Gaussian 09 GINC-KIMIK2031 CBGUSER 000247629 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24331.inp" -scrdir="/scratch/" chk=000247629.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 000247629 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 10 8 11 12 4 5 21 22 6 23 24 7 25 26 8 27 28 29 30 31 32 13 17 14 18 15 19 16 20 14 33 34 16 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4726 1.4123 1.4123 1.4726 1.4123 1.4123 1.535 1.5322 1.1078 1.1078 1.5322 1.1078 1.1078 1.5396 1.1082 1.1082 1.5396 1.1082 1.1082 1.1139 1.1139 1.1139 1.1139 1.3931 1.479 1.3931 1.479 1.3931 1.479 1.3931 1.479 1.4272 1.0695 1.0695 1.4272 1.0695 1.0695 1.1008 1.0988 1.0998 1.0988 1.1008 1.0998 1.0998 1.1008 1.0988 1.0998 1.0988 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 9 8 8 11 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 1 1 1 5 5 29 2 2 2 6 6 31 1 1 13 1 1 14 2 2 15 2 2 16 9 9 14 10 10 13 11 11 16 12 12 15 9 9 9 37 37 38 10 10 10 40 40 41 11 11 11 43 43 44 12 12 12 46 46 47 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 10 11 12 12 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 17 17 14 18 18 15 19 19 16 20 20 14 33 33 13 34 34 16 35 35 15 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 125.6197 125.6203 108.5923 125.6201 125.62 108.5923 111.2136 109.7893 109.7901 110.0609 110.0609 105.7837 111.2137 109.7894 109.79 110.0605 110.0611 105.7838 111.0481 110.4372 110.4375 109.7949 109.7965 105.166 111.0481 110.4376 110.4371 109.7959 109.7955 105.1662 111.1118 109.2145 109.2146 110.3858 110.3881 106.403 111.1118 109.2145 109.2145 110.3874 110.3866 106.403 107.5759 123.059 129.3557 107.576 123.0611 129.3534 107.5759 123.0599 129.3548 107.576 123.0602 129.3545 108.1202 126.4812 125.3984 108.1202 126.481 125.3985 108.1203 126.4811 125.3984 108.1202 126.4811 125.3985 110.7313 112.2142 111.7644 107.0158 106.8831 107.962 112.2262 110.7306 111.7532 107.0138 107.9622 106.8847 111.7599 110.731 112.219 106.8837 107.9622 107.0151 111.7579 112.2211 110.7309 107.9621 106.8841 107.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 17 17 1 1 1 13 13 13 1 1 18 18 1 1 1 14 14 14 2 2 19 19 2 2 2 15 15 15 2 2 20 20 2 2 2 16 16 16 9 9 33 33 11 11 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 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 7 8 8 8 8 8 8 8 8 8 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 14 14 14 14 16 16 16 16 5 29 30 5 29 30 13 17 13 17 14 18 14 18 6 31 32 6 31 32 15 19 15 19 16 20 16 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 33 14 33 37 38 39 37 38 39 13 34 13 34 40 41 42 40 41 42 16 35 16 35 43 44 45 43 44 45 15 36 15 36 46 47 48 46 47 48 10 34 10 34 12 36 12 36 87.377 -34.6282 -150.6148 -87.3742 150.6206 34.634 -176.7252 4.2895 -1.2252 179.7896 176.7241 -4.3017 1.2241 -179.8017 87.3767 -150.6161 -34.6296 -87.374 34.6332 150.6197 -176.7252 4.2947 -1.2257 179.7943 176.7233 -4.2972 1.2237 -179.7968 179.9907 -57.9566 57.9367 -57.9562 64.0966 179.9898 57.937 179.9897 -64.117 179.992 57.9432 -57.9569 58.0965 -63.9522 -179.8524 -58.1115 179.8397 63.9395 -179.9946 -57.9443 57.956 58.1101 -179.8396 -63.9393 -58.098 63.9522 179.8526 179.9924 -58.6861 58.6692 -57.5857 63.7357 -178.9089 57.5691 178.8905 -63.7541 179.992 58.6695 -58.6859 57.569 -63.7535 178.8911 -57.586 -178.9085 63.7361 0.7533 -179.0907 179.6534 -0.1905 -175.4379 -55.9295 65.5185 5.8131 125.3215 -113.2304 -0.7506 179.0911 -179.6388 0.2029 55.6417 175.155 -65.8071 -125.623 -6.1096 112.9282 0.7545 -179.0907 179.649 -0.1962 65.6309 -175.3279 -55.8175 -113.1115 5.9296 125.44 -0.7494 179.091 -179.6433 0.1971 -65.6863 55.7621 175.2734 113.0554 -125.4961 -5.9848 -0.0017 -179.8455 179.8444 0.0006 -0.0032 -179.8458 179.8442 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 12474 LenP2D= 38236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.01D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00242 0.00242 0.00303 0.00340 0.00340 0.00731 0.00731 0.01044 0.01044 0.01044 0.01205 0.01211 0.01460 0.01461 0.01493 0.01510 0.01654 0.01899 0.01905 0.01954 0.01974 0.02034 0.02162 0.03458 0.03458 0.03495 0.03495 0.03853 0.03993 0.03994 0.04686 0.04782 0.04788 0.04833 0.05342 0.05363 0.07050 0.07051 0.07051 0.07074 0.07506 0.07506 0.07507 0.07510 0.08255 0.08257 0.08375 0.08401 0.09180 0.09531 0.11972 0.12153 0.12155 0.12239 0.12239 0.12927 0.12928 0.15970 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16075 0.16286 0.21764 0.21894 0.21901 0.21968 0.21999 0.22821 0.22821 0.23241 0.24747 0.24773 0.24873 0.24874 0.24990 0.24990 0.24990 0.25986 0.28549 0.28556 0.29100 0.29220 0.31282 0.32192 0.32193 0.32193 0.32194 0.32794 0.32794 0.32794 0.32806 0.32837 0.32837 0.32837 0.33151 0.33592 0.33592 0.33592 0.33686 0.33707 0.33707 0.33708 0.33764 0.33817 0.33818 0.33819 0.34201 0.34683 0.34684 0.34684 0.34718 0.35429 0.36421 0.37299 0.37299 0.37299 0.38037 0.38130 0.38536 0.40762 0.40762 0.42567 0.42905 0.44890 0.44891 0.46596 0.47685 RFO step: Lambda=-4.20934795D-08. 1 2 0.00030194 0.00000008 0.00000016 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.77873 2.66321 2.66322 2.77873 2.66321 2.66322 2.92010 2.91834 2.09808 2.09812 2.91834 2.09812 2.09809 2.92608 2.09359 2.09356 2.92608 2.09360 2.09355 2.09009 2.09016 2.09009 2.09016 2.64724 2.84261 2.64726 2.84261 2.64726 2.84261 2.64724 2.84261 2.72163 2.05857 2.05858 2.72163 2.05858 2.05857 2.08385 2.09428 2.09525 2.09428 2.08386 2.09523 2.09523 2.08386 2.09428 2.09526 2.09428 2.08385 2.18389 2.18421 1.91223 2.18422 2.18388 1.91223 1.97124 1.90563 1.90566 1.91156 1.91161 1.85447 1.97125 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-0.00008 -0.00011 -0.00052 -0.00054 -0.00056 -0.00064 -0.00020 -0.00057 -0.00013 0.00037 0.00038 0.00040 0.00030 0.00031 0.00033 0.00017 0.00006 0.00028 0.00016 -0.00028 -0.00026 -0.00026 -0.00041 -0.00038 -0.00039 0.00030 0.00008 0.00004 -0.00018 0.00021 0.00018 0.00017 0.00050 0.00048 0.00046 0.00085 0.00040 0.00031 -0.00014 -0.00030 -0.00007 -0.00018 0.00005 2.77873 2.66323 2.66323 2.77873 2.66323 2.66323 2.92008 2.91830 2.09810 2.09813 2.91830 2.09813 2.09811 2.92602 2.09360 2.09357 2.92602 2.09361 2.09356 2.09008 2.09015 2.09008 2.09015 2.64720 2.84263 2.64722 2.84263 2.64722 2.84263 2.64720 2.84263 2.72171 2.05859 2.05860 2.72171 2.05860 2.05859 2.08385 2.09429 2.09526 2.09430 2.08386 2.09524 2.09524 2.08386 2.09430 2.09526 2.09429 2.08385 2.18390 2.18422 1.91223 2.18423 2.18389 1.91223 1.97117 1.90562 1.90565 1.91160 1.91165 1.85448 1.97118 1.90568 1.90559 1.91165 1.91160 1.85447 1.96061 1.91691 1.91684 1.90442 1.90444 1.85769 1.96060 1.91691 1.91685 1.90442 1.90445 1.85769 1.97929 1.89682 1.89713 1.91073 1.91088 1.86552 1.97929 1.89681 1.89714 1.91070 1.91090 1.86552 1.87256 2.14216 2.26823 1.87253 2.14232 2.26809 1.87253 2.14233 2.26808 1.87256 2.14215 2.26824 1.88369 2.18390 2.21556 1.88373 2.18387 2.21557 1.88373 2.18386 2.21557 1.88369 2.18390 2.21556 1.90428 1.97109 1.96610 1.87356 1.87132 1.87271 1.97126 1.90422 1.96605 1.87349 1.87269 1.87133 1.96606 1.90422 1.97126 1.87133 1.87269 1.87349 1.96610 1.97109 1.90428 1.87271 1.87131 1.87356 1.52875 -0.60048 -2.62479 -1.52353 2.63043 0.60612 -3.07147 0.09131 -0.00736 -3.12776 3.07171 -0.09136 0.00762 3.12773 1.52350 -2.63049 -0.60617 -1.52880 0.60040 2.62471 -3.07164 0.09135 -0.00753 -3.12772 3.07155 -0.09130 0.00742 3.12775 -3.14140 -1.01007 1.01058 -1.01018 1.12115 -3.14138 1.01047 -3.14138 -1.12073 -3.13955 1.02070 -1.01663 1.01578 -1.10716 3.13869 -1.01161 -3.13455 1.11130 3.14034 -1.01993 1.01741 1.01236 3.13528 -1.11057 -1.01503 1.10790 -3.13795 -3.13943 -1.01797 1.02179 -1.00938 1.11208 -3.13135 1.01378 3.13524 -1.10819 3.13965 1.01821 -1.02154 1.00961 -1.11183 3.13161 -1.01355 -3.13499 1.10844 0.00421 -3.12984 3.12254 -0.01150 -3.12030 -1.03832 1.08687 0.04769 2.12968 -2.02833 -0.00487 3.12968 -3.12290 0.01165 1.03990 3.12187 -1.08534 -2.12845 -0.04648 2.02950 0.00466 -3.12974 3.12278 -0.01163 1.08533 -3.12187 -1.03991 -2.02960 0.04637 2.12834 -0.00440 3.12979 -3.12266 0.01153 -1.08691 1.03827 3.12026 2.02819 -2.12981 -0.04782 0.00042 -3.13397 3.13429 -0.00010 -0.00017 -3.13418 3.13407 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001749 0.000302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.847080e-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 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 7 9 10 8 11 12 4 5 21 22 6 23 24 7 25 26 8 27 28 29 30 31 32 13 17 14 18 15 19 16 20 14 33 34 16 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4704 1.4093 1.4093 1.4704 1.4093 1.4093 1.5452 1.5443 1.1103 1.1103 1.5443 1.1103 1.1103 1.5484 1.1079 1.1079 1.5484 1.1079 1.1079 1.106 1.1061 1.106 1.1061 1.4009 1.5042 1.4009 1.5042 1.4009 1.5042 1.4009 1.5042 1.4402 1.0894 1.0894 1.4402 1.0894 1.0894 1.1027 1.1082 1.1088 1.1082 1.1027 1.1087 1.1087 1.1027 1.1082 1.1088 1.1082 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 7 7 9 8 8 11 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 1 1 1 5 5 29 2 2 2 6 6 31 1 1 13 1 1 14 2 2 15 2 2 16 9 9 14 10 10 13 11 11 16 12 12 15 9 9 9 37 37 38 10 10 10 40 40 41 11 11 11 43 43 44 12 12 12 46 46 47 1 1 1 2 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 10 10 11 12 12 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 17 17 14 18 18 15 19 19 16 20 20 14 33 33 13 34 34 16 35 35 15 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 125.1277 125.1463 109.5625 125.1469 125.1271 109.5625 112.9438 109.1845 109.1863 109.5245 109.5273 106.2531 112.9442 109.1881 109.1826 109.5273 109.5243 106.2531 112.334 109.8334 109.8292 109.114 109.1156 106.4361 112.3335 109.8332 109.8296 109.1137 109.1161 106.4362 113.4073 108.68 108.6995 109.4741 109.4833 106.8861 113.4075 108.6803 108.6993 109.4729 109.4844 106.886 107.2897 122.7395 129.9568 107.2882 122.7495 129.9485 107.2882 122.7499 129.9481 107.2898 122.7392 129.9572 107.9279 125.1158 126.9549 107.9298 125.1136 126.9551 107.9298 125.1135 126.9552 107.9278 125.116 126.9548 109.1081 112.938 112.6471 107.346 107.217 107.2993 112.946 109.105 112.6463 107.342 107.2977 107.2181 112.6459 109.1048 112.9466 107.2181 107.2977 107.3419 112.6474 112.9375 109.1083 107.2992 107.217 107.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 17 17 1 1 1 13 13 13 1 1 18 18 1 1 1 14 14 14 2 2 19 19 2 2 2 15 15 15 2 2 20 20 2 2 2 16 16 16 9 9 33 33 11 11 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 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 7 8 8 8 8 8 8 8 8 8 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 14 14 14 14 16 16 16 5 29 30 5 29 30 13 17 13 17 14 18 14 18 6 31 32 6 31 32 15 19 15 19 16 20 16 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 33 14 33 37 38 39 37 38 39 13 34 13 34 40 41 42 40 41 42 16 35 16 35 43 44 45 43 44 45 15 36 15 36 46 47 48 46 47 48 10 34 10 34 12 36 12 87.5808 -34.4135 -150.399 -87.2805 150.7252 34.7397 -175.9833 5.2519 -0.441 -179.2058 175.9667 -5.2608 0.4255 179.198 87.276 -150.731 -34.7455 -87.5853 34.4077 150.3932 -175.9732 5.2585 -0.4321 -179.2003 175.979 -5.2528 0.4367 179.205 -179.99 -57.8734 57.9013 -57.8799 64.2367 -179.9886 57.895 -179.9884 -64.2137 -179.8791 58.4861 -58.2453 58.2018 -63.433 179.8356 -57.9557 -179.5905 63.6781 179.924 -58.442 58.2896 57.9981 179.632 -63.6364 -58.1592 63.4747 -179.7937 -179.8748 -58.3239 58.5426 -57.8303 63.7205 -179.413 58.085 179.6359 -63.4976 179.8861 58.3357 -58.5306 57.8424 -63.708 179.4257 -58.0731 -179.6235 63.5102 0.2825 -179.3156 178.9271 -0.671 -178.7764 -59.4864 62.2789 2.7622 122.0523 -116.1824 -0.2427 179.3285 -178.896 0.6752 59.5603 178.8483 -62.2082 -121.9686 -2.6806 116.2629 0.2574 -179.3242 178.906 -0.6756 62.2014 -178.8554 -59.5674 -116.2644 2.6788 121.9668 -0.2692 179.3193 -178.9175 0.6709 -62.2873 59.4778 178.7677 116.1783 -122.0566 -2.7666 -0.0249 -179.586 179.5636 0.0025 0.0074 -179.5713 179.5791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.797884 0.000000 3.837575 5.015232 0.000000 5.015234 3.837573 1.535025 0.000000 2.484384 6.332835 1.532209 2.531023 0.000000 6.332836 2.484383 2.531022 1.532207 3.892450 0.000000 1.472615 7.547482 2.532278 3.898388 1.539584 5.063296 0.000000 7.547482 1.472614 3.898386 2.532276 5.063295 1.539583 6.392448 0.000000 1.412324 9.569486 4.735692 5.798101 3.369086 7.147864 2.566286 8.289321 0.000000 1.412319 9.569242 4.735590 5.798083 3.369066 7.147717 2.566289 8.289202 2.293735 0.000000 9.569531 1.412322 5.798168 4.735695 7.147923 3.369086 8.289371 2.566289 10.221440 10.475344 0.000000 9.569193 1.412321 5.798007 4.735580 7.147653 3.369061 8.289147 2.566287 10.475259 10.220744 2.293736 0.000000 2.263540 10.701779 5.900119 6.878663 4.436403 8.297197 3.689279 9.368585 1.393093 2.283491 11.428371 11.570255 0.000000 2.263538 10.701634 5.900062 6.878643 4.436386 8.297109 3.689281 9.368508 2.283488 1.393095 11.570531 11.427734 1.427198 0.000000 10.701806 2.263539 6.878698 5.900120 8.297229 4.436404 9.368614 3.689280 11.428358 11.570319 1.393093 2.283489 12.643844 12.723917 0.000000 10.701599 2.263540 6.878594 5.900051 8.297067 4.436377 9.368469 3.689279 11.570462 11.427741 2.283489 1.393094 12.723865 12.643348 1.427197 0.000000 2.541857 9.385466 4.813595 5.818095 3.705875 7.048831 3.078423 8.173042 1.479003 3.711167 9.846065 10.417453 2.596397 3.734949 11.083873 11.404211 0.000000 2.541879 9.385100 4.813516 5.818244 3.705992 7.048671 3.078485 8.172974 3.711182 1.479005 10.417301 9.845189 3.734943 2.596376 11.403741 11.082956 5.050873 0.000000 9.385641 2.541866 5.818323 4.813662 7.049032 3.705940 8.173236 3.078450 9.846189 10.417657 1.479004 3.711174 11.083999 11.404392 2.596389 3.734946 9.283672 10.568341 0.000000 9.384919 2.541869 5.818007 4.813441 7.048463 3.705921 8.172775 3.078456 10.417095 9.845064 3.711176 1.479004 11.403564 11.082834 3.734945 2.596386 10.568020 9.282438 5.050873 0.000000 4.132327 5.139114 1.107770 2.175977 2.176983 2.760548 2.764763 4.191892 4.840658 5.242441 5.671729 6.018298 6.135774 6.337855 6.750343 6.934526 4.615397 5.497628 5.514061 6.271098 0.000000 4.132329 5.138853 1.107769 2.175987 2.176981 2.760406 2.764882 4.191747 5.242557 4.840461 6.018121 5.671299 6.337861 6.135615 6.934263 6.749899 5.497824 4.615131 6.271063 5.513562 1.766889 0.000000 5.139061 4.132393 2.175978 1.107770 2.760553 2.176976 4.191826 2.764864 5.671586 6.018349 4.840689 5.242513 6.750253 6.934551 6.135804 6.337903 5.513706 6.271332 4.615448 5.497678 2.538800 3.093187 0.000000 5.138910 4.132256 2.175985 1.107768 2.760403 2.176983 4.191817 2.764776 6.018080 5.671452 5.242477 4.840422 6.934256 6.750006 6.337803 6.135574 6.270838 5.513928 5.497766 4.615070 3.093185 2.538957 1.766889 0.000000 2.723648 6.522285 2.182089 2.769906 1.108178 4.195672 2.180357 5.189775 3.143956 3.731263 7.225215 7.499118 4.230182 4.517385 8.473613 8.620400 3.207217 4.379399 6.922946 7.537139 2.549157 3.099717 2.536101 3.088797 0.000000 2.723543 6.522170 2.182090 2.770018 1.108174 4.195650 2.180375 5.189771 3.731113 3.143840 7.499272 7.224733 4.517217 4.230009 8.620369 8.473214 4.379107 3.207388 7.537669 6.922110 3.099718 2.549074 3.089218 2.536061 1.760303 0.000000 6.522135 2.723531 2.769918 2.182090 4.195586 1.108175 5.189723 2.180366 7.499185 7.224764 3.731102 3.143821 8.620314 8.473228 4.517204 4.229983 7.537455 6.922280 4.379167 3.207283 3.089053 2.535956 3.099714 2.549162 4.744634 4.405945 0.000000 6.522322 2.723657 2.770003 2.182083 4.195736 1.108175 5.189824 2.180362 7.225188 7.499208 3.143967 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AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.934550 0.000000 3.887409 5.098539 0.000000 5.098530 3.887406 1.545250 0.000000 2.523651 6.431837 1.544317 2.575510 0.000000 6.431841 2.523654 2.575516 1.544317 3.955827 0.000000 1.470441 7.667481 2.569022 3.953898 1.548416 5.144514 0.000000 7.667467 1.470441 3.953898 2.569015 5.144501 1.548416 6.486797 0.000000 1.409313 9.705193 4.779343 5.883426 3.405755 7.244827 2.556008 8.412546 0.000000 1.409313 9.703576 4.779376 5.880887 3.403470 7.243940 2.556224 8.410483 2.302694 0.000000 9.703712 1.409312 5.881026 4.779289 7.243923 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11.204825 5.091250 0.000000 9.501923 2.557847 5.885638 4.844294 7.127312 3.733418 8.277613 3.072289 9.959496 10.530164 1.504244 3.739864 11.204793 11.526368 2.632732 3.776777 9.379120 10.668960 0.000000 9.504692 2.557717 5.890390 4.844300 7.129084 3.737873 8.280700 3.071632 10.534250 9.960725 3.739798 1.504243 11.529945 11.206441 3.776778 2.632820 10.674339 9.378630 5.091250 0.000000 4.171729 5.224691 1.110259 2.178995 2.182580 2.801252 2.799253 4.241682 4.870176 5.275159 5.761607 6.109716 6.173685 6.378346 6.854411 7.040491 4.625131 5.520784 5.588133 6.353022 0.000000 4.171704 5.224595 1.110277 2.179032 2.182630 2.801406 2.797352 4.242592 5.274085 4.872786 6.105673 5.764643 6.378988 6.176070 7.037329 6.855141 5.516973 4.630000 6.345747 5.595960 1.776346 0.000000 5.224583 4.171870 2.179053 1.110275 2.801255 2.182629 4.242740 2.797679 5.764834 6.105334 4.872702 5.274370 6.855169 7.036945 6.176050 6.379115 5.596549 6.345188 4.629684 5.517470 2.533558 3.094201 0.000000 5.224669 4.171546 2.178971 1.110261 2.801382 2.182579 4.241518 2.798904 6.110013 5.761376 5.274862 4.870244 7.040798 6.854306 6.378218 6.173701 6.353562 5.587532 5.520272 4.625421 3.094106 2.533347 1.776345 0.000000 2.763928 6.616492 2.184788 2.814985 1.107880 4.254408 2.179091 5.272175 3.190462 3.773236 7.314281 7.588717 4.284055 4.570535 8.572641 8.720602 3.249171 4.419507 6.991587 7.610565 2.540771 3.100366 2.584165 3.136173 0.000000 2.765870 6.614718 2.184720 2.813026 1.107862 4.253186 2.179098 5.270804 3.779312 3.188835 7.586548 7.312509 4.575826 4.285226 8.718192 8.570524 4.427712 3.241839 7.608705 6.990043 3.100278 2.542394 3.132835 2.582174 1.774633 0.000000 6.616216 2.764018 2.814646 2.184788 4.254286 1.107883 5.271717 2.179089 7.588342 7.314277 3.773333 3.190587 8.720438 8.572603 4.570734 4.284150 7.609932 6.991793 4.419547 3.249277 3.135385 2.583950 3.100367 2.541047 4.796371 4.455024 0.000000 6.615025 2.765789 2.813386 2.184723 4.253322 1.107859 5.271308 2.179102 7.312539 7.586943 3.188721 3.779227 8.570562 8.718354 4.285170 4.575665 6.989881 7.609370 3.241721 4.427665 2.582422 3.133652 2.542118 3.100278 4.454859 4.794422 1.774633 0.000000 2.104109 7.753707 2.798834 4.241899 2.182380 5.262548 1.106028 6.667146 2.716640 3.388298 8.330101 8.573944 4.027687 4.334412 9.419499 9.555430 2.709761 4.050954 8.071248 8.617071 2.571668 3.122709 4.434991 4.775650 2.532704 3.092607 5.451293 5.154078 0.000000 2.104388 7.754259 2.800723 4.241967 2.182527 5.263630 1.106067 6.667742 3.387407 2.718766 8.572646 8.332402 4.334364 4.029062 9.554751 9.420951 4.048545 2.713843 8.613964 8.075643 3.128622 2.571648 4.776797 4.432013 3.092715 2.531373 5.155595 5.452958 1.776898 0.000000 7.753510 2.104112 4.241702 2.798899 5.262502 2.182362 6.666810 1.106027 8.574259 8.329522 3.388321 2.716609 9.555697 9.419133 4.334404 4.027683 8.617868 8.070067 4.051014 2.709684 4.775618 4.434351 3.123365 2.571365 5.452083 5.153528 2.532596 3.092596 7.018921 6.790701 0.000000 7.754400 2.104386 4.242152 2.800636 5.263631 2.182541 6.668053 1.106067 8.332911 8.572262 2.718798 3.387385 9.421200 9.554367 4.029062 4.334368 8.076786 8.613126 2.713928 4.048489 4.432654 4.776832 2.571913 3.127938 5.156077 5.452105 3.092725 2.531479 6.791675 7.020680 1.776898 0.000000 3.314707 11.701639 6.891350 7.855236 5.426601 9.293933 4.690935 10.345925 2.214662 3.352204 12.369196 12.623825 1.089351 2.268775 13.628320 13.773620 3.004992 4.798995 11.911441 12.487829 7.048134 7.388330 7.628884 7.944432 5.087744 5.549949 9.675530 9.417647 4.913322 5.388331 10.416235 10.179172 0.000000 3.314689 11.699768 6.891214 7.852700 5.424690 9.292878 4.691048 10.343624 3.352177 2.214650 12.620909 12.368765 2.268779 1.089353 13.771426 13.627632 4.799033 3.004810 12.483606 11.912250 7.387929 7.051447 7.938640 7.626684 5.543369 5.087753 9.419903 9.673223 5.388709 4.915135 10.175973 10.413501 2.750033 0.000000 11.700018 3.314687 7.852930 6.891202 9.292955 5.424742 10.344040 4.691055 12.368827 12.621171 2.214649 3.352177 13.627651 13.771474 1.089353 2.268781 11.912242 12.484057 3.004802 4.799032 7.626894 7.939195 7.051345 7.387780 9.419837 9.673067 5.543595 5.087720 10.176526 10.414171 5.388700 4.915136 14.436007 14.694322 0.000000 11.701459 3.314709 7.855069 6.891381 9.293897 5.426577 10.345607 4.690929 12.623619 12.369190 3.352205 2.214663 13.773588 13.628318 2.268774 1.089351 12.487454 11.911527 4.798996 3.005000 7.943965 7.628761 7.388482 7.048234 9.675698 9.417721 5.087821 5.549765 10.415699 10.178754 4.913316 5.388335 14.696969 14.436078 2.750033 0.000000 3.444415 10.395050 5.879515 6.828659 4.745790 8.081186 4.145778 9.157663 2.136528 4.430619 10.798601 11.476221 2.765521 4.131689 12.075224 12.460042 1.102725 5.875897 10.119053 11.651673 5.646279 6.596346 6.424983 7.274164 4.138783 5.362864 8.623907 7.920559 3.804663 5.109239 9.495877 8.863201 2.711430 5.034295 12.752256 13.440551 0.000000 2.915371 8.615210 4.241802 5.099705 3.260903 6.324194 3.052073 7.384771 2.188696 4.182597 9.030291 9.709728 3.376349 4.398250 10.312018 10.691227 1.108245 5.414537 8.390691 9.927252 3.993860 5.075771 4.672205 5.625229 2.537952 4.030999 6.918249 6.168241 2.694091 4.131571 7.758126 7.098555 3.791801 5.435822 11.009830 11.680088 1.781270 0.000000 2.928823 9.589863 4.928080 6.126662 4.060833 7.208376 3.147546 8.471428 2.185525 4.179258 9.969942 10.588277 3.344145 4.372721 11.152877 11.503854 1.108760 5.411716 9.394880 10.787217 4.516820 5.492645 5.936849 6.709264 3.762123 4.891815 7.613761 6.941979 2.452407 3.974627 8.902332 8.335870 3.743207 5.400701 11.807808 12.434160 1.780209 1.785592 0.000000 2.916115 8.611963 4.243268 5.093852 3.256411 6.322991 3.053782 7.380210 4.183115 2.188792 9.705728 9.028979 4.398399 3.375975 10.688412 10.310829 5.415132 1.108245 9.921793 8.390720 5.080277 4.002409 5.614719 4.662223 4.021484 2.529094 6.171894 6.918164 4.134339 2.701046 7.091537 7.752396 5.435897 3.790965 11.677054 11.009710 6.266987 5.517747 5.796668 0.000000 3.444470 10.391758 5.880293 6.823386 4.741830 8.079823 4.146393 9.153325 4.430556 2.136492 11.472203 10.796964 4.131522 2.765290 12.457017 12.073669 5.875807 1.102731 11.646389 10.118567 6.600102 5.652387 7.264863 6.416240 5.354239 4.132516 7.923421 8.623513 5.111419 3.808511 8.856511 9.490684 5.034062 2.711040 13.437288 12.751657 6.542525 6.266622 6.262722 1.781229 0.000000 2.928511 9.585176 4.927399 6.120079 4.055577 7.205467 3.147361 8.465770 4.179082 2.185506 10.583057 9.966694 4.372737 3.344476 11.499512 11.149801 5.411343 1.108749 10.781015 9.392548 5.497853 4.518533 6.701455 5.924595 4.884671 3.752099 6.941472 7.613392 3.977807 2.454223 8.326992 8.897024 5.400731 3.743765 12.429662 11.805610 6.262727 5.795366 5.510496 1.785565 1.780218 0.000000 9.585305 2.928468 6.120211 4.927042 7.205247 4.055378 8.466264 3.147275 9.966970 10.582682 2.185502 4.179072 11.149719 11.498943 3.344476 4.372787 9.393414 10.780414 1.108748 5.411310 5.925233 6.701731 4.518165 5.497041 6.941296 7.612318 4.884580 3.751890 8.328274 8.897549 3.977805 2.454157 11.805569 12.428781 3.743768 5.400804 10.066324 8.352566 9.529735 10.005078 11.717651 11.003616 0.000000 10.392168 3.444472 6.823764 5.880133 8.079831 4.741810 9.154135 4.146416 10.797203 11.472370 2.136490 4.430553 12.073642 12.456863 2.765279 4.131513 10.119008 11.646659 1.102731 5.875802 6.416944 7.265624 5.652029 6.599637 7.923130 8.622929 5.354352 4.132466 8.857886 9.491848 5.111465 3.808579 12.751512 13.436941 2.711021 5.034049 10.823426 9.136736 10.067822 10.933001 12.644697 11.718627 1.780217 0.000000 8.612389 2.916176 5.094277 4.243141 6.323029 3.256409 7.381044 3.053915 9.029200 9.705951 2.188801 4.183142 10.310815 10.688318 3.375972 4.398362 8.391085 9.922151 1.108246 5.415176 4.662975 5.615537 4.002029 5.079899 6.171582 6.917650 4.021555 2.529041 7.092905 7.753599 4.134498 2.701314 11.009570 11.676798 3.790945 5.435838 9.137333 7.424297 8.354291 9.247743 10.933117 10.006110 1.785566 1.781228 0.000000 9.589695 2.928876 6.126526 4.928425 7.208564 4.061031 8.470926 3.147643 10.588601 9.969607 4.179281 2.185529 11.504325 11.152856 4.372668 3.344131 10.787799 9.393981 5.411771 1.108761 6.709005 5.936215 5.493447 4.517157 7.614790 6.942091 3.762323 4.891909 8.901830 8.334601 2.452490 3.974649 12.434926 11.807723 5.400624 3.743181 11.724957 10.012743 11.011714 8.353442 10.066861 9.528388 5.510520 6.262733 5.796817 0.000000 8.614779 2.915302 5.099273 4.241910 6.324140 3.260884 7.383950 3.051930 9.709489 9.030058 4.182558 2.188688 10.691276 10.311989 4.398290 3.376364 9.926894 8.390336 5.414475 1.108244 5.624417 4.671454 5.076131 3.994217 6.918736 6.168517 2.537981 4.030905 7.756957 7.097222 2.693824 4.131404 11.680287 11.009914 5.435885 3.791840 10.937717 9.252484 10.011723 7.424163 9.136527 8.351757 5.795220 6.266595 5.517727 1.785593 0.000000 10.394634 3.444413 6.828279 5.879659 8.081161 4.745798 9.156869 4.145754 11.476036 10.798345 4.430621 2.136529 12.460144 12.075198 4.131698 2.765531 11.651407 10.118616 5.875902 1.102725 7.273418 6.424286 6.596796 5.646612 8.624462 7.920810 4.138816 5.362739 9.494756 8.861865 3.804603 5.109199 13.440831 12.752333 5.034307 2.711449 12.649398 10.937834 11.724001 9.137114 10.823117 10.065403 6.262739 6.542524 6.266993 1.780209 1.781271 0.000000 0.8370717 0.0875265 0.0813477 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= 242 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 12377 LenP2D= 37891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.79D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.585584271870 -810.723430282502 -0.137846010633 -811.015685210629 -0.292254928127 -811.035403758108 -0.019718547479 -811.086509764160 -0.051106006053 -811.086762681973 -0.000252917812 -811.086798212784 -0.000035530812 -811.086762871055 0.000035341729 -811.086763468462 -0.000000597407 -811.086763515984 -0.000000047522 -811.086763603194 -0.000000087210 -811.086763608477 -0.000000005283 -811.086763608526 -0.000000000049 -811.086763608558 -0.000000000031 -811.086763609 14 8.073191633124e+02 -4.778338320049e+03 1.711815121616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15721155e-07 -3.58202924e-04 7.74247268e-07 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007649201 0.000019086 -0.000093971 -0.007649505 -0.000017567 0.000093198 0.000618549 0.000016130 0.004307166 -0.000617900 -0.000020363 -0.004307101 0.000818462 -0.000013773 -0.002688845 -0.000818825 0.000005887 0.002689008 0.006077081 0.000006857 0.000244763 -0.006077467 -0.000004561 -0.000244278 0.001804546 0.008283206 0.000465513 0.001820505 -0.008282549 0.000606370 -0.001837066 0.008277493 -0.000569350 -0.001788635 -0.008288898 -0.000500927 -0.005030134 0.003394255 -0.002082483 -0.005015710 -0.003435825 -0.002047122 0.005016767 0.003432869 0.002046612 0.005029492 -0.003396355 0.002083060 -0.002196431 -0.009343477 -0.001950599 -0.002223351 0.009329601 -0.002059773 0.002224741 -0.009325552 0.002042662 0.002194125 0.009347149 0.001966769 -0.000104204 -0.001729148 0.000164151 -0.000108573 0.001729743 0.000143534 0.000108945 -0.001728102 -0.000142807 0.000104153 0.001730965 -0.000164397 0.000014668 -0.001061858 -0.001898754 0.000015113 0.001045981 -0.001919133 -0.000014958 0.001063377 0.001899260 -0.000015095 -0.001044970 0.001917717 0.000645506 0.003168543 0.003764116 0.000668429 -0.003128445 0.003789345 -0.000646395 -0.003164553 -0.003766131 -0.000667394 0.003132493 -0.003787473 0.008970446 -0.010541701 0.004754293 0.008925166 0.010624346 0.004656061 -0.008928596 -0.010620329 -0.004657904 -0.008967378 0.010546004 -0.004752559 0.001673655 0.000730519 0.000884547 -0.005838659 -0.002564805 0.001160201 -0.001935765 -0.003130628 -0.005608880 -0.005851985 0.002534360 0.001118962 0.001678563 -0.000709666 0.000889153 -0.001940357 0.003080892 -0.005639924 0.001948633 -0.003072793 0.005640302 -0.001677523 0.000713069 -0.000890840 0.005852063 -0.002549091 -0.001129653 0.001927881 0.003138374 0.005609040 0.005839743 0.002551138 -0.001149875 -0.001674529 -0.000727330 -0.000883023 0.010624346 0.004110672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.093267405185 -811.093281470499 -0.000014065314 -811.093281445962 0.000000024537 -811.093281489453 -0.000000043491 -811.093281492008 -0.000000002555 -811.093281492321 -0.000000000313 -811.093281492297 0.000000000025 -811.093281492 7 8.067725728235e+02 -4.755104311003e+03 1.700488632070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.027722 -14.027722 -9.938398 -9.938396 -9.911835 -9.911835 -9.911828 -9.911828 -9.904020 -9.903937 -9.902498 -9.902493 -9.894050 -9.894050 -9.894039 -9.894038 -9.868177 -9.868177 -9.867941 -9.867941 -0.884163 -0.884139 -0.748619 -0.733493 -0.707323 -0.695671 -0.695670 -0.669720 -0.649277 -0.648785 -0.625234 -0.585217 -0.569618 -0.569617 -0.546445 -0.530428 -0.506317 -0.506129 -0.474872 -0.467528 -0.440006 -0.429858 -0.429309 -0.415218 -0.405830 -0.391852 -0.386787 -0.379788 -0.372185 -0.369139 -0.365425 -0.365313 -0.365122 -0.363379 -0.351622 -0.351538 -0.350333 -0.334446 -0.333161 -0.329219 -0.328268 -0.319018 -0.316772 -0.309553 -0.304278 -0.302993 -0.297174 -0.296461 -0.296300 -0.289526 -0.285840 -0.190963 -0.188372 -0.159450 -0.159445 0.011978 0.013474 0.056639 0.056729 0.063335 0.065890 0.075816 0.084120 0.086416 0.089128 0.094338 0.108592 0.116369 0.119501 0.126440 0.126660 0.129253 0.132503 0.145093 0.145683 0.146694 0.147904 0.148344 0.150875 0.151350 0.155601 0.164433 0.164744 0.165075 0.173226 0.173936 0.174558 0.175503 0.182001 0.184911 0.186542 0.191753 0.195288 0.203726 0.215375 0.216816 0.218100 0.221977 0.224796 0.236054 0.238844 0.243857 0.244760 0.247021 0.250128 0.254082 0.268131 0.270998 0.273308 0.275875 0.288019 0.298525 0.301741 0.323417 0.325777 0.335517 0.348095 0.348305 0.350911 0.355414 0.356999 0.361368 0.362378 0.366964 0.374258 0.375366 0.379953 0.393498 0.402816 0.409781 0.413845 0.415579 0.420323 0.426325 0.437714 0.441133 0.442565 0.444834 0.446048 0.449732 0.454784 0.455621 0.463842 0.467936 0.492364 0.508658 0.509591 0.534867 0.546319 0.547865 0.567083 0.582923 0.595559 0.611025 0.622267 0.629524 0.631855 0.689867 0.690055 0.696883 0.718555 0.723567 0.736795 0.751534 0.814020 0.816559 0.842970 0.857024 0.857843 0.870944 0.882113 0.884450 0.889917 0.892923 0.913973 0.951515 0.961108 0.975622 0.975974 0.979125 0.989100 1.007549 1.022308 1.054303 1.055856 1.073978 1.079033 1.087020 1.089099 1.091968 1.094576 1.099246 1.100624 1.109910 1.124060 1.128507 1.140537 1.163131 1.170636 1.183562 1.197068 1.209227 1.209268 1.210455 1.228290 1.291162 1.306453 1.324036 1.342429 1.354145 1.396783 1.397379 1.421127 1.449946 1.533363 1.574368 22.388011 22.397909 22.474842 22.474887 22.492423 22.559354 22.590981 22.605946 22.609413 22.638955 22.639981 22.640237 22.670467 22.672863 22.674074 22.674156 22.770620 22.771130 31.528953 31.529358 22.045593 22.045602 15.957871 15.958122 15.957160 15.957152 15.957478 15.957538 15.958872 15.957469 15.957085 15.957618 15.956343 15.956337 15.956517 15.956511 15.956088 15.956127 15.955673 15.955680 1.806554 1.806903 1.367919 1.462088 1.524655 1.484356 1.484376 1.586180 1.382904 1.378765 1.639012 1.601131 1.603145 1.603145 1.443243 1.174269 1.353370 1.359388 1.327191 1.429727 0.880449 1.306965 1.287492 1.007042 1.093387 1.060653 1.110285 1.246347 1.149840 1.071581 1.058150 0.936062 1.106505 1.028105 1.270595 1.138873 1.194736 1.298881 1.420878 1.246308 1.242757 1.375133 1.294809 1.325341 1.304792 1.371595 1.307132 1.220220 1.150825 1.025267 1.335201 1.427233 1.450324 1.253679 1.253690 1.636566 1.643337 1.432092 1.434483 1.180600 0.966095 1.064042 1.049003 1.040172 1.213884 1.174010 1.374938 1.045525 1.135564 0.938701 1.170766 1.369856 1.207336 1.036488 0.844636 0.994131 1.104759 1.387444 1.047700 1.138972 1.188484 1.518464 1.049687 1.073899 0.997597 1.130806 1.209928 1.247095 1.193613 1.268448 1.143803 1.173063 1.119573 1.181972 1.572413 1.315597 1.372167 1.403298 1.421994 1.295785 1.503840 1.153041 1.164437 1.172630 1.412249 1.373058 1.662121 1.612924 1.378343 1.397598 1.748230 1.763786 1.159578 1.655218 1.674446 1.967235 1.910420 1.751244 1.884093 2.360416 1.436833 1.378179 1.477279 2.089542 1.343833 1.300615 1.682858 1.769283 1.836394 1.934258 1.843368 1.927711 1.803701 2.217373 1.589727 1.474919 1.496799 1.980337 2.506583 2.252014 2.281467 2.048422 2.185785 1.796763 2.052362 2.275132 1.649899 2.127127 2.587486 2.593228 1.377323 2.687668 3.227075 2.098326 2.691545 2.344025 2.899443 1.959087 2.709333 2.489547 2.184991 1.809514 2.340465 1.741612 2.540337 2.258623 2.975943 2.905503 2.845441 2.878577 2.948947 3.119730 2.840184 2.985260 2.947045 2.986671 3.076619 2.811699 2.926704 3.040872 2.666087 2.792703 3.066394 2.873606 2.506423 2.590848 2.683473 2.728020 2.632013 2.844829 2.659210 2.769273 2.746700 2.640849 2.701620 2.650084 2.697974 2.601562 2.588157 2.668856 2.711456 2.635974 2.758684 2.764915 2.709822 2.707386 2.628110 2.558412 2.746533 3.039004 3.546960 2.815501 2.849216 3.574576 3.433932 3.159473 57.406640 57.405887 57.411971 57.411906 57.416137 57.411846 57.405059 57.405976 57.405736 57.394927 57.388375 57.388422 57.385038 57.384361 57.370550 57.381058 57.385411 57.385400 80.073478 80.073297 8.067725728235D+02 PT2832.400S 2018-01-25T21:53:37.000+01:00 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 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.224091 -0.224091 -0.377765 -0.377764 -0.400839 -0.400842 -0.407953 -0.407947 0.378204 0.378177 0.378192 0.378189 -0.447318 -0.447230 -0.447284 -0.447266 -0.816101 -0.816216 -0.816144 -0.816171 0.204165 0.204173 0.204171 0.204168 0.219005 0.218957 0.218979 0.218985 0.217555 0.217641 0.217602 0.217591 0.254198 0.254207 0.254203 0.254202 0.246407 0.222282 0.226880 0.222246 0.246393 0.227022 0.226935 0.246402 0.222268 0.226963 0.222261 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0.03782 -0.03760 0.00021 0.06885 -0.06846 0.04515 -0.06453 -0.01353 -0.04723 0.01018 0.00945 0.01103 0.01144 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15920 0.83104 0.82574 0.73276 0.99267 0.98299 1.10621 0.15579 0.08216 0.35225 1.15920 0.83104 0.82574 0.73276 0.99267 0.98299 1.10621 0.15579 0.08216 0.35226 1.17430 0.81423 0.72252 0.62354 0.85748 0.91772 0.87962 0.04180 0.20186 0.13462 1.17430 0.81423 0.72252 0.62354 0.85748 0.91772 0.87962 0.04180 0.20185 0.13462 1.17430 0.81419 0.72563 0.61434 0.85356 0.92499 0.87795 0.04601 0.24094 0.12428 1.17430 0.81419 0.72563 0.61434 0.85356 0.92499 0.87795 0.04601 0.24094 0.12428 1.17429 0.81421 0.73048 0.66573 0.78576 0.96556 0.89202 0.05073 0.18001 0.13854 1.17429 0.81421 0.73048 0.66573 0.78576 0.96556 0.89203 0.05073 0.18001 0.13855 1.17434 0.81427 0.75616 0.27886 0.87695 0.83384 0.86284 -0.00486 -0.12723 0.16811 1.17434 0.81427 0.75615 0.27886 0.87759 0.83281 0.86327 -0.00485 -0.12739 0.16815 1.17434 0.81427 0.75615 0.27886 0.87757 0.83276 0.86333 -0.00487 -0.12740 0.16819 1.17434 0.81427 0.75616 0.27886 0.87697 0.83389 0.86278 -0.00486 -0.12721 0.16809 1.17433 0.81425 0.74366 0.52553 0.89454 0.89783 0.84177 0.17400 0.10308 0.26316 1.17433 0.81425 0.74366 0.52561 0.89431 0.89820 0.84162 0.17327 0.10443 0.26255 1.17433 0.81425 0.74366 0.52561 0.89432 0.89821 0.84160 0.17326 0.10449 0.26250 1.17433 0.81425 0.74366 0.52553 0.89453 0.89781 0.84179 0.17400 0.10302 0.26322 1.17418 0.81434 0.72189 0.71633 0.92735 0.88472 0.92249 0.23838 0.17962 0.22621 1.17418 0.81434 0.72189 0.71635 0.92722 0.88499 0.92236 0.23792 0.18015 0.22584 1.17418 0.81434 0.72189 0.71635 0.92722 0.88501 0.92234 0.23792 0.18018 0.22580 1.17418 0.81434 0.72189 0.71633 0.92735 0.88471 0.92250 0.23837 0.17959 0.22625 0.51344 0.28788 0.51343 0.28793 0.51343 0.28791 0.51344 0.28791 0.51343 0.27220 0.51347 0.27231 0.51343 0.27222 0.51347 0.27229 0.51498 0.26872 0.51496 0.26878 0.51498 0.26872 0.51496 0.26879 0.51542 0.24202 0.51542 0.24203 0.51542 0.24203 0.51542 0.24202 0.50893 0.24700 0.50984 0.26862 0.50859 0.26690 0.50985 0.26865 0.50893 0.24703 0.50859 0.26697 0.50859 0.26697 0.50893 0.24703 0.50985 0.26865 0.50858 0.26690 0.50984 0.26862 0.50893 0.24700 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 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220813 -0.220812 -0.367677 -0.367672 -0.396198 -0.396202 -0.397346 -0.397345 0.366720 0.366792 0.366785 0.366727 -0.432144 -0.432222 -0.432221 -0.432145 -0.805511 -0.805256 -0.805245 -0.805521 0.198672 0.198633 0.198657 0.198646 0.214377 0.214217 0.214354 0.214240 0.216293 0.216259 0.216295 0.216256 0.242555 0.242549 0.242550 0.242554 0.244065 0.221546 0.224512 0.221498 0.244038 0.224439 0.224435 0.244037 0.221500 0.224517 0.221544 0.244066 0.00000 1.12295869e-05 2.58225370e-04 -2.37186211e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0007 -0.0001 0.0007 -161.5578 -112.3416 -126.6539 -0.1226 -3.6071 -0.0635 -28.0400 21.1761 6.8639 -0.1226 -3.6071 -0.0635 -0.0561 3.6927 -0.0101 -0.0100 1.7565 -0.0057 -0.0141 1.3952 -0.0013 0.0782 -17024.8303 -1631.3124 -405.3375 -16.3029 334.9606 -10.5382 2.3793 -54.6166 1.9727 -2550.6641 -2805.9389 -337.0508 -0.4165 17.2782 -4.8004 0 -811.0932815 9.594E-9 1.544E-5 -20.8470628,15.7439451,5.1031177,-0.0911808,-2.6817661,-0.047194 C01 [X(C18H28N2)] 0.0000112 0.0002582 -0.0000237 @ -0.000022945 0.000002741 0.000023808 0.000023734 -0.000000082 -0.000025577 0.000002322 0.000000018 -0.000004924 -0.000002279 0.000000343 0.000004870 0.000013254 0.000000414 0.000010991 -0.000013036 0.000000092 -0.000010953 -0.000003718 -0.000003180 -0.000008921 0.000003861 0.000001767 0.000008554 0.000038885 0.000018406 -0.000015173 0.000016272 -0.000019024 0.000029786 -0.000025477 0.000018157 -0.000012600 -0.000031118 -0.000019208 0.000001015 -0.000048930 -0.000051198 0.000032882 -0.000008084 0.000050870 -0.000050331 0.000022078 -0.000050829 0.000023067 0.000035563 0.000051334 -0.000006826 -0.000006997 -0.000025329 -0.000004851 -0.000012457 0.000024263 0.000000989 0.000010793 -0.000024175 0.000001966 0.000008376 0.000025383 0.000002384 -0.000003917 -0.000004743 -0.000001354 -0.000004293 0.000003475 -0.000001154 0.000004266 -0.000003578 0.000001277 0.000003947 0.000004632 0.000001231 -0.000004371 -0.000003552 0.000000301 -0.000003668 0.000004786 -0.000000634 0.000004657 0.000003589 -0.000000479 0.000003415 -0.000004695 0.000000858 0.000003459 -0.000000906 0.000004525 0.000005600 -0.000000761 0.000006446 -0.000004551 0.000000788 -0.000005085 -0.000004634 0.000000701 -0.000005945 0.000011121 0.000014573 0.000018408 0.000016590 -0.000013922 0.000006887 -0.000014865 0.000013945 -0.000010333 -0.000012775 -0.000014555 -0.000015131 0.000002361 0.000004345 0.000007896 -0.000001741 0.000006740 0.000005484 -0.000001736 0.000000490 0.000002412 -0.000004280 -0.000003934 0.000002876 0.000003245 -0.000004510 0.000004089 0.000000522 -0.000005693 0.000001827 0.000000062 0.000004363 -0.000001276 -0.000003077 0.000004514 -0.000004292 0.000003326 0.000004957 -0.000002927 0.000001236 -0.000001626 -0.000002950 0.000002557 -0.000005838 -0.000005498 -0.000002553 -0.000004349 -0.000007616 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000247629 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1169.inp" -scrdir="/scratch/" chk=000247629-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 000247629 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 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| 0.000051 0.000015 0.008999 0.002974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.992471e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.7498524005 256 592 256 75 75 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 48 48 48 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 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.934550 0.000000 3.887409 5.098539 0.000000 5.098530 3.887407 1.545249 0.000000 2.523651 6.431838 1.544317 2.575509 0.000000 6.431841 2.523654 2.575516 1.544318 3.955827 0.000000 1.470441 7.667481 2.569022 3.953897 1.548415 5.144514 0.000000 7.667468 1.470441 3.953898 2.569016 5.144502 1.548416 6.486797 0.000000 1.409313 9.705193 4.779343 5.883426 3.405755 7.244827 2.556009 8.412546 0.000000 1.409313 9.703576 4.779377 5.880887 3.403471 7.243940 2.556224 8.410484 2.302694 0.000000 9.703712 1.409311 5.881026 4.779289 7.243922 3.403442 8.410782 2.556229 10.353509 10.605071 0.000000 9.705070 1.409313 5.883310 4.779428 7.244844 3.405789 8.412286 2.556002 10.607793 10.353400 2.302694 0.000000 2.263200 10.848526 5.952402 6.975800 4.480108 8.405450 3.685499 9.505601 1.400859 2.297583 11.569505 11.713236 0.000000 2.263185 10.847460 5.952314 6.974295 4.478888 8.404831 3.685573 9.504280 2.297549 1.400867 11.711003 11.569843 1.440223 0.000000 10.847613 2.263183 6.974444 5.952312 8.404883 4.478929 9.504535 3.685578 11.569896 11.711150 1.400867 2.297548 12.794632 12.874623 0.000000 10.848426 2.263202 6.975705 5.952420 8.405428 4.480092 9.505427 3.685495 11.713129 11.569492 2.297585 1.400859 12.876212 12.794595 1.440224 0.000000 2.557721 9.504982 4.844117 5.890661 3.737810 7.129048 3.071652 8.281309 1.504244 3.739802 9.960963 10.534271 2.632817 3.776780 11.206470 11.529755 0.000000 2.557843 9.501644 4.844490 5.885364 3.733490 7.127367 3.072270 8.276991 3.739862 1.504244 10.530166 9.959282 3.776775 2.632736 11.526618 11.204825 5.091250 0.000000 9.501922 2.557847 5.885637 4.844294 7.127311 3.733417 8.277612 3.072288 9.959496 10.530164 1.504244 3.739864 11.204792 11.526367 2.632732 3.776777 9.379119 10.668960 0.000000 9.504692 2.557716 5.890390 4.844300 7.129084 3.737873 8.280700 3.071632 10.534250 9.960726 3.739798 1.504242 11.529945 11.206442 3.776778 2.632820 10.674339 9.378630 5.091249 0.000000 4.171728 5.224692 1.110259 2.178995 2.182580 2.801252 2.799253 4.241682 4.870175 5.275159 5.761607 6.109717 6.173684 6.378346 6.854411 7.040492 4.625131 5.520784 5.588132 6.353022 0.000000 4.171704 5.224595 1.110276 2.179032 2.182630 2.801406 2.797352 4.242592 5.274085 4.872787 6.105672 5.764643 6.378988 6.176070 7.037328 6.855142 5.516973 4.630000 6.345747 5.595960 1.776346 0.000000 5.224582 4.171870 2.179053 1.110274 2.801255 2.182629 4.242740 2.797679 5.764834 6.105334 4.872702 5.274369 6.855169 7.036945 6.176049 6.379115 5.596549 6.345188 4.629684 5.517470 2.533558 3.094201 0.000000 5.224669 4.171546 2.178971 1.110261 2.801382 2.182580 4.241518 2.798905 6.110013 5.761376 5.274862 4.870244 7.040797 6.854306 6.378218 6.173702 6.353562 5.587532 5.520272 4.625422 3.094106 2.533347 1.776345 0.000000 2.763927 6.616492 2.184787 2.814984 1.107879 4.254408 2.179091 5.272175 3.190462 3.773237 7.314281 7.588716 4.284055 4.570536 8.572640 8.720602 3.249171 4.419507 6.991586 7.610565 2.540771 3.100366 2.584165 3.136173 0.000000 2.765870 6.614719 2.184721 2.813027 1.107863 4.253187 2.179099 5.270805 3.779312 3.188835 7.586548 7.312509 4.575825 4.285225 8.718192 8.570525 4.427712 3.241839 7.608705 6.990044 3.100279 2.542395 3.132835 2.582174 1.774633 0.000000 6.616215 2.764018 2.814646 2.184788 4.254286 1.107882 5.271717 2.179090 7.588342 7.314277 3.773333 3.190588 8.720437 8.572603 4.570734 4.284150 7.609931 6.991792 4.419546 3.249278 3.135385 2.583949 3.100366 2.541047 4.796370 4.455024 0.000000 6.615025 2.765789 2.813386 2.184723 4.253322 1.107858 5.271308 2.179102 7.312539 7.586943 3.188721 3.779226 8.570562 8.718354 4.285170 4.575665 6.989881 7.609370 3.241721 4.427665 2.582422 3.133652 2.542117 3.100278 4.454859 4.794422 1.774633 0.000000 2.104109 7.753707 2.798835 4.241899 2.182380 5.262549 1.106028 6.667147 2.716640 3.388298 8.330101 8.573945 4.027686 4.334412 9.419499 9.555431 2.709760 4.050954 8.071248 8.617072 2.571668 3.122710 4.434991 4.775650 2.532704 3.092608 5.451293 5.154079 0.000000 2.104389 7.754259 2.800723 4.241967 2.182527 5.263630 1.106067 6.667742 3.387408 2.718767 8.572646 8.332402 4.334364 4.029062 9.554751 9.420951 4.048545 2.713844 8.613963 8.075643 3.128622 2.571648 4.776797 4.432013 3.092715 2.531373 5.155595 5.452958 1.776898 0.000000 7.753509 2.104113 4.241702 2.798899 5.262502 2.182362 6.666810 1.106027 8.574259 8.329522 3.388322 2.716609 9.555696 9.419132 4.334404 4.027684 8.617868 8.070067 4.051014 2.709684 4.775618 4.434351 3.123364 2.571365 5.452082 5.153528 2.532596 3.092596 7.018921 6.790701 0.000000 7.754399 2.104387 4.242152 2.800636 5.263631 2.182541 6.668053 1.106067 8.332911 8.572262 2.718798 3.387385 9.421199 9.554367 4.029062 4.334369 8.076786 8.613126 2.713927 4.048489 4.432655 4.776832 2.571913 3.127939 5.156076 5.452105 3.092725 2.531478 6.791675 7.020680 1.776898 0.000000 3.314707 11.701639 6.891350 7.855235 5.426601 9.293933 4.690935 10.345925 2.214661 3.352204 12.369195 12.623825 1.089351 2.268775 13.628319 13.773620 3.004992 4.798995 11.911440 12.487829 7.048133 7.388330 7.628884 7.944432 5.087744 5.549949 9.675529 9.417647 4.913321 5.388331 10.416235 10.179172 0.000000 3.314689 11.699768 6.891214 7.852700 5.424690 9.292879 4.691048 10.343624 3.352178 2.214649 12.620909 12.368765 2.268780 1.089354 13.771425 13.627632 4.799034 3.004811 12.483606 11.912250 7.387929 7.051447 7.938640 7.626684 5.543369 5.087753 9.419903 9.673223 5.388709 4.915135 10.175973 10.413501 2.750034 0.000000 11.700018 3.314687 7.852930 6.891203 9.292954 5.424742 10.344040 4.691055 12.368826 12.621171 2.214649 3.352177 13.627651 13.771474 1.089353 2.268780 11.912242 12.484057 3.004802 4.799031 7.626894 7.939195 7.051345 7.387780 9.419837 9.673067 5.543595 5.087720 10.176526 10.414171 5.388700 4.915135 14.436007 14.694322 0.000000 11.701459 3.314708 7.855068 6.891381 9.293896 5.426576 10.345606 4.690928 12.623618 12.369190 3.352205 2.214662 13.773587 13.628317 2.268774 1.089350 12.487453 11.911526 4.798995 3.004999 7.943965 7.628760 7.388481 7.048234 9.675697 9.417721 5.087821 5.549764 10.415699 10.178753 4.913316 5.388334 14.696968 14.436077 2.750033 0.000000 3.444414 10.395051 5.879516 6.828659 4.745790 8.081187 4.145778 9.157664 2.136527 4.430618 10.798601 11.476221 2.765520 4.131689 12.075224 12.460043 1.102725 5.875897 10.119052 11.651674 5.646280 6.596347 6.424983 7.274164 4.138784 5.362864 8.623907 7.920560 3.804662 5.109239 9.495877 8.863201 2.711430 5.034295 12.752256 13.440550 0.000000 2.915371 8.615211 4.241802 5.099704 3.260903 6.324195 3.052073 7.384772 2.188695 4.182596 9.030291 9.709728 3.376348 4.398250 10.312018 10.691228 1.108245 5.414537 8.390691 9.927252 3.993860 5.075771 4.672205 5.625229 2.537953 4.030999 6.918249 6.168241 2.694091 4.131572 7.758126 7.098555 3.791800 5.435822 11.009830 11.680088 1.781270 0.000000 2.928823 9.589864 4.928081 6.126661 4.060833 7.208377 3.147546 8.471429 2.185524 4.179258 9.969942 10.588277 3.344144 4.372721 11.152877 11.503855 1.108759 5.411716 9.394880 10.787217 4.516820 5.492646 5.936849 6.709264 3.762123 4.891815 7.613761 6.941980 2.452407 3.974628 8.902332 8.335870 3.743206 5.400701 11.807808 12.434160 1.780208 1.785592 0.000000 2.916115 8.611963 4.243268 5.093852 3.256412 6.322992 3.053782 7.380211 4.183115 2.188793 9.705728 9.028979 4.398399 3.375975 10.688412 10.310830 5.415132 1.108244 9.921792 8.390720 5.080277 4.002409 5.614719 4.662223 4.021484 2.529094 6.171894 6.918164 4.134339 2.701046 7.091536 7.752397 5.435897 3.790965 11.677053 11.009710 6.266987 5.517747 5.796668 0.000000 3.444470 10.391758 5.880292 6.823385 4.741830 8.079823 4.146392 9.153325 4.430556 2.136492 11.472202 10.796964 4.131522 2.765290 12.457016 12.073669 5.875806 1.102730 11.646388 10.118567 6.600101 5.652387 7.264862 6.416239 5.354239 4.132515 7.923420 8.623512 5.111419 3.808511 8.856510 9.490684 5.034062 2.711040 13.437287 12.751657 6.542524 6.266621 6.262721 1.781228 0.000000 2.928511 9.585176 4.927399 6.120079 4.055577 7.205467 3.147361 8.465770 4.179082 2.185507 10.583056 9.966694 4.372737 3.344477 11.499511 11.149802 5.411343 1.108750 10.781015 9.392548 5.497853 4.518533 6.701454 5.924595 4.884670 3.752098 6.941471 7.613392 3.977807 2.454223 8.326992 8.897024 5.400731 3.743765 12.429662 11.805609 6.262726 5.795365 5.510496 1.785565 1.780217 0.000000 9.585304 2.928468 6.120211 4.927042 7.205246 4.055378 8.466263 3.147274 9.966970 10.582682 2.185502 4.179071 11.149718 11.498942 3.344476 4.372788 9.393413 10.780414 1.108748 5.411310 5.925232 6.701730 4.518165 5.497042 6.941295 7.612319 4.884579 3.751889 8.328274 8.897549 3.977805 2.454156 11.805568 12.428781 3.743768 5.400803 10.066324 8.352566 9.529735 10.005078 11.717650 11.003615 0.000000 10.392167 3.444471 6.823764 5.880133 8.079831 4.741810 9.154135 4.146415 10.797202 11.472370 2.136490 4.430553 12.073642 12.456862 2.765278 4.131512 10.119008 11.646658 1.102731 5.875801 6.416944 7.265624 5.652029 6.599637 7.923129 8.622929 5.354351 4.132465 8.857887 9.491848 5.111465 3.808578 12.751511 13.436941 2.711021 5.034048 10.823427 9.136737 10.067822 10.933001 12.644696 11.718627 1.780217 0.000000 8.612389 2.916176 5.094277 4.243141 6.323028 3.256409 7.381044 3.053915 9.029200 9.705951 2.188801 4.183143 10.310814 10.688318 3.375971 4.398362 8.391085 9.922151 1.108245 5.415176 4.662975 5.615537 4.002029 5.079899 6.171582 6.917651 4.021555 2.529040 7.092905 7.753599 4.134498 2.701314 11.009570 11.676798 3.790945 5.435837 9.137334 7.424298 8.354292 9.247743 10.933117 10.006110 1.785565 1.781227 0.000000 9.589694 2.928876 6.126525 4.928425 7.208564 4.061031 8.470926 3.147643 10.588601 9.969607 4.179281 2.185529 11.504325 11.152856 4.372668 3.344131 10.787799 9.393980 5.411771 1.108762 6.709005 5.936214 5.493446 4.517157 7.614790 6.942091 3.762323 4.891909 8.901830 8.334601 2.452491 3.974649 12.434925 11.807723 5.400624 3.743181 11.724957 10.012743 11.011714 8.353441 10.066860 9.528388 5.510520 6.262732 5.796817 0.000000 8.614779 2.915303 5.099272 4.241910 6.324139 3.260883 7.383949 3.051930 9.709489 9.030058 4.182558 2.188688 10.691275 10.311988 4.398290 3.376365 9.926893 8.390336 5.414474 1.108245 5.624417 4.671454 5.076131 3.994216 6.918735 6.168517 2.537981 4.030904 7.756957 7.097221 2.693825 4.131403 11.680286 11.009914 5.435885 3.791840 10.937717 9.252483 10.011723 7.424163 9.136526 8.351756 5.795220 6.266594 5.517727 1.785593 0.000000 10.394634 3.444412 6.828279 5.879659 8.081160 4.745797 9.156869 4.145754 11.476036 10.798345 4.430621 2.136529 12.460143 12.075197 4.131697 2.765531 11.651406 10.118616 5.875901 1.102725 7.273418 6.424285 6.596795 5.646612 8.624461 7.920809 4.138816 5.362739 9.494756 8.861865 3.804603 5.109199 13.440831 12.752332 5.034307 2.711449 12.649398 10.937834 11.724001 9.137114 10.823116 10.065403 6.262739 6.542523 6.266993 1.780210 1.781271 0.000000 C18H28N2 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 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,3,4,5,6,13,14,15,16,7,8,9,10,11,12,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3/rA:48NNCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s1;s2;s2;s9;s10s13;s11;s12s15;s9;s10;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8370718 0.0875265 0.0813477 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= 15576 NPrTT= 77532 LenC2= 12377 LenP2D= 37891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.79D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -810.620748736478 -810.750003389626 -0.129254653149 -811.025191690691 -0.275188301064 -811.043422359200 -0.018230668509 -811.093114216129 -0.049691856930 -811.093343835427 -0.000229619298 -811.093378733406 -0.000034897979 -811.093284610257 0.000094123149 -811.093285193316 -0.000000583058 -811.093285235610 -0.000000042294 -811.093285308988 -0.000000073378 -811.093285319450 -0.000000010462 -811.093285319592 -0.000000000143 -811.093285319647 -0.000000000055 -811.093285320 14 8.067725671606e+02 -4.755104331176e+03 1.700488626295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591030. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.08D+02 8.62D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 8.61D+01 2.20D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.53D-01 6.55D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.37D-05 7.87D-04. 67 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.21D-09 8.14D-06. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.33D-12 1.48D-07. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 5.29D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 648 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.041 0.013 218.529 28.460 -0.004 142.279 365.921 0.019 384.754 68.277 0.000 249.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3789.300S 2018-01-25T22:09:35.000+01:00 -14.02772 -14.02772 -9.93840 -9.93840 -9.91184 -9.91184 -9.91183 -9.91183 -9.90402 -9.90394 -9.90250 -9.90249 -9.89405 -9.89405 -9.89404 -9.89404 -9.86818 -9.86818 -9.86794 -9.86794 -0.88416 -0.88414 -0.74862 -0.73349 -0.70732 -0.69567 -0.69567 -0.66972 -0.64928 -0.64878 -0.62523 -0.58522 -0.56962 -0.56962 -0.54644 -0.53043 -0.50632 -0.50613 -0.47487 -0.46753 -0.44001 -0.42986 -0.42931 -0.41522 -0.40583 -0.39185 -0.38679 -0.37979 -0.37219 -0.36914 -0.36542 -0.36531 -0.36512 -0.36338 -0.35162 -0.35154 -0.35033 -0.33445 -0.33316 -0.32922 -0.32827 -0.31902 -0.31677 -0.30955 -0.30428 -0.30299 -0.29717 -0.29646 -0.29630 -0.28953 -0.28584 -0.19096 -0.18837 -0.15945 -0.15945 0.01198 0.01347 0.05664 0.05673 0.06333 0.06589 0.07582 0.08412 0.08642 0.08913 0.09434 0.10859 0.11637 0.11950 0.12644 0.12666 0.12925 0.13250 0.14509 0.14568 0.14669 0.14790 0.14834 0.15088 0.15135 0.15560 0.16443 0.16474 0.16508 0.17323 0.17394 0.17456 0.17550 0.18200 0.18491 0.18654 0.19175 0.19529 0.20373 0.21538 0.21682 0.21810 0.22198 0.22480 0.23605 0.23884 0.24386 0.24476 0.24702 0.25013 0.25408 0.26813 0.27100 0.27331 0.27588 0.28802 0.29852 0.30174 0.32342 0.32578 0.33552 0.34809 0.34830 0.35091 0.35541 0.35700 0.36137 0.36238 0.36696 0.37426 0.37537 0.37995 0.39350 0.40281 0.40978 0.41385 0.41558 0.42032 0.42633 0.43771 0.44113 0.44256 0.44483 0.44605 0.44973 0.45478 0.45562 0.46384 0.46793 0.49236 0.50866 0.50959 0.53487 0.54632 0.54787 0.56708 0.58292 0.59556 0.61102 0.62227 0.62952 0.63185 0.68987 0.69006 0.69688 0.71856 0.72356 0.73680 0.75153 0.81402 0.81656 0.84297 0.85702 0.85784 0.87094 0.88211 0.88445 0.88992 0.89292 0.91397 0.95152 0.96111 0.97562 0.97597 0.97913 0.98910 1.00755 1.02231 1.05430 1.05586 1.07398 1.07903 1.08702 1.08910 1.09197 1.09458 1.09925 1.10063 1.10991 1.12406 1.12851 1.14054 1.16313 1.17064 1.18356 1.19707 1.20923 1.20927 1.21046 1.22829 1.29116 1.30645 1.32404 1.34243 1.35414 1.39678 1.39738 1.42113 1.44995 1.53336 1.57437 22.38801 22.39791 22.47484 22.47489 22.49242 22.55935 22.59098 22.60595 22.60941 22.63895 22.63998 22.64024 22.67047 22.67286 22.67407 22.67416 22.77062 22.77113 31.52895 31.52936 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 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220809 -0.220808 -0.367679 -0.367675 -0.396197 -0.396201 -0.397354 -0.397352 0.366714 0.366789 0.366781 0.366722 -0.432144 -0.432218 -0.432217 -0.432146 -0.805508 -0.805255 -0.805245 -0.805519 0.198673 0.198634 0.198658 0.198647 0.214378 0.214216 0.214355 0.214240 0.216296 0.216260 0.216299 0.216258 0.242557 0.242548 0.242549 0.242557 0.244065 0.221547 0.224513 0.221497 0.244038 0.224439 0.224435 0.244037 0.221499 0.224517 0.221544 0.244066 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 N N C C C C C C C C C C C C C C C C C C -0.220809 -0.220808 0.029628 0.029631 0.032397 0.032394 0.035202 0.035204 0.366714 0.366789 0.366781 0.366722 -0.189587 -0.189670 -0.189668 -0.189589 -0.115384 -0.115281 -0.115275 -0.115391 0.00000 -1.22026054e-05 2.60413787e-04 2.24765090e-05 2.51041399e+02 1.30832673e-02 2.18529030e+02 2.84597327e+01 -4.22022149e-03 1.42278714e+02 -23.7219 -7.1942 -0.0010 -0.0007 0.0002 0.9153 3.1573 15.7295 29.5551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.1549 15.7295 29.5550 35.8481 57.8447 58.0173 72.6974 101.7177 116.6512 120.5694 125.0788 139.2123 143.4873 154.0400 156.7820 177.8888 183.1762 256.0581 262.6860 280.4222 281.0662 289.3482 292.0737 292.9477 370.3118 395.8424 457.1117 457.2846 470.5185 576.6669 579.9147 621.2923 621.2970 636.2328 638.9817 702.5885 702.6190 727.2847 738.9983 741.7359 755.4240 763.8574 764.5885 780.3356 832.4056 832.4477 859.2001 934.2713 953.5929 968.2445 968.3095 978.7231 1000.2248 1003.2397 1005.3550 1017.5820 1030.4920 1031.4012 1038.5850 1038.6563 1045.2823 1045.3671 1057.8123 1076.7534 1083.2472 1153.1350 1172.1487 1199.4604 1200.9758 1213.7364 1215.3022 1222.2092 1229.3656 1271.0807 1273.0149 1278.7747 1290.2848 1294.2536 1309.6962 1310.3413 1326.3666 1357.0189 1357.5827 1361.2605 1392.2910 1392.3677 1401.2736 1401.3354 1402.2799 1402.3909 1411.1371 1412.5215 1458.8495 1461.7709 1461.9197 1465.7965 1467.5420 1467.5937 1467.6227 1470.7163 1475.2199 1475.2605 1477.4738 1483.8306 1493.3643 1494.2742 1537.7467 1537.7818 1575.5258 1575.5319 2950.3836 2953.3836 2953.5257 2955.8865 2955.9885 2956.3797 2980.6290 2981.6111 2987.8352 2999.9138 3000.3264 3009.8354 3017.8719 3017.8789 3019.0172 3019.0227 3030.1568 3037.6148 3061.2410 3063.4811 3089.0167 3089.0428 3089.1532 3089.2519 3199.1131 3199.1221 3220.6142 3220.6272 3.2907 3.9979 4.2444 3.3209 1.6607 3.9455 2.9571 2.8767 1.9248 2.4553 1.4223 1.1790 1.2890 1.1739 1.1940 2.9017 3.4827 4.3257 2.6536 2.8153 2.8930 2.7918 2.3690 2.3601 4.0879 3.5443 2.4284 2.4223 3.3278 4.2331 4.1741 3.1699 3.1705 4.8442 4.7329 3.3659 3.5105 1.0694 3.9784 1.1673 3.0278 1.2295 1.3347 1.2756 1.3331 1.3324 1.3979 2.2459 2.2931 1.6121 1.6006 1.3398 4.8425 4.2732 1.4978 1.4478 1.2198 1.2264 1.4196 1.4193 1.4874 1.4658 2.7876 2.2972 4.9571 2.1551 1.6821 4.4609 5.0067 1.4285 1.3914 1.2797 1.4540 1.4106 1.2876 1.1035 1.1116 1.1863 4.0820 4.0338 1.3385 1.3946 1.6173 1.4821 3.0780 3.0539 1.2348 1.2347 1.5057 1.4970 2.3064 2.3521 1.0847 1.0743 1.0957 1.0955 1.0584 1.0476 1.0543 1.0765 1.1108 1.1109 1.1252 1.1467 1.2097 1.1865 4.6164 4.6244 5.2939 5.2936 1.0586 1.0397 1.0397 1.0423 1.0396 1.0562 1.0595 1.0587 1.0980 1.0591 1.0589 1.1015 1.0978 1.0977 1.0978 1.0977 1.1018 1.1031 1.1054 1.1050 1.0945 1.0945 1.0944 1.0943 1.0923 1.0923 1.1040 1.1040 0.0000 0.0006 0.0022 0.0025 0.0033 0.0078 0.0092 0.0175 0.0154 0.0210 0.0131 0.0135 0.0156 0.0164 0.0173 0.0541 0.0688 0.1671 0.1079 0.1304 0.1347 0.1377 0.1191 0.1193 0.3303 0.3272 0.2990 0.2984 0.4341 0.8294 0.8271 0.7209 0.7211 1.1553 1.1386 0.9789 1.0211 0.3333 1.2801 0.3784 1.0180 0.4227 0.4597 0.4576 0.5442 0.5440 0.6080 1.1550 1.2286 0.8905 0.8842 0.7561 2.8544 2.5340 0.8920 0.8833 0.7632 0.7687 0.9022 0.9021 0.9575 0.9437 1.8378 1.5692 3.4272 1.6884 1.3617 3.7814 4.2547 1.2399 1.2108 1.1263 1.2947 1.3427 1.2294 1.0631 1.0904 1.1708 4.1254 4.0807 1.3874 1.5132 1.7562 1.6181 3.5155 3.4883 1.4285 1.4285 1.7444 1.7347 2.7059 2.7650 1.3602 1.3525 1.3797 1.3868 1.3431 1.3294 1.3379 1.3719 1.4242 1.4244 1.4472 1.4876 1.5895 1.5609 6.4317 6.4431 7.7424 7.7421 5.4293 5.3430 5.3435 5.3655 5.3520 5.4389 5.5457 5.5454 5.7751 5.6155 5.6161 5.8791 5.8905 5.8906 5.8950 5.8950 5.9607 5.9972 6.1032 6.1098 6.1535 6.1536 6.1530 6.1533 6.5866 6.5867 6.7466 6.7466 0.1342 0.7745 1.1916 0.0000 0.0000 0.0000 0.1423 0.6713 0.0000 0.0000 0.0085 0.0000 0.0333 0.2535 0.0000 8.4135 0.0000 0.0000 2.8479 0.0000 0.4576 0.0000 0.0000 0.4633 22.7435 3.0105 0.0000 0.7548 0.0000 0.0000 2.6146 0.0003 0.1165 5.6586 0.0000 0.0001 0.5430 9.3035 0.0000 0.0000 29.6933 0.0008 132.8742 0.9873 0.0001 0.0622 0.0000 0.5349 0.0000 0.8422 0.0000 7.6283 9.9602 0.0000 0.0000 4.6621 31.5577 0.0000 0.0000 0.7363 13.2197 0.0006 5.4104 0.0000 0.0000 0.0000 0.0105 2.7639 0.0000 0.0000 9.9366 12.6091 0.0000 2.9947 0.0000 0.0000 0.7132 0.0000 61.1856 0.0000 4.0999 0.0000 0.0000 53.4628 4.8725 0.0006 0.0021 21.8977 32.9168 0.0024 169.8236 0.0000 10.5652 0.0000 0.0000 17.1995 0.0001 1.5726 0.0000 32.9974 23.3784 0.0001 0.0000 15.0878 0.0001 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