0.000000 2.182091 7.718721 5.393953 5.561600 4.291878 5.759732 5.690877 2.802994 6.962110 6.660280 6.369060 6.653696 5.401175 7.270685 6.144811 1.120599 2.791569 7.047846 4.841489 4.670937 4.646003 6.622210 4.956589 2.926733 2.755563 7.287659 7.752475 7.160207 7.342710 6.697030 5.839624 7.162552 4.941483 8.146916 6.280827 0.000000 2.122384 7.345446 5.050966 5.646508 3.990692 6.218009 4.932628 2.681003 6.946251 6.290984 7.115848 5.613261 4.645964 5.998874 5.105090 1.104384 3.397329 5.771138 5.022552 3.994749 4.657660 6.972119 5.549163 2.297116 3.231769 7.473542 7.704074 6.909557 7.982117 7.622471 6.698761 6.170717 4.516618 6.774979 5.311097 1.801281 0.000000 2.121208 7.964763 5.966535 6.537129 4.592205 6.723437 6.206067 3.405280 7.990803 7.029121 7.590875 6.857320 6.168438 7.415932 6.784550 1.104758 2.667284 7.386633 6.024079 4.577395 4.891537 7.398066 5.831616 3.567911 3.849021 8.498841 8.647457 8.148121 8.581631 7.858634 7.246359 7.204906 5.997621 8.116760 7.063868 1.798365 1.786926 0.000000 2.132745 5.366912 4.239016 4.768342 2.771466 4.315859 5.299943 2.744855 6.275165 4.731416 5.402548 5.989677 5.953035 7.120364 7.090607 3.401910 1.103024 7.616855 4.833128 3.044388 2.171866 4.591563 3.295669 3.772209 3.045734 6.864751 6.551189 6.813229 6.387271 5.417002 5.569702 5.895269 5.842134 7.800238 7.752030 3.825489 4.231423 3.648108 0.000000 2.175345 6.557159 4.875241 4.947937 3.585632 4.457787 5.846825 2.796912 6.480149 5.732679 5.126138 6.816194 6.110997 7.847736 7.243973 2.800808 1.121246 8.044052 4.652456 4.159741 3.242816 5.076273 3.387798 3.735209 2.558012 6.830086 6.984291 7.038515 6.208981 5.097145 4.965197 6.973871 5.701469 8.674391 7.681594 2.685744 3.817949 3.133368 1.801217 0.000000 2.117979 7.017573 5.588748 6.107463 4.048083 5.794578 6.370028 3.417740 7.649910 6.297719 6.711117 7.039787 6.762453 7.963735 7.720685 2.645469 1.104338 8.279540 5.909258 4.152252 3.779347 6.238795 4.741211 4.205337 3.732503 8.177139 8.075513 8.084490 7.758086 6.709827 6.645629 7.082925 6.594068 8.633506 8.230678 3.079943 3.642036 2.388733 1.780243 1.800707 0.000000 7.101772 6.925174 5.504477 6.337190 6.129842 7.838169 3.952010 6.218636 6.312900 6.171642 8.836555 3.444231 3.445701 2.182616 2.182286 7.287767 8.474393 1.095546 6.169847 5.826946 7.193530 8.216715 8.079365 5.281603 6.818290 7.037045 6.825113 5.372733 8.978589 9.842316 8.687569 4.342612 4.335637 2.517338 2.516369 7.788032 6.410985 8.066997 8.593258 8.986775 9.145344 0.000000 C16H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:11,9,16,17,6,18,14,15,12,13,5,8,10,4,7,3,2,1/E:(3,4)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.2,15.3,17.1/rA:42NN1CCCCC3CCC2CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5;s4;s2s3;s6;s7;s7;s12;s13;s1;s1;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098106 0.3361010 0.2423822 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= 12246 NPrTT= 61176 LenC2= 11282 LenP2D= 36369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -732.199579988832 -732.288108607836 -0.088528619005 -732.433059804265 -0.144951196428 -731.616438216210 0.816621588055 -732.439771589539 -0.823333373329 -732.541613054041 -0.101841464502 -732.541862382177 -0.000249328136 -732.542131719251 -0.000269337074 -732.542170395465 -0.000038676214 -732.542092105244 0.000078290222 -732.542092102799 0.000000002445 -732.542092239436 -0.000000136638 -732.542092557576 -0.000000318140 -732.542092589245 -0.000000031669 -732.542092591357 -0.000000002112 -732.542092591490 -0.000000000133 -732.542092591517 -0.000000000027 -732.542092592 17 7.285215113633e+02 -4.366084882538e+03 1.571633208418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791227. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 2.48D+02 5.55D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 5.59D+01 1.99D+00. 126 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 2.71D-01 5.42D-02. 126 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.23D-04 1.20D-03. 57 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.46D-08 2.14D-05. 3 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 9.95D-13 7.49D-08. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 6.04D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 566 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.219 -20.425 172.917 3.628 12.587 169.589 300.976 -44.445 270.501 15.388 42.542 342.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3653.400S Sat Nov 4 17:44:37 2017 -14.00875 -13.99300 -9.96122 -9.94141 -9.92859 -9.92354 -9.91995 -9.91393 -9.91346 -9.91235 -9.91233 -9.91213 -9.91200 -9.90960 -9.90740 -9.89733 -9.88748 -9.88248 -0.83963 -0.83482 -0.79253 -0.76075 -0.71187 -0.68209 -0.68170 -0.65929 -0.63904 -0.63719 -0.58169 -0.57500 -0.55770 -0.54062 -0.52418 -0.50931 -0.47735 -0.44363 -0.43531 -0.42934 -0.41894 -0.41291 -0.40504 -0.39628 -0.39260 -0.38562 -0.38036 -0.37217 -0.36390 -0.34724 -0.34506 -0.33606 -0.33109 -0.32537 -0.32403 -0.32265 -0.32108 -0.31549 -0.30994 -0.30603 -0.30068 -0.29510 -0.28559 -0.28365 -0.27561 -0.27321 -0.23255 -0.22749 -0.16390 -0.04754 -0.04519 -0.01040 -0.00413 0.06040 0.06467 0.07425 0.08074 0.08876 0.09650 0.10036 0.10563 0.11060 0.11309 0.12038 0.12415 0.12887 0.13455 0.13765 0.14012 0.14192 0.14982 0.15399 0.15866 0.16380 0.17005 0.17329 0.17944 0.18338 0.18422 0.19032 0.19322 0.19608 0.20569 0.20984 0.21454 0.21973 0.22413 0.23013 0.23855 0.24358 0.24556 0.25233 0.26233 0.26633 0.26771 0.27777 0.28283 0.29296 0.30501 0.30867 0.31337 0.32574 0.33343 0.33770 0.34177 0.34679 0.35207 0.35505 0.35755 0.37081 0.37234 0.37916 0.38336 0.38808 0.39665 0.40371 0.41029 0.41750 0.42665 0.44034 0.44838 0.45157 0.45507 0.46177 0.47758 0.48986 0.49489 0.50351 0.50973 0.52235 0.53029 0.54635 0.54872 0.58733 0.59762 0.60560 0.61749 0.62611 0.63983 0.65518 0.66504 0.67537 0.69655 0.71435 0.72095 0.73990 0.77618 0.81412 0.83026 0.84516 0.85347 0.89433 0.90211 0.90782 0.91513 0.92714 0.93817 0.96340 0.97760 0.98537 1.00251 1.01952 1.03723 1.04439 1.05172 1.06590 1.06823 1.07643 1.08282 1.08838 1.09743 1.12523 1.13172 1.15380 1.16232 1.17321 1.17684 1.18814 1.21351 1.23384 1.25921 1.28382 1.31709 1.32318 1.32987 1.34566 1.37615 1.40384 1.43987 1.47484 1.51124 1.56525 22.33218 22.49641 22.52928 22.55034 22.56530 22.58840 22.59276 22.61059 22.62138 22.64249 22.66851 22.68035 22.68527 22.69416 22.73612 22.78405 31.51169 31.53861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H H -0.077154 -0.018206 0.255678 -0.084580 -0.485482 -0.409066 0.399339 -0.387685 -0.773657 -0.297646 -0.722639 -0.382408 -0.398222 -0.242281 -0.261878 -0.619824 -0.625682 -0.241715 0.197263 0.245154 0.232335 0.235959 0.210969 0.253423 0.182269 0.222415 0.236292 0.243989 0.227697 0.220508 0.205766 0.254955 0.236197 0.229127 0.227515 0.184828 0.230777 0.223528 0.232201 0.184465 0.224119 0.231359 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 N N C C C C C C C C C C C C C C C C -0.077154 -0.018206 0.255678 0.112683 -0.007993 0.037862 0.399339 0.048007 -0.070962 -0.297646 -0.068669 -0.127453 -0.162025 -0.013154 -0.034363 0.019309 0.015103 -0.010356 0.00000 -5.47139798e-01 -8.05284323e-01 -1.51318377e+00 1.93219467e+02 -2.04249951e+01 1.72917032e+02 3.62758593e+00 1.25870766e+01 1.69589254e+02 -17.4466 -9.8168 -0.0005 0.0004 0.0006 6.6304 24.3192 33.2757 45.6651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6925 33.2244 45.5539 62.8957 75.1791 88.6582 106.3801 116.7912 133.4132 144.0426 193.1688 195.3674 211.5448 228.3276 242.1616 247.5944 256.5020 276.3752 303.6106 326.2532 341.1242 364.2362 403.5606 407.6366 413.4379 446.5019 455.8349 477.5433 522.2596 616.8725 625.0804 640.6228 687.7432 707.0849 763.2354 773.1768 781.1032 818.2465 831.2066 856.5410 899.8977 921.0660 948.2622 975.5117 977.1155 982.1378 991.2041 997.7388 1017.8206 1026.0773 1031.0409 1032.9377 1045.4156 1069.1628 1071.2628 1085.4185 1092.2782 1124.8175 1137.3599 1150.1600 1155.8193 1168.5281 1175.4605 1198.7123 1212.0321 1253.3803 1264.5852 1270.3977 1284.6574 1309.0377 1311.7802 1322.7680 1328.8776 1348.3566 1376.0151 1379.4863 1386.7749 1398.3471 1419.2974 1435.0064 1442.4385 1461.6224 1462.7829 1467.7884 1472.3637 1473.0838 1477.3944 1481.0845 1481.4786 1484.2249 1485.6356 1489.6358 1496.2865 1590.0905 1610.9023 2176.5092 2827.6454 2840.8663 2858.6132 2975.6667 2976.9126 2983.9170 2987.5946 3012.7906 3020.6859 3029.9308 3033.7967 3035.2288 3067.5300 3072.8665 3079.3652 3079.8273 3082.4098 3086.6425 3091.8356 3123.6487 3128.8275 3140.9503 3149.1722 3165.3095 3.2957 2.8598 3.2895 2.8159 3.6991 2.4068 4.0677 2.5975 5.9429 3.0891 1.4690 1.5902 2.1609 1.3194 1.5790 1.2809 2.6004 2.8176 2.6246 2.3702 2.7202 3.2981 2.8596 3.3364 2.8782 3.3470 3.1817 3.6322 3.6754 6.1859 4.2694 4.5063 3.7468 1.6813 1.4848 1.9883 1.2539 4.0155 1.9303 1.2521 2.1615 1.4920 1.7382 1.8232 1.7486 1.3791 5.7537 1.3254 2.5561 2.2866 2.0719 1.8457 2.5773 2.4594 2.1284 1.6594 1.3619 1.7105 2.0100 2.1691 2.0380 1.9788 1.0572 1.2694 2.2243 1.8611 1.8907 1.2614 1.3435 1.1740 1.4323 1.2920 1.3290 1.4449 3.0116 1.7642 1.2152 1.2027 1.1421 2.2459 1.1666 1.0563 1.0616 1.0669 1.0468 1.0797 1.0513 1.0523 1.0665 1.9480 1.0827 1.0823 1.0459 5.9829 5.9907 12.6645 1.0695 1.0576 1.0581 1.0390 1.0636 1.0707 1.0424 1.0601 1.0719 1.0717 1.0997 1.0851 1.0988 1.1026 1.0989 1.1007 1.0994 1.1006 1.0985 1.0845 1.0875 1.0917 1.0959 1.1015 0.0011 0.0019 0.0040 0.0066 0.0123 0.0111 0.0271 0.0209 0.0623 0.0378 0.0323 0.0358 0.0570 0.0405 0.0546 0.0463 0.1008 0.1268 0.1425 0.1486 0.1865 0.2578 0.2744 0.3266 0.2899 0.3931 0.3895 0.4880 0.5906 1.3869 0.9828 1.0896 1.0441 0.4953 0.5096 0.7003 0.4507 1.5840 0.7858 0.5412 1.0313 0.7457 0.9209 1.0223 0.9837 0.7838 3.3306 0.7774 1.5602 1.4184 1.2977 1.1603 1.6596 1.6564 1.4391 1.1519 0.9573 1.2751 1.5320 1.6906 1.6041 1.5920 0.8606 1.0747 1.9252 1.7226 1.7814 1.1994 1.3063 1.1853 1.4521 1.3320 1.3828 1.5477 3.3596 1.9780 1.3769 1.3856 1.3555 2.7249 1.4301 1.3295 1.3384 1.3543 1.3370 1.3804 1.3520 1.3601 1.3791 2.5284 1.4080 1.4150 1.3797 8.9127 9.1594 35.3476 5.0383 5.0288 5.0943 5.4203 5.5533 5.6166 5.4819 5.6693 5.7625 5.7968 5.9633 5.8899 6.0915 6.1344 6.1393 6.1516 6.1543 6.1781 6.1873 6.2348 6.2724 6.3454 6.4032 6.5023 0.3799 0.4134 0.0784 0.0939 0.6427 0.0666 0.5167 0.6305 4.2176 1.0335 0.6444 1.2583 1.0904 0.8666 0.3538 1.2877 0.1798 0.1411 1.0532 0.2081 8.3425 1.3716 0.0896 0.6039 1.2213 0.1172 0.9338 0.3586 5.6354 1.5539 15.5463 1.1596 1.7860 60.2659 9.9864 27.9645 9.7732 14.7951 0.9731 0.1399 1.4825 0.9468 6.0118 9.0356 0.9873 1.6543 1.6907 0.2825 9.6600 24.0172 8.3171 21.6556 17.0614 23.0651 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