Gaussian 09 GINC-KIMIK2032 CBGUSER 000272069 EM64L-G09RevD.01 15-Mar-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 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,10,9,8,7,13,14,5,6,15,16,11,12,3,4,17,2,1/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.3,12.3,14.3,17.3/rA:46NCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s11;s12;s12;s13;s14;s1s15s16;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9971.inp" -scrdir="/scratch/" chk=000272069.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 000272069 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 18 19 3 4 7 20 5 8 21 6 11 22 6 23 24 25 26 9 27 28 10 29 30 10 31 32 33 34 12 35 36 13 14 15 37 16 38 17 39 17 40 41 42 43 44 45 46 1.4337 1.4909 1.4908 1.5537 1.5524 1.5336 1.1177 1.548 1.5391 1.1107 1.549 1.539 1.1146 1.5411 1.1029 1.1009 1.102 1.1022 1.533 1.1081 1.1068 1.5323 1.1079 1.1052 1.5337 1.1055 1.107 1.1055 1.1064 1.5029 1.1099 1.1081 1.4034 1.4019 1.3926 1.0894 1.3939 1.0893 1.4137 1.0875 1.4125 1.0873 1.1007 1.1043 1.1019 1.1043 1.1007 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 A93 17 17 18 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 11 3 3 3 6 6 23 4 4 4 5 5 25 2 2 2 9 9 27 3 3 3 10 10 29 7 7 7 10 10 31 8 8 8 9 9 33 4 4 4 12 12 35 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 1 1 1 41 41 42 1 1 1 44 44 45 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 4 7 20 7 20 20 5 8 21 8 21 21 6 11 22 11 22 22 6 23 24 23 24 24 5 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 41 42 43 42 43 43 44 45 46 45 46 46 115.667 115.7234 110.9078 104.3786 114.3632 107.4565 114.5263 108.3423 107.4547 103.605 113.4135 109.5743 110.6579 110.7684 108.7604 105.0641 112.0951 109.0268 112.8699 108.9057 108.7562 106.673 110.212 111.94 110.5401 111.4998 106.0324 107.2444 110.2837 111.3968 111.3243 110.7829 105.8651 113.6294 108.6992 109.6033 109.0627 109.6773 105.8712 111.9341 109.6094 109.6039 109.3219 110.123 106.0767 110.7567 109.9043 109.9219 110.2058 109.8003 106.1491 110.3102 109.9938 110.1453 110.1527 110.029 106.1296 111.842 109.3582 110.0328 109.6959 110.6885 104.9931 120.455 120.8696 118.6754 120.9784 119.6737 119.3479 120.9668 119.8458 119.1874 120.4575 119.1005 120.4354 120.4704 119.0033 120.5204 120.5163 120.713 118.4505 113.9809 109.3487 109.3582 108.5391 108.575 106.7897 109.3228 114.0044 109.3628 108.5653 106.7748 108.5592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 4 4 4 7 7 7 20 20 20 3 3 3 7 7 7 20 20 20 3 3 3 4 4 4 20 20 20 2 2 2 8 8 8 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 11 11 11 22 22 22 2 2 2 6 6 6 22 22 22 3 3 3 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 4 4 35 35 36 36 11 11 14 14 11 11 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 15 16 41 42 43 41 42 43 44 45 46 44 45 46 5 8 21 5 8 21 5 8 21 6 11 22 6 11 22 6 11 22 9 27 28 9 27 28 9 27 28 6 23 24 6 23 24 6 23 24 10 29 30 10 29 30 10 29 30 5 25 26 5 25 26 5 25 26 12 35 36 12 35 36 12 35 36 4 25 26 4 25 26 4 25 26 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 13 14 13 14 13 14 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 15 27.9338 -158.665 160.0784 -26.5203 63.1 -58.5698 -175.1768 -71.2521 167.0781 50.4711 58.8238 -62.8769 175.4009 -166.8518 71.4475 -50.2748 -36.4236 83.5988 -154.6699 -162.3339 -42.3114 79.4199 78.4849 -161.4927 -39.7614 31.4309 154.3621 -85.1685 157.2385 -79.8302 40.6391 -82.8526 40.0787 160.548 44.4706 -77.1598 167.5614 -75.9448 162.4249 47.146 163.6529 42.0225 -73.2563 27.6445 -92.3927 149.8593 -94.2379 145.725 27.977 145.0598 25.0226 -92.7254 49.3042 -72.1706 171.7924 165.23 43.7553 -72.2817 -72.8806 165.6447 49.6077 -14.2907 -135.6669 107.0855 -136.7222 101.9016 -15.3459 102.3917 -18.9845 -136.2321 173.5711 51.8576 -62.9748 -68.0264 170.2601 55.4277 52.9448 -68.7687 176.3989 -8.3824 112.3371 -130.1439 111.4431 -127.8374 -10.3184 -130.8741 -10.1546 107.3644 -53.1518 -175.1614 68.3599 68.2759 -53.7337 -170.2124 -176.202 61.7884 -54.6903 -58.3168 179.9753 63.3362 63.3234 -58.3845 -175.0236 179.4912 57.7833 -58.8558 59.8462 -178.54 -61.8757 -178.3209 -56.7071 59.9573 -61.737 59.8768 176.5411 -76.7427 103.2763 44.7762 -135.2048 160.1742 -19.8068 179.8228 -0.0957 -0.1958 179.8857 -179.8375 0.1337 0.1812 -179.8476 0.2749 179.3451 -179.8064 -0.7362 -0.2459 -179.3637 179.7827 0.6649 173.22 -0.3282 -5.8377 -179.3859 -173.2212 0.3138 5.8831 179.4182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12395 LenP2D= 39248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.94D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00085 0.00320 0.00494 0.00506 0.00537 0.00602 0.00715 0.00751 0.01383 0.01515 0.01519 0.01758 0.01913 0.02034 0.02046 0.02068 0.02103 0.02108 0.02124 0.02145 0.02357 0.02478 0.03625 0.03713 0.03931 0.04011 0.04100 0.04149 0.04242 0.04354 0.04619 0.04804 0.04833 0.04914 0.05160 0.05368 0.05450 0.05535 0.05637 0.05822 0.06215 0.06429 0.06921 0.06963 0.07034 0.07079 0.07098 0.07267 0.07307 0.07720 0.07973 0.08068 0.08236 0.08430 0.09394 0.09667 0.10119 0.11828 0.12054 0.13005 0.13871 0.14272 0.15755 0.15989 0.15999 0.16000 0.16006 0.16013 0.16052 0.16124 0.16259 0.16446 0.16719 0.18893 0.19340 0.22004 0.22153 0.23015 0.23749 0.24320 0.25013 0.25039 0.25067 0.26113 0.26528 0.27390 0.27631 0.27767 0.28035 0.28390 0.28829 0.29122 0.29287 0.31727 0.31827 0.32197 0.32358 0.32528 0.32661 0.32794 0.32836 0.32846 0.32931 0.32960 0.33015 0.33053 0.33086 0.33129 0.33192 0.33268 0.33389 0.33448 0.33468 0.33491 0.33550 0.33587 0.33632 0.33898 0.34109 0.34758 0.34895 0.34912 0.35481 0.37124 0.41024 0.41920 0.44470 0.44941 0.45766 0.46982 0.52528 RFO step: Lambda=-1.60988619D-07. 1 2 3 0.00194730 0.00000423 0.00000000 0.00000254 0.00000108 0.00000108 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 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 A91 A92 A93 D1 D2 D3 D4 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-1.58540 2.65357 -1.45751 0.61498 -1.53009 0.64202 2.71451 0.82337 -1.27921 2.98082 -1.29093 2.88967 0.86652 2.90290 0.80032 -1.22284 0.66566 -1.39845 2.80488 -1.43901 2.78006 0.70021 2.72420 0.66009 -1.41976 0.90334 -1.20572 3.04706 2.90494 0.79588 -1.23453 -1.22408 2.95004 0.91963 -0.04019 -2.14233 2.08410 -2.19469 1.98636 -0.07040 1.99862 -0.10352 -2.16028 3.01957 0.88445 -1.12487 -1.17592 2.97214 0.96282 0.93010 -1.20502 3.06884 -0.38946 1.70912 -2.50979 1.66834 -2.51626 -0.45199 -2.52803 -0.42944 1.63483 -0.92161 -3.05718 1.18439 1.18584 -0.94974 -2.99135 -3.07636 1.07125 -0.97036 -1.01216 3.13760 1.08942 1.10550 -1.02793 -3.07611 3.14007 1.00664 -1.04154 1.01121 -3.13889 -1.09346 3.13781 -1.01229 1.03314 -1.10689 1.02619 3.07162 -1.24537 1.87709 0.87588 -2.28485 2.91294 -0.24780 3.11865 -0.03020 -0.00475 3.12959 -3.11760 0.02980 0.00562 -3.13016 -0.00107 3.13590 -3.13545 0.00152 -0.00068 -3.13901 3.13513 -0.00320 -3.13897 0.00601 0.00731 -3.13089 3.13983 -0.00516 -0.00509 3.13312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000016 0.007690 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.763948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 17 18 19 3 4 7 20 5 8 21 6 11 22 6 23 24 25 26 9 27 28 10 29 30 10 31 32 33 34 12 35 36 13 14 15 37 16 38 17 39 17 40 41 42 43 44 45 46 1.4032 1.4658 1.4657 1.5576 1.5644 1.5491 1.1127 1.5513 1.5513 1.1096 1.5685 1.5559 1.1084 1.5618 1.1076 1.1063 1.1048 1.1054 1.5486 1.1101 1.1091 1.546 1.1095 1.1082 1.5467 1.1076 1.1094 1.1077 1.1105 1.5223 1.1102 1.1089 1.4191 1.4166 1.4076 1.0983 1.4099 1.0979 1.4316 1.094 1.4299 1.094 1.11 1.1104 1.1018 1.1104 1.11 1.1018 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A91 A92 A93 17 17 18 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 11 3 3 3 6 6 23 4 4 4 5 5 25 2 2 2 9 9 27 3 3 3 10 10 29 7 7 7 10 10 31 8 8 8 9 9 33 4 4 4 12 12 35 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 1 1 1 41 41 42 1 1 1 44 44 45 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 4 7 20 7 20 20 5 8 21 8 21 21 6 11 22 11 22 22 6 23 24 23 24 24 5 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 13 14 14 15 37 37 16 38 38 17 39 39 17 40 40 15 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.0133 119.9391 120.0401 104.5719 113.9382 107.3168 115.5195 106.9662 108.0507 102.4105 112.2847 110.2923 112.1693 111.5606 108.1029 105.3674 112.2717 108.9702 113.8525 108.9596 107.3232 104.8782 109.6407 112.4424 110.1772 112.5001 107.2112 106.3309 110.5679 111.2433 110.8864 111.5992 106.2851 113.2014 108.7973 109.8784 108.3039 110.1585 106.2412 112.096 109.6031 109.2202 108.7486 110.5062 106.507 111.017 109.6187 110.0823 110.4949 108.9026 106.6261 110.4849 110.2864 109.5507 110.3252 109.251 106.8658 113.9946 108.2366 108.3329 109.6831 109.7819 106.5308 121.1159 122.0047 116.8708 122.1141 119.2457 118.6388 122.1304 119.1788 118.69 120.8062 118.912 120.2812 120.783 118.8557 120.361 121.2935 121.4124 117.2938 111.8828 112.0499 109.4716 107.6773 107.7707 107.8123 112.0239 111.8808 109.478 107.6671 107.8324 107.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 18 18 19 19 17 17 17 19 19 19 17 17 17 18 18 18 4 4 4 7 7 7 20 20 20 3 3 3 7 7 7 20 20 20 3 3 3 4 4 4 20 20 20 2 2 2 8 8 8 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 11 11 11 22 22 22 2 2 2 6 6 6 22 22 22 3 3 3 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 4 4 35 35 36 36 11 11 14 14 11 11 13 13 12 12 37 37 12 12 38 38 13 13 39 39 14 14 40 1 1 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 15 16 41 42 43 41 42 43 44 45 46 44 45 46 5 8 21 5 8 21 5 8 21 6 11 22 6 11 22 6 11 22 9 27 28 9 27 28 9 27 28 6 23 24 6 23 24 6 23 24 10 29 30 10 29 30 10 29 30 5 25 26 5 25 26 5 25 26 12 35 36 12 35 36 12 35 36 4 25 26 4 25 26 4 25 26 10 31 32 10 31 32 10 31 32 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 13 14 13 14 13 14 15 37 15 37 16 38 16 38 17 39 17 39 17 40 17 40 1 16 1 16 1 15 1 -0.4687 179.3066 -179.4683 0.307 60.0265 -61.0204 179.424 -120.975 117.9781 -1.5774 60.8472 -60.1666 -179.5843 -118.1521 120.8341 1.4164 -39.6898 80.8239 -158.5415 -166.7342 -46.2205 74.4141 73.693 -165.7933 -45.1587 26.0599 150.514 -90.7333 152.1219 -83.424 35.3287 -87.5714 36.8827 155.6353 47.2032 -73.2502 170.8228 -73.9256 165.621 49.694 166.3601 45.9067 -70.0203 38.0762 -80.2018 160.6333 -82.5173 159.2046 40.0397 156.0311 37.7531 -81.4118 51.7593 -69.0928 174.5745 166.4546 45.6025 -70.7302 -70.131 169.0169 52.6842 -2.4361 -122.8834 119.2629 -125.8907 113.6621 -4.1916 114.3644 -6.0829 -123.9366 172.9881 50.6553 -64.4811 -67.3951 170.2722 55.1358 53.2709 -69.0619 175.8017 -22.1899 98.0514 -143.6619 95.7242 -144.0345 -25.7478 -144.7095 -24.4682 93.8185 -52.819 -175.1726 67.8435 67.9145 -54.4391 -171.4231 -176.2846 61.3618 -55.6221 -57.9817 179.7822 62.4269 63.363 -58.873 -176.2284 179.9338 57.6977 -59.6576 57.9337 -179.853 -62.6541 179.7773 -58.0094 59.1895 -63.4234 58.7899 175.9888 -71.3347 107.5673 50.2008 -130.8973 166.9315 -14.1665 178.6722 -1.7561 -0.284 179.2877 -178.6124 1.7381 0.3338 -179.3157 -0.0724 179.667 -179.6466 0.0928 -0.0275 -179.8214 179.6236 -0.1703 -179.8376 0.3781 0.4265 -179.3577 179.8864 -0.3296 -0.3228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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4.527305 5.502669 3.878262 5.046004 6.697414 5.226526 3.877292 6.276547 6.686507 2.684067 3.814699 0.000000 4.631517 4.966541 5.743059 3.779624 4.879782 3.676561 6.089868 6.728046 7.014356 7.625037 2.778911 2.174618 3.416636 1.097933 3.906403 2.163255 3.453315 5.923981 4.909102 4.756610 6.488268 4.385912 4.751988 5.599708 4.165000 2.795154 6.830478 5.852009 6.337894 7.470660 7.909185 6.647283 8.423365 8.227253 3.629639 2.422723 4.332833 0.000000 2.723967 6.673290 7.617761 5.285856 7.400271 5.888428 6.900295 7.679740 6.979263 7.985488 4.722173 3.450310 2.160350 3.902172 1.093973 3.445512 2.196738 2.530889 4.183055 7.168765 8.656406 4.705760 7.976562 7.961241 5.595996 5.861005 7.955398 6.339623 6.852821 8.596381 7.503621 6.040606 8.283023 8.943592 4.871824 5.581815 2.462930 5.000041 0.000000 2.725968 7.069906 7.789973 5.651000 6.855203 5.461448 8.058656 8.496892 8.730470 9.393790 4.732472 3.449571 3.902427 2.161831 3.446317 1.093990 2.196050 4.185107 2.533176 7.058155 8.664279 5.887993 6.905526 7.369969 5.512573 4.643417 8.934798 7.719062 7.860629 9.216526 9.584392 8.117769 10.021863 10.157504 5.456825 4.734864 5.000686 2.464988 4.369554 0.000000 2.143206 8.574017 9.291326 7.079834 8.821253 7.285842 8.971491 9.250827 8.928744 9.737343 6.640593 5.224995 4.197553 5.175789 2.862256 4.177233 2.819584 1.109957 3.293138 9.095308 10.374286 6.518967 9.412876 9.177156 6.768656 7.120880 10.055663 8.527511 8.292631 10.025824 9.514069 7.924601 9.916175 10.761481 6.997076 7.378234 4.675383 6.188614 2.316037 4.682631 0.000000 2.145590 8.866495 9.829060 7.442271 9.457684 7.904700 9.149260 9.967070 9.305420 10.324762 6.665489 5.240508 4.218957 5.181917 2.884010 4.178506 2.829042 1.110385 3.277142 9.242135 10.857981 6.979661 9.930939 9.988614 7.611340 7.664383 10.173702 8.515343 9.119439 10.853868 9.795929 8.375970 10.615440 11.277174 6.819764 7.340506 4.698113 6.189059 2.342241 4.674479 1.792611 0.000000 2.106943 9.890821 10.673555 8.376039 10.086734 8.531979 10.364526 10.788910 10.481406 11.332908 7.708840 6.206814 5.372590 5.835312 3.966167 4.577602 3.391955 1.101798 2.577274 10.275016 11.728864 7.961236 10.548463 10.473800 8.113268 8.180873 11.416668 9.849888 9.867150 11.568625 11.075116 9.523206 11.585513 12.323177 8.065642 8.289305 6.007407 6.736941 3.619290 4.739130 1.786748 1.787568 0.000000 2.145151 9.123964 9.941283 7.666331 9.095628 7.634257 9.925972 10.516970 10.494010 11.292345 6.670080 5.238267 5.180146 4.217789 4.178036 2.880280 2.826147 3.277924 1.110367 9.167057 10.860726 7.707813 9.214594 9.588233 7.555307 6.909178 10.846539 9.439695 9.788150 11.278209 11.242431 9.763076 11.827916 12.123787 7.188387 6.809837 6.187643 4.697534 4.672867 2.339444 4.170065 3.744934 3.348067 0.000000 2.143124 8.846997 9.415413 7.321577 8.431892 6.992465 9.774440 9.850835 10.177561 10.772055 6.649367 5.226631 5.175280 4.202891 4.177198 2.865214 2.819200 3.292336 1.110017 9.022519 10.381470 7.304870 8.649655 8.738960 6.708788 6.295838 10.747015 9.463900 9.034003 10.492378 11.016063 9.396508 11.221100 11.658657 7.364490 6.848934 6.187455 4.682759 4.680094 2.322105 3.784615 4.169342 3.358050 1.792529 0.000000 2.106909 10.025361 10.734934 8.492439 9.897231 8.392527 10.766339 11.085345 11.105577 11.850184 7.712342 6.206874 5.833858 5.374872 4.577639 3.966184 3.391349 2.577302 1.101784 10.238091 11.732475 8.337744 10.172828 10.260680 8.085936 7.789629 11.766412 10.320800 10.228907 11.800721 11.835061 10.251448 12.239892 12.775935 8.247228 8.027726 6.734884 6.010854 4.736924 3.621571 3.360188 3.345749 2.137834 1.787771 1.786943 0.000000 0.8948815 0.1454151 0.1382470 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= 235 235 237 237 237 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12313 LenP2D= 38905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 237 237 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.381845965097 -755.498516533282 -0.116670568185 -755.778529091794 -0.280012558512 -755.777491083996 0.001038007798 -755.798455822509 -0.020964738513 -755.799558202226 -0.001102379716 -755.799588659863 -0.000030457637 -755.799591469520 -0.000002809657 -755.799564255673 0.000027213847 -755.799564790950 -0.000000535277 -755.799564802049 -0.000000011099 -755.799565103518 -0.000000301469 -755.799565115168 -0.000000011650 -755.799565115870 -0.000000000702 -755.799565115958 -0.000000000088 -755.799565115959 -0.000000000001 -755.799565116 16 7.521808696505e+02 -4.613281462120e+03 1.675701744250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34715575e-01 1.22618384e-02 5.11855245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -0.000408490 -0.002630341 0.023235169 -0.000926328 -0.004662998 -0.000092755 -0.003009380 -0.005525195 -0.000275343 -0.004735125 0.000337576 -0.002458831 -0.006578686 -0.008042036 0.000368076 0.008531351 0.000641117 0.005301689 -0.001467431 0.002324984 -0.008348394 -0.001555718 0.000883606 0.001915245 -0.001182623 0.005676938 -0.000861377 -0.002119025 0.005496361 0.005949367 -0.003100918 0.004669800 -0.006561803 -0.007507798 -0.002988463 -0.008540095 -0.002330712 0.002168120 0.001058400 -0.000789634 -0.002734584 0.000128199 0.002733007 0.006019487 0.003194440 0.004964752 -0.005253990 0.002249309 0.019073443 0.002973797 -0.004134885 0.003736170 0.002234971 -0.015800316 0.003607743 0.002576707 -0.015901054 0.002785233 0.000850002 0.003173601 -0.000233753 0.001553102 0.001285629 -0.000111307 -0.002581737 -0.003295475 -0.000142513 -0.002180765 -0.001923679 -0.002335371 0.000288353 0.003368010 0.001642393 -0.000322850 0.001494037 0.001505065 -0.000873574 -0.002028957 -0.001623939 0.001021643 0.000049971 0.000861607 0.000125428 -0.001733459 0.001261972 0.001139979 -0.000029869 -0.000621041 -0.001991277 0.001079863 -0.000303968 0.001147155 -0.001264607 0.000679510 -0.000005742 0.002107393 -0.000403792 0.001390278 0.001328120 -0.001252031 -0.001194965 -0.002215892 -0.000408129 0.001559090 0.000980653 -0.001029197 -0.001740080 0.002993137 -0.003293045 0.004182630 -0.000994956 -0.002150883 -0.004225221 -0.001861648 0.000162941 0.003167846 0.000611328 0.001269266 -0.003105013 0.000210220 -0.004346211 -0.001500191 0.006223201 0.002107220 -0.000188203 0.001955120 0.001091567 -0.001435051 -0.000226823 0.001830143 0.000250967 0.001904901 -0.004462395 -0.001273853 0.006255836 0.000586058 0.001776189 0.000129306 0.023235169 0.004389972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.809523294670 -755.809566983937 -0.000043689266 -755.809567099642 -0.000000115705 -755.809567146562 -0.000000046920 -755.809567164996 -0.000000018434 -755.809567167302 -0.000000002306 -755.809567167291 0.000000000011 -755.809567167336 -0.000000000045 -755.809567167 8 7.516298930341e+02 -4.585580458147e+03 1.662254128988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274113. IVT= 200178 IEndB= 200178 NGot= 939524096 MDV= 492602924 LenX= 492602924 LenY= 492542947 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= 29890 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 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 -14.011345 -9.930978 -9.924354 -9.924154 -9.885914 -9.885774 -9.885472 -9.884747 -9.883870 -9.882117 -9.881990 -9.880716 -9.880645 -9.879561 -9.879247 -9.878950 -9.876322 -9.874943 -9.871796 -0.856655 -0.762147 -0.751405 -0.706095 -0.685328 -0.667342 -0.663004 -0.645932 -0.634522 -0.619832 -0.590758 -0.555043 -0.537513 -0.531375 -0.513388 -0.500962 -0.480668 -0.463843 -0.454511 -0.428111 -0.417819 -0.406730 -0.401426 -0.395738 -0.390908 -0.386868 -0.376337 -0.372709 -0.366502 -0.360512 -0.358403 -0.345939 -0.340566 -0.333209 -0.327712 -0.319721 -0.313476 -0.306555 -0.304637 -0.298961 -0.295027 -0.278451 -0.277759 -0.269687 -0.262013 -0.254428 -0.245135 -0.240347 -0.239931 -0.227369 -0.207286 -0.148837 -0.020194 -0.002019 0.076114 0.083472 0.085471 0.090902 0.095294 0.100106 0.101849 0.108516 0.112080 0.121570 0.126674 0.132585 0.136671 0.142173 0.144233 0.146265 0.147007 0.148614 0.149489 0.154486 0.162705 0.168148 0.174298 0.176443 0.177537 0.188566 0.194036 0.196917 0.201575 0.206657 0.209628 0.210612 0.214459 0.219559 0.221301 0.226652 0.232718 0.239340 0.242299 0.244148 0.251981 0.257057 0.258048 0.264981 0.277887 0.290023 0.297040 0.305281 0.310074 0.314189 0.319504 0.321345 0.330043 0.333116 0.336948 0.340155 0.342939 0.349930 0.354969 0.366105 0.368410 0.369823 0.378583 0.382786 0.396313 0.397857 0.402497 0.414083 0.417154 0.423719 0.431123 0.440240 0.443748 0.451498 0.453588 0.455896 0.462943 0.470596 0.475386 0.479098 0.492446 0.502495 0.510370 0.518307 0.528647 0.537138 0.541962 0.559151 0.562415 0.572410 0.583627 0.595711 0.635958 0.648974 0.651718 0.664106 0.685377 0.691352 0.701999 0.748408 0.751826 0.755744 0.771585 0.784875 0.805673 0.820993 0.847444 0.870701 0.892374 0.916698 0.935255 0.955703 0.966682 0.970105 0.988262 0.992704 1.003623 1.027767 1.032370 1.036996 1.055047 1.058847 1.065448 1.075858 1.081868 1.100471 1.107821 1.113674 1.124146 1.132148 1.135002 1.145883 1.163316 1.169869 1.177155 1.190639 1.201037 1.210736 1.242795 1.287442 1.294111 1.308613 1.322707 1.329429 1.391996 1.415388 1.448005 1.455716 1.483969 1.505305 1.545489 1.576652 22.347362 22.475613 22.531604 22.562891 22.575411 22.590536 22.598331 22.623131 22.643871 22.656000 22.675627 22.685618 22.703655 22.719243 22.728435 22.735536 22.759112 22.810836 31.564926 22.047536 15.957327 15.958009 15.958054 15.954993 15.953691 15.955856 15.954652 15.954703 15.958412 15.958469 15.957631 15.956447 15.958734 15.958217 15.957754 15.957729 15.957787 15.957759 1.823111 1.313257 1.458970 1.362966 1.450474 1.461797 1.462508 1.565456 1.478576 1.435636 1.517657 1.516644 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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 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15905 0.83126 0.80475 0.69808 0.96492 0.93259 1.20465 0.11449 0.04380 0.40134 1.17435 0.81403 0.71920 0.60975 0.84999 0.87316 0.88515 0.03108 0.05340 0.06124 1.17436 0.81407 0.72187 0.58055 0.89124 0.85866 0.85545 0.14036 0.05996 0.02687 1.17437 0.81404 0.72426 0.57511 0.85528 0.89062 0.85361 0.04551 0.11032 0.02346 1.17433 0.81417 0.72349 0.64407 0.84709 0.88844 0.91174 0.08542 0.15759 0.24337 1.17431 0.81418 0.72230 0.64518 0.87472 0.87553 0.89989 0.13121 0.16862 0.20023 1.17430 0.81419 0.72170 0.65437 0.90863 0.86442 0.88226 0.19268 0.09348 0.16274 1.17430 0.81421 0.72268 0.63789 0.90572 0.86878 0.88056 0.19499 0.08951 0.16493 1.17430 0.81427 0.72287 0.62441 0.89235 0.88660 0.87293 0.16553 0.15846 0.09294 1.17431 0.81425 0.72320 0.62717 0.88440 0.87744 0.88978 0.15648 0.10107 0.13227 1.17428 0.81407 0.72030 0.71508 0.86534 0.92321 0.88179 0.10162 0.30200 0.17502 1.17436 0.81399 0.75048 0.39416 0.88886 0.90383 0.79871 -0.12362 -0.31494 0.14959 1.17439 0.81398 0.74841 0.56798 0.90803 0.92316 0.78067 0.14028 0.13561 0.23278 1.17440 0.81399 0.74979 0.57018 0.90511 0.92252 0.78101 0.11784 0.18414 0.25143 1.17431 0.81409 0.74427 0.53901 0.90387 0.91094 0.81900 0.05291 0.13587 0.27221 1.17431 0.81409 0.74415 0.53635 0.91408 0.90232 0.81790 0.10071 0.10335 0.26062 1.17441 0.81410 0.76453 0.33124 0.82673 0.94007 0.80010 -0.06478 -0.14402 0.16077 1.17426 0.81439 0.73326 0.70287 0.92879 0.81873 0.93643 0.21530 0.11257 0.21077 1.17426 0.81439 0.73328 0.70277 0.88044 0.85467 0.94885 0.18036 0.13838 0.21991 0.51824 0.28714 0.51894 0.26121 0.52061 0.24450 0.51574 0.27371 0.51508 0.27737 0.51699 0.26241 0.51634 0.25875 0.51406 0.28993 0.51490 0.28981 0.51546 0.27578 0.51561 0.28575 0.51532 0.28673 0.51474 0.29023 0.51526 0.28979 0.51360 0.29989 0.51323 0.27750 0.51439 0.27992 0.51729 0.26043 0.51757 0.26022 0.51875 0.25048 0.51862 0.25032 0.51125 0.25820 0.51106 0.25894 0.51367 0.27290 0.51104 0.25892 0.51116 0.25796 0.51370 0.27307 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 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 -0.154926 -0.071351 -0.123386 -0.066576 -0.489705 -0.506179 -0.468779 -0.453559 -0.404664 -0.380365 -0.672715 0.564578 -0.425275 -0.470413 -0.366471 -0.367890 0.396857 -0.647375 -0.647304 0.194616 0.219844 0.234885 0.210551 0.207553 0.220605 0.224907 0.196003 0.195295 0.208763 0.198635 0.197946 0.195030 0.194952 0.186511 0.209267 0.205693 0.222283 0.222210 0.230767 0.231059 0.230548 0.230000 0.213426 0.230034 0.230881 0.213234 0.00000 7.81844942e-01 1.21325203e-01 2.94182256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9873 0.3084 0.7477 2.1455 -95.7284 -112.0211 -120.2908 0.9841 6.5727 2.0875 13.6184 -2.6743 -10.9440 0.9841 6.5727 2.0875 159.2838 -5.2831 -4.1745 21.8287 0.3165 27.2534 -6.2876 -1.7395 -5.4680 4.6930 -8126.6040 -1206.9151 -718.1154 135.2581 215.5399 104.1938 24.8363 0.5406 8.5745 -1656.8488 -1657.4943 -320.7352 27.3910 10.2236 39.3803 0 -755.8095672 8.303E-9 3.879E-5 10.1249395,-1.9883088,-8.1366307,0.7316388,4.8866359,1.5520075 C01 [X(C18H27N1)] 0.7818449 0.1213252 0.2941823 @ 0.000243155 0.000009172 0.000040979 0.000052675 -0.000033596 -0.000020229 -0.000044455 0.000005659 0.000090739 -0.000020427 -0.000000678 -0.000069610 0.000033579 0.000000285 -0.000061434 -0.000072053 0.000038814 0.000014609 -0.000019445 0.000019199 0.000034782 -0.000017782 -0.000031594 -0.000037810 -0.000042482 -0.000052113 0.000051530 0.000057404 0.000000464 -0.000010793 -0.000078396 0.000028563 0.000095013 0.000090977 0.000020514 0.000015776 -0.000030984 0.000008078 -0.000015303 0.000000700 -0.000023477 -0.000029361 0.000026653 0.000046365 0.000020502 0.000004151 -0.000047205 -0.000011461 -0.000175902 0.000002212 -0.000057443 -0.000082698 -0.000017757 0.000009075 -0.000077310 0.000020899 -0.000015847 -0.000027350 0.000020333 -0.000010843 0.000010000 -0.000009835 -0.000018658 0.000010047 0.000007799 0.000013817 0.000015551 0.000011914 -0.000011217 -0.000012634 -0.000024557 -0.000002740 0.000032129 -0.000026569 -0.000005374 0.000034488 -0.000022564 -0.000001333 0.000008049 0.000014690 -0.000022952 0.000008398 0.000016951 0.000002505 0.000012300 -0.000015526 -0.000007581 0.000008930 -0.000014063 0.000008031 0.000004216 0.000008586 0.000011888 0.000011270 0.000009827 0.000018705 -0.000013910 -0.000000736 0.000013628 -0.000010324 -0.000004487 0.000017501 0.000014587 0.000014068 -0.000020930 0.000000765 0.000007865 -0.000028261 -0.000023252 -0.000013751 0.000014057 -0.000019659 0.000021463 -0.000003676 0.000011670 -0.000018479 0.000007576 0.000017119 0.000034323 -0.000005349 -0.000000026 -0.000015886 0.000012686 0.000015929 0.000019168 0.000007464 0.000013349 0.000001427 0.000000935 0.000016602 -0.000001207 -0.000017829 0.000000028 -0.000012650 -0.000006974 0.000014366 -0.000001908 -0.000008788 230.19929999999988 AuxInfo=1/0/N:18,19,10,9,8,7,13,14,5,6,15,16,11,12,3,4,17,2,1/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.3,12.3,14.3,17.3/rA:46NCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s11;s12;s12;s13;s14;s1s15s16;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272069 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,10,9,8,7,13,14,5,6,15,16,11,12,3,4,17,2,1/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.3,12.3,14.3,17.3/rA:46NCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s11;s12;s12;s13;s14;s1s15s16;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10768.inp" -scrdir="/scratch/" chk=000272069-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 000272069 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000058 0.060285 0.020229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.752609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.8868770209 244 564 244 71 71 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 46 46 46 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,10,9,8,7,13,14,5,6,15,16,11,12,3,4,17,2,1/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.3,12.3,14.3,17.3/rA:46NCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s11;s12;s12;s13;s14;s1s15s16;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.110123 0.000000 8.912016 1.557621 0.000000 6.587078 1.564419 2.469766 0.000000 8.245263 2.423051 1.551259 2.505364 0.000000 6.694840 2.491576 2.467749 1.568452 1.561801 0.000000 8.743300 1.549080 2.604591 2.633469 3.850132 3.871461 0.000000 9.224437 2.581718 1.551289 3.179424 2.574690 3.196422 2.991689 0.000000 9.056790 2.586122 3.014965 3.306527 4.333690 4.347485 1.548611 2.540839 0.000000 9.878280 2.998459 2.569194 3.860450 3.937665 4.392524 2.551176 1.545968 1.546687 0.000000 5.820531 2.591034 3.821903 1.555945 3.704715 2.618156 3.395184 4.702057 4.369319 5.219590 0.000000 4.298468 3.960855 5.014916 2.581660 4.637218 3.217191 4.693919 5.677934 5.398756 6.268450 1.522348 0.000000 3.755076 4.654332 5.712290 3.276300 5.524849 4.059868 5.046374 6.046214 5.431708 6.436843 2.562052 1.419076 0.000000 3.756691 4.966824 5.839048 3.597054 5.121336 3.715431 5.919173 6.623239 6.686508 7.413781 2.571074 1.416649 2.416181 0.000000 2.470855 6.008874 6.961232 4.561503 6.620612 5.084061 6.425684 7.203537 6.693125 7.649302 3.866976 2.473644 1.407610 2.808584 0.000000 2.470785 6.258523 7.068292 4.801195 6.285215 4.811443 7.141020 7.700841 7.758800 8.498190 3.874898 2.473743 2.808841 1.409932 2.443621 0.000000 1.403166 6.735567 7.593085 5.229223 6.982734 5.432682 7.391038 7.986965 7.791925 8.631796 4.417415 2.895304 2.468778 2.469002 1.431594 1.429867 0.000000 1.465796 8.834276 9.656780 7.335547 9.139199 7.579789 9.272997 9.779015 9.400612 10.283997 6.672415 5.188543 4.287926 4.953515 2.880343 3.808048 2.484957 0.000000 1.465676 9.012056 9.736232 7.492140 8.888430 7.391315 9.801389 10.163876 10.215787 10.953614 6.677165 5.188586 4.952342 4.290242 3.808060 2.880329 2.483923 2.539242 0.000000 8.390278 1.112714 2.167049 2.168287 2.730964 2.931813 2.169327 3.504458 3.513093 3.927271 2.626593 4.121659 5.047378 4.959317 6.405197 6.337221 6.992985 9.233566 9.184432 0.000000 9.927710 2.203656 1.109569 3.430100 2.214182 3.429234 2.984251 2.169636 3.504971 2.876749 4.612553 5.922180 6.696364 6.701577 7.980846 7.986907 8.589670 10.709262 10.713028 2.412844 0.000000 6.353077 2.191673 2.962876 1.108432 3.201221 2.195076 2.716815 3.127442 2.902058 3.596704 2.162559 2.751198 2.932629 3.940079 4.166707 4.937185 5.059962 6.902166 7.410588 3.053523 3.998918 0.000000 8.606296 2.821701 2.188164 3.057110 1.107555 2.204358 4.309533 3.499767 5.073123 4.745742 3.902867 4.916301 6.003172 5.217508 7.105529 6.449154 7.329627 9.620521 9.126316 2.674232 2.426042 3.966531 0.000000 8.705577 3.409292 2.222775 3.421729 1.106335 2.232861 4.713721 2.721854 4.930094 4.240321 4.686325 5.447568 6.244765 5.830069 7.224410 6.865964 7.528979 9.574239 9.294468 3.803094 2.732436 3.919481 1.782076 0.000000 6.421260 3.265329 3.047636 2.213202 2.211386 1.104830 4.441197 3.264549 4.564008 4.504944 3.311036 3.534118 4.068496 4.005797 4.902351 4.850484 5.272490 7.195014 7.156728 3.910939 4.081570 2.319403 3.057484 2.418592 0.000000 6.234412 3.246190 3.374811 2.222235 2.220844 1.105396 4.680545 4.271191 5.337365 5.467382 2.629180 2.966920 4.045872 3.049282 4.930930 4.143910 4.999597 7.283562 6.753734 3.372737 4.198463 2.964969 2.395466 2.821891 1.768469 0.000000 9.759581 2.177170 2.951971 3.554147 4.323443 4.651491 1.110065 3.452226 2.170301 2.839553 4.216737 5.617403 6.066959 6.777965 7.461393 8.058524 8.390509 10.324507 10.780606 2.397053 2.909581 3.790160 4.604484 5.165695 5.315881 5.415093 0.000000 8.270820 2.190463 3.548351 2.817255 4.585705 4.293130 1.109097 3.980547 2.193649 3.513765 3.085285 4.290335 4.527730 5.586637 5.905045 6.762122 6.930093 8.750796 9.373316 2.571077 3.991127 2.818895 4.978302 5.526417 4.870293 4.955640 1.775109 0.000000 8.388101 2.900990 2.189151 2.923219 2.711034 2.833379 3.389474 1.109497 2.794741 2.173389 4.462926 5.175012 5.390007 6.103774 6.430099 7.046716 7.217289 8.880159 9.352236 3.925097 3.084495 2.603208 3.785900 2.772460 2.566369 3.926475 4.111841 4.188243 0.000000 10.018165 3.529724 2.183209 4.134445 2.902383 3.826013 4.004974 1.108174 3.508875 2.195078 5.664981 6.606575 7.017079 7.439869 8.114746 8.488181 8.820781 10.593122 10.891426 4.316840 2.445562 4.141728 3.753528 2.648939 3.796066 4.836189 4.297377 5.038606 1.776999 0.000000 9.753761 3.532845 4.027856 4.301488 5.410179 5.435105 2.185599 3.508126 1.107615 2.195148 5.186551 6.191880 6.094671 7.536375 7.327829 8.578905 8.517395 9.990074 10.975921 4.325691 4.354640 3.850358 6.100731 6.001153 5.646222 6.400562 2.463580 2.536492 3.802502 4.361613 0.000000 8.199823 2.905969 3.408693 3.064654 4.444778 4.110346 2.192915 2.797726 1.109423 2.175971 4.103873 4.861002 4.675456 6.174027 5.840664 7.111527 6.996649 8.453198 9.409951 3.933534 4.153661 2.323066 5.301125 4.993616 4.119952 5.086833 3.091635 2.507759 2.592853 3.804938 1.777870 0.000000 10.278633 4.027294 3.528444 4.681342 4.749255 5.126697 3.515100 2.191879 2.193007 1.107653 6.064719 6.963865 6.957661 8.124642 8.068318 9.105979 9.107774 10.560163 11.402093 5.004860 3.860760 4.221242 5.645841 4.870003 5.027795 6.228324 3.832509 4.360413 2.506656 2.525533 2.528298 2.509704 0.000000 10.803747 3.348099 2.832694 4.526323 4.319925 5.044764 2.808665 2.184532 2.181282 1.110480 5.802353 7.002388 7.290607 8.122114 8.562329 9.289925 9.517302 11.263788 11.846881 4.048858 2.696003 4.457926 4.941982 4.632861 5.313189 6.067067 2.644751 3.831203 3.092722 2.528173 2.520745 3.091787 1.781515 0.000000 6.289665 2.739269 4.211217 2.175939 4.450450 3.548367 3.036189 5.022875 4.113061 5.217055 1.110214 2.165330 2.803181 3.344757 4.160640 4.549311 4.910482 7.001461 7.248692 2.726884 4.894184 2.534222 4.645775 5.477688 4.218835 3.702234 3.792197 2.404071 4.889695 6.062317 4.740272 3.928258 6.068536 5.727137 0.000000 6.292182 2.851144 3.960515 2.176211 3.645185 2.808178 3.878032 5.120290 5.057249 5.761184 1.108862 2.165581 3.457801 2.667473 4.633049 4.072589 4.912547 7.305113 6.949530 2.464194 4.575512 3.073016 3.519353 4.666926 3.712112 2.515996 4.489704 3.667717 5.032230 5.984693 5.890263 4.967068 6.698431 6.197373 1.778400 0.000000 4.629423 4.390609 5.510052 3.214769 5.614272 4.280590 4.463804 5.671105 4.683569 5.820672 2.764201 2.177847 1.098322 3.417044 2.160935 3.907036 3.453339 4.905680 5.922466 4.920089 6.478880 2.612065 6.196280 6.351494 4.273137 4.527306 5.502668 3.878262 5.046004 6.697414 5.226526 3.877293 6.276547 6.686507 2.684067 3.814700 0.000000 4.631517 4.966542 5.743059 3.779624 4.879782 3.676561 6.089868 6.728046 7.014356 7.625037 2.778911 2.174619 3.416636 1.097933 3.906403 2.163255 3.453315 5.923982 4.909102 4.756610 6.488268 4.385913 4.751988 5.599709 4.165000 2.795155 6.830478 5.852010 6.337894 7.470659 7.909185 6.647283 8.423365 8.227254 3.629640 2.422723 4.332833 0.000000 2.723968 6.673290 7.617761 5.285857 7.400270 5.888428 6.900295 7.679740 6.979263 7.985487 4.722172 3.450310 2.160350 3.902172 1.093974 3.445512 2.196738 2.530890 4.183056 7.168764 8.656406 4.705760 7.976562 7.961241 5.595995 5.861005 7.955397 6.339623 6.852821 8.596381 7.503620 6.040607 8.283023 8.943593 4.871824 5.581814 2.462929 5.000041 0.000000 2.725967 7.069907 7.789973 5.651000 6.855203 5.461449 8.058656 8.496892 8.730470 9.393789 4.732472 3.449571 3.902427 2.161831 3.446317 1.093990 2.196049 4.185107 2.533175 7.058155 8.664279 5.887994 6.905527 7.369969 5.512573 4.643418 8.934798 7.719062 7.860629 9.216525 9.584392 8.117769 10.021864 10.157504 5.456825 4.734865 5.000686 2.464989 4.369554 0.000000 2.143207 8.574017 9.291325 7.079835 8.821253 7.285843 8.971490 9.250827 8.928744 9.737343 6.640592 5.224995 4.197553 5.175789 2.862256 4.177234 2.819585 1.109957 3.293140 9.095308 10.374286 6.518967 9.412876 9.177155 6.768656 7.120880 10.055662 8.527511 8.292631 10.025824 9.514069 7.924601 9.916175 10.761481 6.997076 7.378234 4.675383 6.188615 2.316037 4.682631 0.000000 2.145590 8.866496 9.829060 7.442271 9.457684 7.904701 9.149260 9.967070 9.305421 10.324762 6.665488 5.240508 4.218957 5.181917 2.884011 4.178506 2.829042 1.110385 3.277143 9.242135 10.857981 6.979661 9.930939 9.988615 7.611340 7.664384 10.173702 8.515344 9.119439 10.853868 9.795929 8.375971 10.615441 11.277175 6.819764 7.340506 4.698113 6.189059 2.342241 4.674479 1.792612 0.000000 2.106943 9.890821 10.673555 8.376040 10.086733 8.531980 10.364526 10.788909 10.481406 11.332908 7.708839 6.206814 5.372590 5.835312 3.966168 4.577602 3.391955 1.101798 2.577275 10.275015 11.728864 7.961236 10.548463 10.473799 8.113268 8.180873 11.416668 9.849888 9.867150 11.568625 11.075116 9.523206 11.585514 12.323178 8.065642 8.289305 6.007407 6.736942 3.619291 4.739129 1.786748 1.787568 0.000000 2.145151 9.123964 9.941283 7.666331 9.095628 7.634257 9.925972 10.516969 10.494009 11.292344 6.670080 5.238267 5.180145 4.217788 4.178036 2.880280 2.826147 3.277924 1.110366 9.167056 10.860725 7.707813 9.214594 9.588233 7.555306 6.909178 10.846538 9.439695 9.788150 11.278208 11.242430 9.763076 11.827916 12.123787 7.188386 6.809837 6.187642 4.697534 4.672867 2.339443 4.170066 3.744934 3.348067 0.000000 2.143124 8.846997 9.415413 7.321578 8.431892 6.992466 9.774440 9.850835 10.177561 10.772055 6.649367 5.226631 5.175280 4.202892 4.177198 2.865214 2.819199 3.292336 1.110017 9.022519 10.381470 7.304870 8.649655 8.738960 6.708787 6.295839 10.747015 9.463900 9.034003 10.492378 11.016063 9.396508 11.221101 11.658658 7.364490 6.848935 6.187455 4.682760 4.680094 2.322105 3.784615 4.169342 3.358049 1.792529 0.000000 2.106910 10.025361 10.734934 8.492440 9.897230 8.392527 10.766339 11.085345 11.105577 11.850184 7.712342 6.206874 5.833858 5.374872 4.577640 3.966185 3.391349 2.577303 1.101784 10.238091 11.732475 8.337744 10.172828 10.260680 8.085936 7.789630 11.766412 10.320801 10.228907 11.800721 11.835061 10.251449 12.239893 12.775935 8.247228 8.027727 6.734885 6.010854 4.736925 3.621571 3.360189 3.345750 2.137835 1.787771 1.786942 0.000000 C18H27N 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,10,9,8,7,13,14,5,6,15,16,11,12,3,4,17,2,1/E:(1,2)(7,8)(11,12)/CRV:7.3,8.3,11.3,12.3,14.3,17.3/rA:46NCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s7;s8s9;s4;s11;s12;s12;s13;s14;s1s15s16;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8948815 0.1454151 0.1382470 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= 14196 NPrTT= 70605 LenC2= 12313 LenP2D= 38905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 237 237 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.408128327149 -755.519421432003 -0.111293104854 -755.787872829336 -0.268451397333 -755.785156196264 0.002716633072 -755.807629068496 -0.022472872232 -755.809372026539 -0.001742958043 -755.809403882506 -0.000031855967 -755.809408493376 -0.000004610870 -755.809599291807 -0.000190798432 -755.809599894302 -0.000000602495 -755.809600034179 -0.000000139877 -755.809600335269 -0.000000301090 -755.809600354177 -0.000000018908 -755.809600355382 -0.000000001205 -755.809600355526 -0.000000000144 -755.809600355568 -0.000000000042 -755.809600355521 0.000000000047 -755.809600356 17 7.516296937725e+02 -4.585580026442e+03 1.662253855293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274525. IVT= 200590 IEndB= 200590 NGot= 939524096 MDV= 492602512 LenX= 492602512 LenY= 492542535 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= 29890 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087272. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.73D+02 1.35D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.02D+02 2.39D+00. 138 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.34D-01 8.08D-02. 138 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-04 1.49D-03. 63 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 7.12D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 3.70D-13 6.30D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.62D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 620 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.013 1.394 185.007 17.956 -4.834 147.298 404.397 0.625 343.460 50.098 -22.887 251.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4082.100S 2018-03-15T02:46:20.000+01:00 -14.01135 -9.93099 -9.92436 -9.92415 -9.88592 -9.88578 -9.88548 -9.88475 -9.88388 -9.88212 -9.88199 -9.88071 -9.88065 -9.87957 -9.87925 -9.87895 -9.87633 -9.87494 -9.87180 -0.85666 -0.76215 -0.75141 -0.70610 -0.68533 -0.66734 -0.66301 -0.64593 -0.63452 -0.61983 -0.59076 -0.55504 -0.53751 -0.53138 -0.51339 -0.50096 -0.48067 -0.46384 -0.45451 -0.42811 -0.41783 -0.40673 -0.40142 -0.39574 -0.39092 -0.38687 -0.37634 -0.37271 -0.36650 -0.36051 -0.35840 -0.34594 -0.34057 -0.33321 -0.32771 -0.31972 -0.31348 -0.30656 -0.30464 -0.29896 -0.29503 -0.27845 -0.27776 -0.26969 -0.26202 -0.25443 -0.24514 -0.24035 -0.23993 -0.22737 -0.20729 -0.14884 -0.02020 -0.00202 0.07611 0.08347 0.08547 0.09090 0.09529 0.10010 0.10184 0.10851 0.11207 0.12156 0.12668 0.13258 0.13666 0.14217 0.14421 0.14623 0.14701 0.14860 0.14947 0.15449 0.16270 0.16815 0.17430 0.17644 0.17753 0.18857 0.19403 0.19692 0.20157 0.20665 0.20963 0.21061 0.21446 0.21956 0.22129 0.22665 0.23271 0.23934 0.24229 0.24414 0.25197 0.25705 0.25804 0.26497 0.27788 0.29001 0.29703 0.30527 0.31007 0.31415 0.31950 0.32134 0.33006 0.33312 0.33694 0.34014 0.34292 0.34993 0.35497 0.36611 0.36841 0.36981 0.37859 0.38277 0.39630 0.39786 0.40249 0.41408 0.41717 0.42371 0.43110 0.44023 0.44371 0.45150 0.45358 0.45587 0.46293 0.47059 0.47538 0.47909 0.49244 0.50249 0.51037 0.51830 0.52864 0.53713 0.54195 0.55914 0.56241 0.57238 0.58362 0.59570 0.63597 0.64898 0.65172 0.66410 0.68542 0.69136 0.70197 0.74842 0.75181 0.75572 0.77158 0.78487 0.80562 0.82099 0.84744 0.87067 0.89236 0.91670 0.93526 0.95569 0.96668 0.97010 0.98826 0.99270 1.00362 1.02776 1.03236 1.03699 1.05504 1.05884 1.06548 1.07585 1.08187 1.10047 1.10782 1.11368 1.12414 1.13215 1.13498 1.14588 1.16330 1.16987 1.17716 1.19064 1.20103 1.21073 1.24280 1.28744 1.29411 1.30861 1.32271 1.32942 1.39200 1.41538 1.44801 1.45571 1.48397 1.50530 1.54549 1.57663 22.34736 22.47561 22.53160 22.56289 22.57541 22.59053 22.59832 22.62313 22.64387 22.65600 22.67562 22.68561 22.70365 22.71924 22.72844 22.73554 22.75911 22.81083 31.56492 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 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 -0.154897 -0.071346 -0.123219 -0.066530 -0.489839 -0.506138 -0.468675 -0.453586 -0.404679 -0.380512 -0.672751 0.564580 -0.425320 -0.470361 -0.366443 -0.367911 0.396860 -0.647435 -0.647329 0.194538 0.219834 0.234834 0.210559 0.207582 0.220597 0.224904 0.195991 0.195277 0.208774 0.198643 0.197951 0.195041 0.194980 0.186561 0.209266 0.205701 0.222285 0.222211 0.230768 0.231071 0.230556 0.230002 0.213441 0.230037 0.230882 0.213243 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 N C C C C C C C C C C C C C C C C C C -0.154897 0.123192 0.096615 0.168304 -0.071697 -0.060637 -0.077407 -0.046169 -0.011687 0.001030 -0.257784 0.564580 -0.203035 -0.248150 -0.135675 -0.136839 0.396860 0.026564 0.026834 0.00000 -7.79602097e-01 1.31119118e-01 -2.95451307e-01 2.68013188e+02 1.39360245e+00 1.85006821e+02 1.79560746e+01 -4.83351563e+00 1.47297528e+02 -1.7883 -0.0006 0.0005 0.0007 6.8930 21.6555 27.9651 34.4726 38.5983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7554 34.4025 38.0967 62.3148 77.8413 83.6668 112.7840 144.9678 145.9265 189.0386 205.7868 215.0236 225.6865 287.0323 311.9301 324.4064 349.3101 356.1814 376.9806 406.8970 416.6255 432.7555 468.6276 475.0227 512.5140 541.5219 566.4946 617.0538 637.1953 662.4211 697.5420 729.3785 769.2425 777.6384 800.1502 805.0404 806.2852 823.4030 847.1025 854.9050 887.8000 907.2473 919.5278 923.1018 936.6263 945.4339 948.6345 966.5731 998.7208 1000.4586 1025.9852 1047.2622 1052.5695 1057.3687 1061.9729 1081.4566 1096.1867 1109.7096 1112.8105 1113.6188 1121.1766 1138.8619 1149.8388 1164.4904 1165.7602 1198.9585 1203.6659 1209.1353 1226.4362 1238.5443 1245.8867 1257.1832 1266.4611 1267.2885 1288.6315 1294.6802 1303.3204 1310.8431 1314.9433 1323.9158 1330.5116 1335.4854 1338.2484 1343.7767 1355.0416 1356.4284 1358.8018 1380.9905 1423.4654 1436.9001 1459.6779 1459.7679 1461.9266 1462.7969 1465.6755 1469.3234 1471.5769 1473.0333 1477.9718 1485.7726 1495.4050 1508.0679 1527.0262 1567.0819 1635.4270 2928.1530 2934.6343 2937.4367 2953.9190 2959.9166 2960.6114 2964.8511 2967.2336 2971.0688 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