Gaussian 09 GINC-KIMIK2029 CBGUSER 000198945 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 363.7554999999997 0 1 AuxInfo=1/0/N:20,18,19,7,16,17,24,25,22,23,6,10,8,9,13,11,12,15,26,14,21,1,4,5,3,2/E:(2,3)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3/rA:53ClSONNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s3s8;s3s9;s5;s5;s2s13;s14;s14;s16;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25289.inp" -scrdir="/scratch/" chk=000198945.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 000198945 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 15 21 11 12 6 8 9 10 13 14 7 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 15 41 42 16 17 43 44 18 45 19 46 20 47 20 48 49 22 23 24 50 25 51 26 52 26 53 1.7254 1.8134 1.7593 1.4428 1.4417 1.5016 1.5005 1.5014 1.4865 1.4901 1.4181 1.5368 1.1127 1.1119 1.5394 1.1057 1.1102 1.5361 1.1111 1.1132 1.5375 1.1112 1.1105 1.1199 1.1107 1.1043 1.1039 1.1038 1.1044 1.5302 1.116 1.1131 1.4173 1.4144 1.1076 1.1098 1.3913 1.091 1.3945 1.0871 1.3998 1.0899 1.397 1.09 1.0851 1.3968 1.4001 1.3984 1.0918 1.3974 1.0917 1.397 1.0901 1.398 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 A97 A98 15 11 6 6 8 10 10 13 4 4 4 7 7 27 6 6 6 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 3 3 3 8 8 37 3 3 3 9 9 39 5 5 5 15 15 41 5 5 16 2 2 2 13 13 43 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 12 8 9 9 13 14 14 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 15 41 42 41 42 42 16 17 17 13 43 44 43 44 44 18 45 45 19 46 46 20 47 47 20 48 48 19 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 24 25 25 105.1769 112.2736 111.2884 110.4234 109.6201 114.7456 118.8874 119.336 110.4356 108.1084 112.9359 109.3436 109.4246 106.4607 111.47 109.3193 110.0684 110.559 109.596 105.667 108.6782 112.9281 108.335 109.7992 109.7955 107.2624 108.5022 113.001 108.495 109.6979 109.6714 107.432 113.3161 108.4187 108.4705 109.6386 110.7114 105.999 110.5773 108.9554 102.3906 111.83 112.2606 110.3982 110.6174 102.4328 108.9837 112.237 111.7201 110.4373 107.9546 111.4257 110.6207 110.6796 110.4681 105.7145 119.9891 121.03 118.8272 109.8533 111.8931 106.521 111.4636 111.3301 105.6141 120.0775 120.1489 119.7651 120.0353 120.6978 119.2662 120.9178 119.4672 119.615 120.9486 119.3235 119.7277 119.1887 120.3544 120.4568 122.5463 116.0812 121.3148 119.5456 121.0357 119.4172 119.4698 120.8468 119.6833 118.7513 120.5961 120.6517 118.777 120.6377 120.585 118.9461 118.9151 122.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 15 15 12 12 12 11 11 11 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 41 41 41 42 42 42 5 5 17 17 5 5 16 16 14 14 45 45 14 14 46 46 16 16 47 47 17 17 48 48 2 2 23 23 2 2 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 15 21 21 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 43 44 22 23 8 37 38 9 39 40 7 27 28 7 27 28 11 31 32 11 31 32 12 33 34 12 33 34 7 35 36 7 35 36 15 41 42 15 41 42 16 17 16 17 10 29 30 10 29 30 10 29 30 5 35 36 5 35 36 5 35 36 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 2 43 44 2 43 44 2 43 44 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 19 49 19 49 18 49 18 49 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 1 25 1 25 1 24 1 24 74.5421 -49.8164 -164.7623 33.6287 -149.102 58.3466 -64.9457 178.1327 -58.4778 -178.2788 64.7221 71.8143 -168.5987 -51.0764 -166.2049 -46.6178 70.9045 -178.3251 59.5866 -59.0737 59.2295 -62.8588 178.4809 177.8121 -60.305 58.7182 -59.2292 62.6537 -178.323 -77.9028 160.1414 45.4636 72.6067 -49.3492 -164.0269 -109.1925 129.076 11.7838 100.4398 -21.2917 -138.5839 21.7662 -162.7935 170.9128 -13.6469 63.2678 -174.2012 -58.5603 -55.5704 66.9606 -177.3985 -171.8167 -49.2857 66.3552 -167.1599 -45.8876 70.7139 71.024 -167.7037 -51.1022 -45.0587 76.2135 -167.1849 -57.9487 63.6629 -171.6098 66.0225 -172.3659 -47.6387 -176.2816 -54.67 70.0572 58.1084 171.8321 -63.4919 -65.7719 47.9518 172.6278 176.4596 -69.8167 54.8593 -179.105 -54.498 63.1483 -56.9132 67.6938 -174.66 59.8235 -175.5694 -57.9232 174.6773 -4.2614 -0.863 -179.8017 -174.8281 5.4777 0.6641 -179.03 0.6182 -179.3864 179.561 -0.4436 -0.2168 179.942 179.4817 -0.3595 -0.1585 179.8894 179.8461 -0.106 -0.044 179.908 179.7965 -0.2514 177.5391 -2.0231 0.4101 -179.1521 -177.2661 2.767 0.0396 -179.9274 -0.4703 179.8792 179.099 -0.5515 -0.4125 179.7699 179.5549 -0.2628 -179.926 0.0944 -0.2757 179.7447 -179.6292 0.3504 0.1886 -179.8318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 318 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 53 53 53 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= 23871 NPrTT= 117995 LenC2= 18892 LenP2D= 56537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.79D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00303 0.00308 0.00379 0.00452 0.00511 0.00576 0.00685 0.00747 0.00851 0.01036 0.01184 0.01823 0.01906 0.01941 0.01967 0.02039 0.02083 0.02097 0.02107 0.02109 0.02113 0.02117 0.02118 0.02120 0.02123 0.02125 0.02136 0.02145 0.02156 0.02188 0.02629 0.03087 0.03832 0.04122 0.04311 0.04514 0.04675 0.04870 0.04987 0.05157 0.05328 0.05415 0.05449 0.05476 0.05573 0.05728 0.05872 0.06209 0.06269 0.08111 0.08492 0.08774 0.08843 0.08906 0.09173 0.09217 0.09514 0.10809 0.11534 0.11605 0.11741 0.11981 0.12772 0.12906 0.13036 0.13218 0.13671 0.14968 0.15783 0.15951 0.15990 0.15999 0.16000 0.16003 0.16012 0.16047 0.16072 0.16128 0.18094 0.20373 0.20818 0.21676 0.21911 0.21967 0.22001 0.22040 0.22226 0.22738 0.22919 0.23108 0.23743 0.24530 0.24603 0.24996 0.25191 0.25884 0.27528 0.27627 0.28551 0.28600 0.28932 0.29550 0.29843 0.30644 0.31323 0.31490 0.31756 0.32146 0.32265 0.32307 0.32361 0.32410 0.32476 0.32488 0.32513 0.32559 0.32670 0.32683 0.32741 0.32963 0.33078 0.33195 0.33212 0.33257 0.33263 0.33487 0.34233 0.34563 0.34620 0.34781 0.34807 0.34810 0.34833 0.34848 0.35397 0.35419 0.37230 0.38058 0.38235 0.40783 0.41404 0.41833 0.42107 0.44307 0.45010 0.45552 0.45773 0.46030 0.46091 0.46609 0.47084 0.49502 RFO step: Lambda=-7.89111589D-08. 1 2 0.00134769 0.00000066 0.00000034 0.00000017 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 R50 R51 R52 R53 R54 R55 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 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2.81228 2.80996 2.78664 2.77809 2.66355 2.91836 2.09489 2.11262 2.93344 2.09330 2.08900 2.90552 2.11504 2.08866 2.90601 2.11453 2.09121 2.08904 2.09173 2.10175 2.08323 2.08342 2.10091 2.92262 2.08927 2.08769 2.70713 2.70531 2.08185 2.08573 2.66365 2.06855 2.66362 2.06754 2.67197 2.07336 2.67160 2.07247 2.06869 2.67653 2.67614 2.67027 2.06921 2.67167 2.06839 2.66267 2.06703 2.66097 2.06678 1.76528 1.91241 1.96788 1.97548 1.91715 2.05264 2.10862 2.12181 1.95162 1.88017 1.94497 1.90371 1.92015 1.86007 1.94366 1.91197 1.92240 1.92279 1.90217 1.85897 1.92101 1.93591 1.91310 1.90475 1.90393 1.88452 1.91641 1.94988 1.90224 1.90137 1.90818 1.88518 1.98704 1.92440 1.88665 1.89106 1.90935 1.86129 1.94252 1.91399 1.84147 1.91273 1.93964 1.91230 1.94053 1.84197 1.91384 1.94159 1.90984 1.91509 1.95044 1.93622 1.90115 1.91485 1.90212 1.85634 2.11131 2.12034 2.05153 1.96115 1.90085 1.82016 1.94405 1.94345 1.88886 2.10706 2.10163 2.07449 2.10933 2.10820 2.06565 2.11771 2.07364 2.09183 2.11594 2.07358 2.09367 2.06478 2.10960 2.10881 2.12601 2.06663 2.08893 2.10107 2.10358 2.07836 2.10164 2.09190 2.08963 2.07488 2.10348 2.10469 2.07417 2.10435 2.10458 2.07855 2.07920 2.12543 1.27327 -0.88923 -2.90271 0.91343 -2.28953 1.00513 -1.11426 3.11083 -1.01231 -3.11957 1.10204 1.39093 -2.80070 -0.76622 -2.70263 -0.61108 1.42341 -3.05779 1.11567 -0.96370 1.00451 -1.10521 3.09860 3.05658 -1.11505 0.96682 -1.00999 1.10157 -3.09975 -1.70209 2.45160 0.42318 1.42365 -0.70585 -2.73427 -1.68615 2.45403 0.41643 1.47143 -0.67158 -2.70918 0.01101 -3.13072 3.13611 -0.00562 1.19421 -2.95754 -0.91831 -0.88347 1.24797 -2.99599 -2.91790 -0.78646 1.25276 -2.83436 -0.68656 1.33618 1.32365 -2.81174 -0.78900 -0.71005 1.43775 -2.82270 -1.01037 1.10975 -3.05733 1.11794 -3.04512 -0.92901 -3.11001 -0.98989 1.12622 1.02372 3.07126 -1.09298 -1.11681 0.93073 3.04968 3.10985 -1.12579 0.99316 -3.12122 -0.98294 1.12734 -0.96608 1.17220 -3.00071 1.05995 -3.08496 -0.97468 3.13703 -0.00221 -0.00442 3.13952 3.13999 0.00268 -0.00174 -3.13905 0.00666 -3.13690 -3.13725 0.00238 0.00590 -3.13640 -3.13988 0.00101 -0.00252 3.13833 3.14106 -0.00127 -0.00374 3.13859 3.13857 -0.00229 3.09646 -0.02506 0.01700 -3.10452 -3.08001 0.06801 0.00156 -3.13361 -0.02014 3.13941 3.10168 -0.02196 -0.01643 3.13855 3.11875 -0.00946 -3.13523 0.00493 -0.01161 3.12856 -3.12976 0.01326 -0.00156 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000011 0.006369 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311008e-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 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 15 21 11 12 6 8 9 10 13 14 7 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 15 41 42 16 17 43 44 18 45 19 46 20 47 20 48 49 22 23 24 50 25 51 26 52 26 53 1.8241 1.9001 1.8433 1.4718 1.4723 1.4876 1.4882 1.487 1.4746 1.4701 1.4095 1.5443 1.1086 1.118 1.5523 1.1077 1.1055 1.5375 1.1192 1.1053 1.5378 1.119 1.1066 1.1055 1.1069 1.1122 1.1024 1.1025 1.1118 1.5466 1.1056 1.1048 1.4325 1.4316 1.1017 1.1037 1.4095 1.0947 1.4095 1.0941 1.4139 1.0972 1.4138 1.0967 1.0947 1.4164 1.4162 1.413 1.095 1.4137 1.0946 1.409 1.0938 1.4081 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 A96 A97 A98 15 11 6 6 8 10 10 13 4 4 4 7 7 27 6 6 6 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 3 3 3 8 8 37 3 3 3 9 9 39 5 5 5 15 15 41 5 5 16 2 2 2 13 13 43 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 12 8 9 9 13 14 14 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 15 41 42 41 42 42 16 17 17 13 43 44 43 44 44 18 45 45 19 46 46 20 47 47 20 48 48 19 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 24 25 25 101.1425 109.5601 112.7497 113.1854 109.8382 117.6088 120.8027 121.5825 111.8213 107.7269 111.4364 109.0752 110.0136 106.5762 111.3581 109.5433 110.1543 110.1682 108.9858 106.5126 110.067 110.9132 109.6133 109.1318 109.0889 107.98 109.8027 111.716 108.99 108.9399 109.331 108.017 113.8487 110.2565 108.1023 108.336 109.4002 106.6541 111.3012 109.6593 105.5113 109.5948 111.1301 109.565 111.1855 105.5396 109.6523 111.2417 109.426 109.7283 111.753 110.9409 108.9324 109.7068 108.9809 106.3586 120.9542 121.4984 117.5473 112.361 108.9192 104.2735 111.3904 111.3569 108.2231 120.7243 120.4096 118.866 120.8525 120.7935 118.3536 121.3362 118.8103 119.8534 121.2355 118.8071 119.9574 118.3027 120.8718 120.8255 121.8169 118.4046 119.6854 120.3832 120.5303 119.0766 120.4162 119.8541 119.7287 118.8799 120.5193 120.5926 118.8395 120.5724 120.5837 119.0916 119.127 121.7813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 15 15 12 12 12 11 11 11 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 13 13 4 4 4 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 41 41 41 42 42 42 5 5 17 17 5 5 16 16 14 14 45 45 14 14 46 46 16 16 47 47 17 17 48 48 2 2 23 23 2 2 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 15 21 21 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 13 43 44 22 23 8 37 38 9 39 40 7 27 28 7 27 28 11 31 32 11 31 32 12 33 34 12 33 34 7 35 36 7 35 36 15 41 42 15 41 42 16 17 16 17 10 29 30 10 29 30 10 29 30 5 35 36 5 35 36 5 35 36 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 2 43 44 2 43 44 2 43 44 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 19 49 19 49 18 49 18 49 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 1 25 1 25 1 24 1 73.0027 -50.9077 -166.2678 52.2837 -131.2384 57.596 -63.8391 178.2437 -58.0103 -178.7463 63.1323 79.7318 -160.4286 -43.8596 -154.823 -34.9834 81.5857 -175.2093 63.9188 -55.2233 57.5519 -63.32 177.5379 175.1366 -63.8834 55.4012 -57.8686 63.1114 -177.6039 -97.5537 140.4558 24.222 81.5662 -40.4243 -156.6581 -96.5939 140.6247 23.8761 84.2935 -38.4879 -155.2365 0.5686 -179.4159 179.6531 -0.3314 68.4423 -169.441 -52.5975 -50.6026 71.5141 -171.6424 -167.1679 -45.0512 71.7923 -162.3989 -39.3537 76.5468 75.8465 -161.1083 -45.2078 -40.678 82.3672 -161.7323 -57.8968 63.5759 -175.1817 64.0386 -174.4887 -53.2463 -178.1998 -56.7272 64.5152 58.6679 175.9858 -62.6072 -63.9703 53.3475 174.7545 178.195 -64.4871 56.9199 -178.8356 -56.3104 64.6057 -55.3539 67.1714 -171.9125 60.7228 -176.752 -55.8359 179.7562 -0.1154 -0.2587 179.8697 179.8903 0.1423 -0.0947 -179.8427 0.381 -179.7303 -179.7454 0.1433 0.3387 -179.6993 -179.9072 0.0547 -0.1376 179.8182 179.9748 -0.0693 -0.2209 179.8233 179.8176 -0.1382 177.4093 -1.437 0.9754 -177.8708 -176.4671 3.9077 0.088 -179.5372 -1.1548 179.8767 177.7081 -1.2604 -0.94 179.8249 178.6857 -0.5494 -179.6345 0.2836 -0.6667 179.2513 -179.3234 0.7586 -0.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.6158 -2.6110 -0.5113 3.1128 -192.0325 -164.2497 -171.8770 9.0604 -2.1903 4.3021 -15.9795 11.8034 4.1761 9.0604 -2.1903 4.3021 -158.8116 53.9691 5.4295 -77.6095 -81.7251 7.9198 -71.9269 -0.7073 -6.4907 33.5685 -21154.5647 -3104.1131 -966.0234 363.8001 -39.6234 125.5510 113.5675 218.5052 92.2889 -3606.8176 -3323.5994 -725.2687 197.9589 21.7032 20.7837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.7554999999997 AuxInfo=1/0/N:20,18,19,7,16,17,24,25,22,23,6,10,8,9,13,11,12,15,26,14,21,1,4,5,3,2/E:(2,3)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3/rA:53ClSONNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s3s8;s3s9;s5;s5;s2s13;s14;s14;s16;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3475378 0.0637432 0.0572877 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= 299 299 301 302 302 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 117995 LenC2= 18777 LenP2D= 56015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.62D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 300 300 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1857.28322757916 -1857.40521815034 -0.121990571178 -1857.67837958765 -0.273161437311 -1857.67779310040 0.000586487248 -1857.70231157044 -0.024518470042 -1857.70357174859 -0.001260178145 -1857.70362522164 -0.000053473053 -1857.70364162538 -0.000016403739 -1857.70364044047 0.000001184912 -1857.70364726427 -0.000006823799 -1857.70364358655 0.000003677713 -1857.70364868352 -0.000005096967 -1857.70364877647 -0.000000092945 -1857.70364877715 -0.000000000680 -1857.70364877737 -0.000000000220 -1857.70364877734 0.000000000026 -1857.70364878 16 1.851158901464e+03 -9.422733678460e+03 3.184185459477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35709282e-01 -1.02724509e+00 -2.01154816e-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 47 48 49 50 51 52 53 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031109977 0.029138098 -0.019480350 0.003573531 -0.043570409 0.014490718 -0.016491050 0.007731102 -0.006271251 -0.005676352 -0.009320825 -0.013080450 0.000027470 -0.007562594 -0.016748334 0.001134788 0.001946680 0.006972710 0.000190507 0.000846663 -0.003890056 0.010637843 0.004738232 0.007926180 0.005578288 0.001028690 0.011593707 -0.001284512 0.007655306 0.013741154 -0.000058909 0.005649001 -0.009120780 -0.008234905 -0.007248412 -0.001180551 -0.010091829 0.008951990 -0.000344194 -0.000628215 -0.016688766 0.007494774 -0.013001894 0.010231028 0.008728814 -0.005489207 -0.005951309 0.001017637 0.004119338 -0.003514239 -0.000501396 -0.007644087 0.006814093 0.000404284 0.008604325 0.004760104 -0.002779661 -0.000812353 0.011072655 0.000010138 -0.000591106 0.004118196 -0.002461091 -0.001817341 0.008877134 0.003897893 0.006433359 -0.004301765 -0.006524511 -0.002712308 0.004993720 0.003377460 0.003058245 -0.005018159 -0.002808568 -0.014149238 -0.013105906 0.008943886 -0.000606476 0.003067820 0.000005815 -0.003550472 0.001210125 -0.002940025 0.000715271 -0.001853170 -0.000112728 0.000486850 -0.002370247 0.002210681 -0.003223740 -0.003346400 -0.001884278 -0.006155147 -0.000282040 0.000873713 -0.000407936 0.001328248 -0.004206319 0.000256420 0.001888008 -0.000875256 0.005384583 -0.008233666 -0.006852518 0.000692455 0.001842051 -0.001943108 0.006426331 0.001244729 0.002150395 0.007432130 0.001670060 -0.000310091 0.002245449 -0.005822093 0.004232483 0.003279186 -0.003643298 0.004488753 -0.003561838 -0.004436144 0.004309995 0.000123549 0.003504246 0.004682822 -0.000833083 -0.001839147 -0.002962842 0.002357671 0.000644849 -0.004339580 -0.001410605 0.001176807 0.000449854 0.003585601 0.000024943 0.000342842 -0.004194192 0.002001537 0.000552033 0.003919902 0.001883553 -0.000984798 0.000113452 0.006786434 -0.000216243 0.000109278 0.000844181 0.001592058 -0.001377686 -0.001836285 -0.000127322 0.000628605 0.002647701 0.000474582 0.001780079 -0.000373110 -0.002019081 0.043570409 0.007539444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1857.72509931596 -1857.72511160872 -0.000012292759 -1857.72511157275 0.000000035975 -1857.72511166745 -0.000000094708 -1857.72511167514 -0.000000007683 -1857.72511167725 -0.000000002117 -1857.72511167728 -0.000000000024 -1857.72511167729 -0.000000000015 -1857.72511168 8 1.850175583726e+03 -9.359061372874e+03 3.152951045941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.951906 -9.942571 -9.942538 -9.941785 -9.941614 -9.935243 -9.931852 -9.931459 -9.930888 -9.930654 -9.929951 -9.928922 -9.927935 -9.925947 -9.901227 -9.896803 -9.896641 -9.891991 -9.889542 -9.887166 -9.186339 -7.693178 -7.012113 -6.998374 -6.998019 -5.716607 -5.711630 -5.702111 -0.935121 -0.867634 -0.845795 -0.818786 -0.776169 -0.759057 -0.735355 -0.713763 -0.702513 -0.700791 -0.688291 -0.667806 -0.662344 -0.644421 -0.618730 -0.592446 -0.590124 -0.575939 -0.568612 -0.544137 -0.536750 -0.532703 -0.510601 -0.506594 -0.478474 -0.467947 -0.455925 -0.442019 -0.435773 -0.426850 -0.426289 -0.423750 -0.422307 -0.420531 -0.416507 -0.402398 -0.398818 -0.394986 -0.387251 -0.380510 -0.374397 -0.370852 -0.365804 -0.364134 -0.361101 -0.352843 -0.346952 -0.339726 -0.337528 -0.331091 -0.327853 -0.323164 -0.319549 -0.316532 -0.307344 -0.305069 -0.304336 -0.298324 -0.289863 -0.281845 -0.273212 -0.259484 -0.249259 -0.248045 -0.239126 -0.215790 -0.206531 -0.199602 -0.179130 -0.159670 -0.062154 -0.058697 -0.028625 -0.019832 -0.013779 0.008294 0.016939 0.046968 0.065382 0.071082 0.071817 0.075554 0.082649 0.087374 0.090069 0.099720 0.102673 0.108666 0.111661 0.113868 0.117294 0.120166 0.122336 0.123554 0.129718 0.134716 0.138773 0.140737 0.142669 0.146714 0.152127 0.153635 0.159065 0.163185 0.169217 0.170734 0.176111 0.177005 0.184374 0.187614 0.193272 0.195958 0.201770 0.205319 0.206657 0.207218 0.212386 0.223590 0.224120 0.233404 0.239408 0.248741 0.253504 0.254939 0.264194 0.269548 0.274535 0.278788 0.281600 0.291713 0.293326 0.298721 0.310789 0.311708 0.312794 0.319715 0.322676 0.325282 0.327120 0.329995 0.337124 0.344374 0.346358 0.347859 0.355672 0.362037 0.363650 0.365649 0.372457 0.376994 0.382445 0.383298 0.388387 0.391197 0.395322 0.396927 0.397994 0.399223 0.405497 0.412046 0.415922 0.417457 0.422179 0.424080 0.429563 0.442192 0.444367 0.447606 0.452778 0.455559 0.459131 0.463001 0.467633 0.484762 0.489329 0.495023 0.503885 0.519833 0.521250 0.527546 0.542771 0.561405 0.574277 0.577151 0.589194 0.600151 0.603943 0.616549 0.623099 0.625915 0.634738 0.641484 0.665329 0.670188 0.679294 0.686179 0.703547 0.713289 0.721212 0.736115 0.744769 0.749477 0.763030 0.777244 0.792832 0.814338 0.831823 0.839463 0.844319 0.886515 0.889930 0.897044 0.916167 0.919388 0.927429 0.934352 0.938388 0.945482 0.951091 0.956525 0.962609 0.974109 0.985827 0.994772 1.011576 1.019905 1.022695 1.031023 1.045861 1.057397 1.066127 1.082188 1.087484 1.096820 1.105467 1.109814 1.125629 1.129935 1.146083 1.150828 1.153938 1.176592 1.181692 1.187295 1.207425 1.218215 1.234214 1.244430 1.262034 1.273583 1.283414 1.315654 1.359499 1.370730 1.423901 1.448425 1.485802 1.503327 1.517350 1.551709 1.592349 1.714263 5.148103 5.156161 5.229007 5.870662 5.901456 5.905662 7.469222 8.796008 22.258991 22.310005 22.456838 22.493153 22.507148 22.524676 22.549821 22.551423 22.577320 22.578301 22.587545 22.606543 22.616159 22.635306 22.648377 22.657661 22.668416 22.673548 22.713124 22.756396 22.797845 31.527753 31.568166 41.523400 191.723991 217.695713 137.016901 121.096137 29.118263 22.046826 22.049573 15.956764 15.956314 15.958236 15.958600 15.957253 15.958178 15.956912 15.958256 15.954909 15.955077 15.958464 15.955103 15.955246 15.957574 15.957317 15.956981 15.955850 15.955772 15.954436 15.954212 15.956087 21.398089 18.392934 20.479074 20.497539 20.497589 17.452889 17.460743 17.473288 2.389978 1.785703 1.821449 1.822596 2.227138 1.521069 1.783672 1.579464 1.501431 1.618945 1.808350 1.583660 1.691890 1.814780 1.829504 1.611115 1.582637 1.491069 1.563847 1.458652 1.562099 1.447049 1.407193 1.312565 1.072709 1.444695 1.139719 1.323947 1.351308 1.426640 1.202487 1.310144 1.227130 1.124325 1.237475 1.199506 1.206786 1.367665 1.284434 1.380411 1.337809 1.571471 1.232884 1.280350 1.176982 1.262594 1.415614 1.276089 1.534124 1.433713 1.327664 1.259451 1.195696 1.177057 1.410589 1.350892 1.571670 1.305672 1.572285 1.693464 2.379033 2.029102 1.186996 1.269044 1.788306 1.130327 2.222856 1.839284 1.674668 1.599485 1.446588 1.533179 1.355122 2.613665 1.556939 2.025270 2.317417 1.912931 1.103617 1.324619 1.262997 1.356737 1.341039 1.212601 1.327026 1.240139 1.329107 1.248062 1.289264 1.423628 1.472770 1.465050 1.254587 1.409767 1.185716 1.367713 1.299668 1.306883 1.357825 1.219464 1.393440 1.296601 1.541798 1.560947 1.334713 1.474800 1.333646 1.245134 1.267069 1.244959 1.412297 1.439203 1.273045 1.169286 1.339466 1.295782 1.504614 1.498478 1.420462 1.284934 1.512970 1.331082 1.274971 1.409334 1.423364 1.489015 1.387465 1.415919 1.402423 1.433913 1.670053 1.525726 1.594030 1.837787 1.427863 1.832843 1.769853 1.902474 1.741968 1.824554 1.634627 1.579342 1.713486 1.704468 1.872453 1.713357 1.661794 1.699347 1.808485 1.686078 2.100236 1.598760 2.037010 1.946628 1.763586 1.984446 1.854520 2.006278 2.025769 2.160958 1.864568 2.233328 2.031812 1.790300 1.880271 2.193662 1.874808 1.865534 2.234193 2.240944 2.034002 1.887278 1.863821 1.894382 2.111288 2.072332 2.531954 2.004231 2.133443 2.077238 2.118978 2.021500 2.180402 2.229470 2.277373 2.813992 2.279486 2.385241 2.772408 2.139560 2.802731 2.454345 2.297372 2.244721 2.137210 3.101563 2.365427 2.358437 2.783740 2.494406 2.612861 2.560040 2.444898 2.497579 2.914061 2.497886 2.641159 2.802215 2.670597 2.858521 2.813630 2.835951 2.793773 2.808413 2.927536 2.917450 3.000218 2.942047 2.960248 2.853665 3.029480 2.870719 3.011268 2.905450 3.012232 3.076811 3.026206 2.881115 2.865744 2.879543 2.804674 2.718629 3.466164 2.771012 2.685475 2.713321 2.722489 2.764743 2.647000 2.722279 2.752628 2.716395 2.734053 2.742716 2.721089 2.762805 2.796261 2.769039 2.765162 2.850969 2.751559 2.712094 2.826277 2.996766 2.853216 3.020290 2.944432 3.486831 2.979617 3.517004 3.979262 5.151894 13.875740 13.851238 13.876896 16.519039 16.514998 16.580422 29.775948 34.853024 57.406512 57.410201 57.403221 57.406268 57.409411 57.411360 57.408235 57.411401 57.400489 57.398035 57.400338 57.386716 57.391090 57.388467 57.391182 57.393144 57.389829 57.382512 57.398728 57.382547 57.381645 80.072838 80.070187 105.847008 495.280245 561.910073 1.850175583726D+03 PT9158.800S Fri Nov 3 02:02:36 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22405 0.97424 1.01013 1.08603 0.92535 1.79402 1.79564 1.79943 0.22784 0.22747 0.22752 0.81468 0.83788 0.88201 0.76867 0.78873 0.88648 0.74100 1.22741 0.97706 1.00784 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22402 0.97457 1.01046 1.08800 0.92827 1.79387 1.79368 1.79997 0.22827 0.22805 0.22772 0.80740 0.80751 0.88584 0.80490 0.79108 0.91691 0.74105 1.22734 0.97805 1.00764 1.07331 0.87296 1.78978 1.79643 1.80893 0.21230 0.21161 0.20936 0.58861 0.66949 0.83271 0.35649 0.55923 0.86332 1.13243 0.85934 0.95024 0.90167 1.09418 1.14585 1.16037 0.33793 0.33189 0.33055 1.15942 0.83089 0.82964 0.76074 1.00347 0.94798 1.05262 0.18485 0.12069 0.22316 1.15908 0.83118 0.80510 0.72852 0.93159 0.93864 1.22471 0.05943 0.02861 0.44207 1.17435 0.81419 0.73229 0.63128 0.86229 0.84697 0.91418 0.07088 0.10143 0.18158 1.17430 0.81416 0.72580 0.62376 0.85703 0.92667 0.87508 0.07154 0.23036 0.11695 1.17432 0.81419 0.73346 0.61317 0.93115 0.84549 0.86138 0.17353 0.07447 0.12863 1.17434 0.81420 0.73475 0.60397 0.84029 0.89369 0.89960 0.11517 0.12872 0.14325 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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 -0.054363 0.201414 -0.244454 -0.113441 -0.148932 -0.329438 -0.415661 -0.349797 -0.347990 -0.432188 -0.325409 -0.315317 -0.369639 0.426220 -0.710662 -0.376349 -0.366388 -0.243894 -0.245079 -0.280951 -0.174764 -0.192221 -0.247170 -0.214184 -0.196735 -0.099281 0.193208 0.199238 0.205968 0.239000 0.203192 0.219978 0.194925 0.210884 0.246235 0.213617 0.193258 0.218223 0.215126 0.192768 0.243468 0.235833 0.284271 0.266616 0.261891 0.237879 0.214556 0.218854 0.225390 0.253853 0.259267 0.260270 0.258908 0.00000 -6.36237893e-01 -1.20735516e+00 -1.94970098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6172 -3.0688 -0.4956 3.5040 -194.1698 -166.6418 -169.5653 9.6155 -0.8882 4.8788 -17.3775 10.1505 7.2270 9.6155 -0.8882 4.8788 -162.9806 43.6512 -11.3002 -86.1144 -85.0038 -11.5299 -75.9839 -1.6658 -9.9095 48.6550 -22078.1664 -3163.8456 -993.5773 260.8899 -164.0367 50.6425 147.1169 -4.5064 118.7516 -3784.7380 -3302.7821 -736.9142 165.7141 -23.2807 6.2867 0 -1857.7251117 5.139E-9 1.388E-5 -12.919774,7.5466634,5.3731107,7.1489199,-0.6603542,3.6273021 C01 [X(C21H27Cl1N2O1S1)] -0.6362379 -1.2073552 -0.1949701 @ -0.000019458 -0.000018356 0.000008958 0.000009881 0.000010360 0.000012549 0.000036740 -0.000020007 0.000002619 -0.000010054 0.000020862 -0.000001264 -0.000013190 -0.000014608 0.000035796 -0.000001268 -0.000000596 -0.000026925 0.000018695 -0.000026720 0.000017160 -0.000001226 -0.000022726 0.000017512 -0.000000584 0.000003717 -0.000006068 -0.000020850 0.000004249 -0.000048798 -0.000017210 0.000020870 0.000000639 -0.000014540 0.000010317 0.000001564 0.000027846 -0.000002554 0.000025490 -0.000002891 -0.000009012 -0.000046128 -0.000013381 -0.000025474 0.000008026 -0.000008446 0.000014275 0.000010081 0.000001504 -0.000010387 -0.000003160 -0.000015283 0.000004843 0.000008185 0.000003680 0.000021120 -0.000000710 0.000012479 -0.000003962 -0.000005586 0.000026219 0.000004009 -0.000018101 -0.000016943 -0.000007411 0.000022665 -0.000043765 -0.000031725 0.000012536 0.000005306 0.000014540 0.000001203 0.000025645 0.000021753 -0.000014099 0.000031756 0.000018800 -0.000025622 0.000001322 -0.000000873 0.000000209 -0.000000783 -0.000009652 0.000007950 0.000008523 -0.000000226 -0.000003183 -0.000010421 -0.000007847 0.000005234 0.000010470 0.000007955 0.000000891 0.000002951 -0.000000025 -0.000007712 0.000000058 -0.000003228 0.000012042 -0.000003632 -0.000002702 0.000004553 0.000004464 -0.000010041 0.000024134 -0.000001847 0.000007672 0.000006342 0.000007209 -0.000003876 -0.000004676 -0.000006909 0.000000562 -0.000001203 -0.000008521 0.000003639 0.000005310 -0.000002424 -0.000000802 0.000001381 0.000007211 0.000014867 -0.000014436 -0.000005177 0.000008579 0.000005954 0.000007109 -0.000006783 -0.000008426 -0.000012531 0.000018287 -0.000007427 0.000000926 0.000020317 0.000000439 0.000004923 -0.000006516 -0.000001443 0.000003831 0.000000282 -0.000002075 -0.000003728 -0.000002209 0.000000169 -0.000001199 0.000001362 -0.000006933 -0.000005306 -0.000005795 -0.000004067 0.000005405 0.000004586 0.000003426 0.000001871 -0.000001723 -0.000007295 -0.000004456 -0.000001987 0.000002319 363.7554999999997 AuxInfo=1/0/N:20,18,19,7,16,17,24,25,22,23,6,10,8,9,13,11,12,15,26,14,21,1,4,5,3,2/E:(2,3)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3/rA:53ClSONNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s3s8;s3s9;s5;s5;s2s13;s14;s14;s16;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000198945 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H27ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.7554999999997 0 1 AuxInfo=1/0/N:20,18,19,7,16,17,24,25,22,23,6,10,8,9,13,11,12,15,26,14,21,1,4,5,3,2/E:(2,3)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3/rA:53ClSONNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s3s8;s3s9;s5;s5;s2s13;s14;s14;s16;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16147.inp" -scrdir="/scratch/" chk=000198945-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 000198945 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 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000292 0.000070 0.077182 0.023763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.429889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2498.2096732085 330 756 330 104 104 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 53 53 53 1.00e+00 60 F C21H27ClN2OS 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 0 0 0 0 0 363.7554999999997 AuxInfo=1/0/N:20,18,19,7,16,17,24,25,22,23,6,10,8,9,13,11,12,15,26,14,21,1,4,5,3,2/E:(2,3)(5,6)(7,8)(9,10)(13,14)(16,17)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3/rA:53ClSONNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s4;s5s7;s3s8;s3s9;s5;s5;s2s13;s14;s14;s16;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3475378 0.0637432 0.0572877 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= 23871 NPrTT= 117995 LenC2= 18777 LenP2D= 56015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.62D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 301 301 301 301 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1857.32301101231 -1857.43032089000 -0.107309877691 -1857.69745920233 -0.267138312329 -1857.69744317813 0.000016024193 -1857.72312524279 -0.025682064651 -1857.72498144095 -0.001856198162 -1857.72503153291 -0.000050091960 -1857.72505007734 -0.000018544435 -1857.72495635614 0.000093721203 -1857.72496349902 -0.000007142884 -1857.72495949724 0.000004001787 -1857.72496477422 -0.000005276984 -1857.72496488092 -0.000000106695 -1857.72496488134 -0.000000000429 -1857.72496488159 -0.000000000244 -1857.72496488159 0.000000000003 -1857.72496488 16 1.850176116491e+03 -9.359062213670e+03 3.152951459089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 5.52D+02 1.33D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.14D+02 2.79D+00. 159 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 6.49D-01 9.11D-02. 159 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.76D-04 2.26D-03. 93 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 5.52D-08 2.02D-05. 8 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 5.93D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.11D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 739 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.969 -25.364 294.149 -32.225 -8.515 185.303 523.851 -60.722 575.258 -75.586 -24.621 335.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9530.400S Fri Nov 3 02:43:08 2017 -100.70734 -88.09222 -18.76142 -14.01880 -14.00192 -9.97530 -9.95190 -9.94257 -9.94254 -9.94179 -9.94161 -9.93523 -9.93185 -9.93146 -9.93088 -9.93064 -9.92995 -9.92892 -9.92792 -9.92595 -9.90122 -9.89681 -9.89664 -9.89199 -9.88955 -9.88716 -9.18634 -7.69317 -7.01211 -6.99838 -6.99802 -5.71660 -5.71162 -5.70210 -0.93512 -0.86764 -0.84578 -0.81878 -0.77617 -0.75906 -0.73535 -0.71376 -0.70251 -0.70079 -0.68829 -0.66781 -0.66235 -0.64442 -0.61873 -0.59244 -0.59012 -0.57594 -0.56861 -0.54414 -0.53674 -0.53270 -0.51060 -0.50659 -0.47848 -0.46793 -0.45592 -0.44202 -0.43578 -0.42684 -0.42629 -0.42375 -0.42231 -0.42053 -0.41650 -0.40240 -0.39882 -0.39499 -0.38725 -0.38051 -0.37440 -0.37085 -0.36580 -0.36413 -0.36110 -0.35284 -0.34695 -0.33972 -0.33753 -0.33109 -0.32785 -0.32316 -0.31955 -0.31653 -0.30734 -0.30507 -0.30434 -0.29832 -0.28986 -0.28185 -0.27321 -0.25948 -0.24926 -0.24805 -0.23912 -0.21579 -0.20652 -0.19959 -0.17911 -0.15967 -0.06216 -0.05870 -0.02862 -0.01982 -0.01378 0.00830 0.01695 0.04697 0.06539 0.07109 0.07182 0.07556 0.08265 0.08739 0.09008 0.09973 0.10268 0.10866 0.11166 0.11387 0.11730 0.12017 0.12234 0.12356 0.12973 0.13472 0.13878 0.14074 0.14268 0.14673 0.15214 0.15364 0.15907 0.16319 0.16921 0.17074 0.17611 0.17701 0.18438 0.18762 0.19328 0.19596 0.20177 0.20532 0.20666 0.20722 0.21239 0.22360 0.22412 0.23341 0.23941 0.24873 0.25352 0.25494 0.26419 0.26955 0.27454 0.27880 0.28162 0.29172 0.29332 0.29867 0.31080 0.31172 0.31279 0.31971 0.32267 0.32528 0.32712 0.33000 0.33713 0.34438 0.34636 0.34787 0.35567 0.36205 0.36366 0.36564 0.37247 0.37700 0.38247 0.38332 0.38839 0.39122 0.39533 0.39694 0.39800 0.39922 0.40551 0.41205 0.41592 0.41745 0.42217 0.42408 0.42956 0.44220 0.44437 0.44760 0.45278 0.45556 0.45913 0.46299 0.46763 0.48476 0.48933 0.49502 0.50389 0.51983 0.52125 0.52755 0.54277 0.56139 0.57428 0.57716 0.58920 0.60015 0.60395 0.61655 0.62311 0.62591 0.63474 0.64149 0.66532 0.67017 0.67932 0.68618 0.70355 0.71330 0.72121 0.73610 0.74479 0.74949 0.76302 0.77724 0.79284 0.81436 0.83183 0.83946 0.84433 0.88652 0.88992 0.89703 0.91617 0.91940 0.92744 0.93436 0.93838 0.94549 0.95111 0.95653 0.96264 0.97410 0.98584 0.99476 1.01160 1.01993 1.02270 1.03101 1.04585 1.05738 1.06612 1.08219 1.08749 1.09681 1.10546 1.10980 1.12563 1.12994 1.14608 1.15082 1.15393 1.17659 1.18170 1.18730 1.20743 1.21822 1.23421 1.24444 1.26203 1.27359 1.28341 1.31566 1.35950 1.37071 1.42389 1.44844 1.48579 1.50334 1.51735 1.55168 1.59233 1.71425 5.14811 5.15618 5.22900 5.87069 5.90152 5.90567 7.46924 8.79602 22.25900 22.31000 22.45684 22.49316 22.50715 22.52468 22.54983 22.55143 22.57732 22.57830 22.58754 22.60655 22.61616 22.63531 22.64838 22.65767 22.66842 22.67355 22.71312 22.75640 22.79784 31.52779 31.56815 41.52341 191.72401 217.69571 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 49 50 51 52 53 Cl S O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.054367 0.201580 -0.244484 -0.113355 -0.149158 -0.329279 -0.415748 -0.349784 -0.348051 -0.431976 -0.325411 -0.315285 -0.369416 0.426227 -0.710747 -0.376421 -0.366313 -0.243820 -0.245114 -0.280945 -0.174919 -0.192125 -0.247180 -0.214168 -0.196804 -0.099217 0.193162 0.199195 0.205953 0.239007 0.203189 0.219992 0.194892 0.210900 0.246185 0.213573 0.193232 0.218217 0.215139 0.192753 0.243427 0.235784 0.284293 0.266600 0.261900 0.237849 0.214523 0.218872 0.225379 0.253834 0.259251 0.260254 0.258921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O N N C C C C C C C C C C C C C C C C C C C C C -0.054367 0.201580 -0.244484 -0.113355 -0.149158 0.063078 0.029212 0.073397 0.057742 0.027782 0.086038 0.092608 0.109795 0.426227 -0.159854 -0.114520 -0.128463 -0.029297 -0.026242 -0.055566 -0.174919 0.061710 0.012071 0.046087 0.062116 -0.099217 0.00000 6.43420844e-01 -1.17675645e+00 3.19173848e-01 3.42968980e+02 -2.53637142e+01 2.94148953e+02 -3.22248916e+01 -8.51457478e+00 1.85303201e+02 -23.9346 -8.8047 -6.7695 -0.0008 -0.0007 0.0005 2.1093 10.7514 13.0418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5383 10.0947 11.6681 16.2688 24.9646 30.4853 45.0104 61.1617 64.2842 82.6492 94.0216 140.5204 166.2507 191.6276 205.6123 215.0590 231.1063 241.4888 248.4165 280.3550 289.3240 297.4575 317.0764 329.6310 352.6326 363.1603 389.0034 394.8931 407.4151 409.4626 425.1450 462.3991 470.8909 484.4807 501.7405 512.2139 541.2835 579.4105 586.1328 614.1245 619.7616 686.2380 694.9662 700.7187 713.2863 719.9072 741.7744 752.1157 761.2965 790.2292 809.2229 818.0400 825.4380 827.6216 839.5485 857.5330 878.8919 899.5579 945.8277 954.6010 958.2049 961.1175 963.9221 975.8090 976.8442 990.5744 1005.0213 1021.5090 1026.0330 1028.4754 1038.6649 1049.2988 1053.5507 1066.6371 1070.9256 1072.5205 1091.7750 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