Gaussian 09 GINC-KIMIK2073 CBGUSER 000210558 EM64L-G09RevD.01 10-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 375.1208999999997 0 1 AuxInfo=1/0/N:20,18,15,25,23,11,9,8,12,13,16,17,24,10,19,26,14,22,21,2,1,7,6,4,3,5/E:(9,10)(11,12)/CRV:4.3,5.3,13.3,16.3,18.3,19.3/rA:56ClClOOONNCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s7;s4s10;s11;s3s12;s3s13;s15;s5s14;s18;s5;s1s21;s21;s22;s23;s2s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11166.inp" -scrdir="/scratch/" chk=000210558.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210558 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 35 35 16 16 16 14 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 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 R56 R57 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 22 26 16 17 14 53 19 21 8 10 11 9 12 13 9 27 28 29 30 14 31 32 15 33 34 16 35 36 17 37 38 19 39 18 40 41 42 43 44 45 20 46 47 48 49 50 51 52 22 23 24 25 54 26 55 26 56 1.7126 1.7211 1.4425 1.4424 1.431 0.9808 1.4564 1.3711 1.4982 1.4956 1.5016 1.4989 1.4993 1.5001 1.545 1.1136 1.1107 1.115 1.1102 1.5433 1.1103 1.1144 1.5384 1.1125 1.1119 1.5373 1.1117 1.1115 1.5367 1.1102 1.1116 1.5373 1.1189 1.5344 1.1071 1.1089 1.1037 1.1043 1.1041 1.1036 1.5266 1.1093 1.1069 1.1007 1.1127 1.0958 1.0958 1.0958 1.4154 1.4012 1.3912 1.397 1.0932 1.4006 1.0926 1.397 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 A103 A104 A105 16 14 19 8 8 10 9 9 12 6 6 6 9 9 27 7 7 7 8 8 29 6 6 6 14 14 31 6 6 6 15 15 33 7 7 7 16 16 35 7 7 7 17 17 37 4 4 4 10 10 19 11 11 11 18 18 40 3 3 3 12 12 42 3 3 3 13 13 44 15 15 15 20 20 46 5 5 5 14 14 48 18 18 18 50 50 51 5 5 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 4 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 53 21 10 11 11 12 13 13 9 27 28 27 28 28 8 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 10 19 39 19 39 39 18 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 20 46 47 46 47 47 14 48 49 48 49 49 50 51 52 51 52 52 22 23 23 21 24 24 25 54 54 26 55 55 26 56 56 24 25 25 112.2638 111.4199 119.0415 111.8014 111.6788 110.9645 111.5256 111.0484 109.9311 109.0207 108.6762 113.5349 109.3373 110.0105 106.162 106.6041 111.2686 113.589 110.128 110.0926 105.1951 106.9156 114.0949 110.7861 109.4855 109.358 106.1597 110.7127 108.4845 112.4619 109.222 109.4703 106.3501 108.7389 108.0613 112.9288 109.4784 109.7866 107.7886 108.6328 108.3442 112.8888 109.9765 109.6621 107.3057 110.327 110.9655 102.0181 112.2928 111.5595 109.2229 112.2511 108.853 109.9976 110.029 109.5897 105.9222 110.8419 102.37 108.8581 112.2143 111.6936 110.4469 110.4787 108.9531 102.4128 111.7922 112.3139 110.4642 111.7872 109.1578 109.9485 110.065 109.8637 105.8439 111.6424 110.8799 100.3471 112.567 110.2572 110.5104 111.143 111.6502 111.7252 107.3333 107.3566 107.3947 113.3573 126.3252 120.3157 119.2332 120.2826 120.4841 119.3644 120.6394 119.9954 118.2794 120.7783 120.942 119.5369 120.0896 120.3735 118.7731 119.2083 122.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D146 17 17 17 16 16 16 53 53 53 21 21 21 19 19 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 6 6 6 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 4 4 4 10 10 10 39 39 39 11 11 11 40 40 40 41 41 41 15 15 15 46 46 46 47 47 47 5 5 23 23 5 5 22 22 1 1 21 21 21 21 54 54 22 22 55 55 23 23 56 56 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 17 17 17 14 14 14 19 19 19 21 21 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 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 12 42 43 13 44 45 10 19 39 14 48 49 22 23 9 27 28 9 27 28 14 31 32 14 31 32 15 33 34 15 33 34 8 29 30 8 29 30 16 35 36 16 35 36 17 37 38 17 37 38 7 29 30 7 29 30 7 29 30 4 19 39 4 19 39 4 19 39 18 40 41 18 40 41 18 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 5 48 49 5 48 49 5 48 49 20 46 47 20 46 47 20 46 47 50 51 52 50 51 52 50 51 52 1 24 1 24 25 54 25 54 26 55 26 55 26 56 26 56 2 25 2 25 2 24 2 24 -58.1882 -178.0329 65.0412 58.595 -64.5837 178.4095 52.2519 -72.8588 170.9057 -91.1175 35.2702 152.0684 -173.4674 7.0328 -75.3869 165.519 47.6336 159.6052 40.5111 -77.3743 140.4321 -98.3739 21.3527 -94.1649 27.0292 146.7558 -73.0884 167.075 49.7269 161.4399 41.6032 -75.7448 -140.0878 -19.9945 98.4873 96.9261 -142.9806 -24.4988 177.886 59.1357 -59.9981 -58.4924 -177.2427 63.6235 -177.0708 -57.6229 61.0734 59.0294 178.4773 -62.8264 -179.2199 59.954 -55.5969 -60.5386 178.6354 63.0845 55.677 -65.1491 179.3 162.9994 -72.6491 50.3481 38.9267 163.2783 -73.7245 -77.0004 47.3511 170.3483 -66.551 171.3939 55.7518 52.8426 -69.2125 175.1454 168.913 46.8579 -68.7842 57.2725 171.0429 -64.3062 175.1285 -71.1011 53.5497 -66.7315 47.0389 171.6897 -58.21 63.3037 -171.8696 -176.632 -55.1182 69.7085 65.5935 -172.8928 -48.0661 76.1793 -49.2805 -173.1858 -47.8178 -173.2777 62.817 -172.12 62.4201 -61.4852 -179.022 58.9722 -56.7218 -57.6385 -179.6443 64.6617 58.444 -63.5618 -179.2558 -179.9522 -60.138 60.1536 -58.4689 61.3452 -178.3632 57.6991 177.5132 -62.1952 0.3313 -179.756 179.8644 -0.2229 179.8337 0.1731 0.3657 -179.2948 179.9072 0.0578 -0.0046 -179.8541 -0.2821 179.8089 179.3806 -0.5283 -179.9627 0.0882 -0.1136 179.9373 -179.8928 0.0561 0.0159 179.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 336 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 56 56 56 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= 25200 NPrTT= 123890 LenC2= 20628 LenP2D= 60988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.19D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00243 0.00282 0.00301 0.00347 0.00373 0.00415 0.00495 0.00578 0.00625 0.00743 0.00821 0.01041 0.01152 0.01315 0.01848 0.01930 0.01991 0.02013 0.02060 0.02097 0.02104 0.02116 0.02129 0.02133 0.02155 0.03067 0.03366 0.03459 0.03533 0.04028 0.04128 0.04279 0.04461 0.04636 0.04752 0.04808 0.04881 0.04913 0.05067 0.05131 0.05350 0.05390 0.05430 0.05483 0.05491 0.05547 0.05565 0.05656 0.05756 0.06205 0.06249 0.07337 0.07888 0.08352 0.08446 0.08544 0.08819 0.08890 0.09028 0.09144 0.09238 0.09268 0.09465 0.10825 0.11500 0.11605 0.11611 0.12215 0.12362 0.12439 0.12761 0.12890 0.12961 0.13289 0.14334 0.15009 0.15705 0.15950 0.16000 0.16002 0.16008 0.16010 0.16051 0.16156 0.18075 0.18289 0.19175 0.19519 0.20605 0.21131 0.21518 0.21875 0.22093 0.22302 0.22390 0.22932 0.23612 0.24309 0.24964 0.24993 0.25057 0.25750 0.26184 0.27565 0.27689 0.28309 0.28758 0.28919 0.29127 0.29456 0.29861 0.30807 0.31493 0.31577 0.31782 0.32036 0.32247 0.32288 0.32307 0.32345 0.32380 0.32428 0.32434 0.32448 0.32473 0.32518 0.32573 0.32638 0.32681 0.32738 0.32877 0.32902 0.32953 0.33043 0.33219 0.33238 0.33278 0.33310 0.33470 0.33798 0.33956 0.34150 0.34156 0.34174 0.34393 0.34516 0.34581 0.35835 0.37882 0.38202 0.38232 0.40956 0.41212 0.42267 0.44748 0.45398 0.45944 0.46860 0.50158 0.51190 0.58673 RFO step: Lambda=-5.47848812D-08. 1 2 3 0.00149404 0.00000282 0.00000000 0.00000057 0.00000003 0.00000003 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 R56 R57 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 A99 A100 A101 A102 A103 A104 A105 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 D146 3.43145 3.44209 2.78569 2.78010 2.78792 1.87521 2.81095 2.64137 2.80923 2.79816 2.81359 2.80197 2.81126 2.80818 2.91957 2.08737 2.10807 2.09061 2.11765 2.92735 2.10650 2.09144 2.91965 2.09294 2.11370 2.90240 2.09005 2.11548 2.90666 2.08918 2.11764 2.90209 2.08885 2.91850 2.09746 2.09596 2.08354 2.10058 2.10101 2.08405 2.91710 2.09210 2.09789 2.08710 2.08452 2.08905 2.09115 2.09118 2.68483 2.68248 2.65710 2.66822 2.06678 2.66242 2.06486 2.65755 2.06624 1.90973 1.89422 2.08755 1.98367 1.98873 1.97300 1.95336 1.97740 1.91883 1.94599 1.88039 1.95933 1.91666 1.89448 1.86511 1.96280 1.87767 1.95980 1.90478 1.89393 1.86154 1.95463 1.96153 1.90533 1.87963 1.88961 1.86993 1.98364 1.88109 1.93640 1.89035 1.91125 1.85590 1.92164 1.89937 1.94527 1.91452 1.90073 1.88179 1.92153 1.91420 1.94077 1.89673 1.90545 1.88427 1.93490 1.95333 1.81433 1.96239 1.91153 1.88031 1.98567 1.88511 1.92064 1.91150 1.90498 1.85106 1.93909 1.84124 1.91285 1.94170 1.91290 1.91490 1.94492 1.91453 1.84145 1.90818 1.93953 1.91429 1.96824 1.89511 1.90377 1.92129 1.91169 1.86052 1.93803 1.92308 1.83121 1.94799 1.89520 1.92470 1.94533 1.93695 1.94009 1.88005 1.88094 1.87760 2.04224 2.17767 2.06314 2.08817 2.06837 2.12665 2.10764 2.08949 2.08531 2.06556 2.10127 2.11631 2.08116 2.09737 2.10457 2.07303 2.08801 2.12213 -1.01286 -3.11902 1.10372 1.00855 -1.10705 3.11544 0.96949 -1.23683 3.02187 -1.79830 0.36913 2.44066 -2.76534 0.39486 -1.40810 2.77082 0.72199 2.58061 0.47635 -1.57248 2.48002 -1.68449 0.38764 -1.50101 0.61767 2.68980 -1.31928 2.86882 0.84351 2.66425 0.56916 -1.45614 -2.87900 -0.78103 1.26201 1.22259 -2.96262 -0.91959 3.06616 0.96723 -1.10577 -1.00338 -3.10230 1.10788 -3.08744 -1.00120 1.08161 0.99566 3.08189 -1.11848 2.99298 0.91074 -1.11141 -1.20734 2.99360 0.97146 0.82588 -1.25636 3.00468 2.94623 -1.13566 0.95417 0.78105 2.98234 -1.21101 -1.23540 0.96589 3.05573 -1.11880 3.03838 1.02506 0.97104 -1.15496 3.11490 2.98801 0.86200 -1.15132 1.02069 3.06648 -1.09586 3.11044 -1.12695 0.99389 -1.11705 0.92874 3.04959 -1.01015 1.10914 -3.05854 -3.10698 -0.98769 1.12782 1.12499 -3.03891 -0.92340 1.09878 -1.05442 3.10349 -1.09251 3.03747 0.91219 3.08280 0.92960 -1.19568 3.13490 1.00079 -1.02025 -1.03698 3.11209 1.09105 0.98248 -1.15163 3.11051 3.13879 -1.04889 1.04003 -1.02506 1.07044 -3.12383 1.01523 3.11074 -1.08353 0.01753 -3.12639 -3.14140 -0.00214 3.13436 0.03437 0.01157 -3.08842 3.13068 -0.00129 -0.00861 -3.14058 -0.01002 -3.13725 3.09007 -0.03717 -3.13603 0.01032 -0.00414 -3.14097 -3.13797 -0.00118 -0.01080 3.12600 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00001 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-0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00007 -0.00005 -0.00001 0.00007 -0.00002 -0.00006 -0.00005 -0.00023 0.00001 0.00005 0.00016 0.00006 -0.00003 0.00014 -0.00009 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00009 -0.00003 0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00027 -0.00010 0.00013 -0.00005 0.00025 0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00025 -0.00028 0.00002 0.00002 0.00002 -0.00005 0.00001 -0.00010 0.00010 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00006 -0.00003 -0.00010 -0.00008 0.00027 0.00041 0.00044 -0.00211 -0.00244 -0.00235 0.00249 0.00289 -0.00005 -0.00013 -0.00018 -0.00011 -0.00019 -0.00023 -0.00029 -0.00016 -0.00013 -0.00026 -0.00013 -0.00009 -0.00018 -0.00022 -0.00018 -0.00022 -0.00025 -0.00021 0.00076 0.00064 0.00071 0.00052 0.00040 0.00047 0.00005 0.00006 0.00004 0.00014 0.00016 0.00014 0.00007 0.00017 0.00006 -0.00019 -0.00009 -0.00020 0.00047 0.00040 0.00049 0.00049 0.00042 0.00051 0.00048 0.00041 0.00050 0.00045 0.00015 0.00037 0.00030 0.00000 0.00022 0.00030 0.00000 0.00022 -0.00040 -0.00045 -0.00051 -0.00037 -0.00041 -0.00048 -0.00044 -0.00048 -0.00054 -0.00004 -0.00006 -0.00002 -0.00004 -0.00006 -0.00003 -0.00007 -0.00009 -0.00005 0.00021 0.00020 0.00025 0.00018 0.00018 0.00023 0.00022 0.00022 0.00027 -0.00020 0.00016 -0.00004 0.00001 0.00036 0.00016 -0.00027 0.00008 -0.00012 -0.00027 -0.00022 -0.00024 -0.00013 -0.00008 -0.00010 -0.00011 -0.00006 -0.00009 -0.00009 -0.00009 -0.00008 -0.00014 -0.00015 -0.00013 -0.00014 -0.00014 -0.00013 0.00052 0.00054 0.00015 0.00017 -0.00050 -0.00073 -0.00011 -0.00034 -0.00006 -0.00004 -0.00008 -0.00005 -0.00003 -0.00002 0.00019 0.00020 -0.00005 -0.00007 -0.00008 -0.00009 0.00010 0.00012 0.00010 0.00012 3.43140 3.44206 2.78565 2.78012 2.78796 1.87523 2.81110 2.64138 2.80927 2.79811 2.81351 2.80180 2.81115 2.80814 2.91972 2.08736 2.10809 2.09062 2.11762 2.92734 2.10653 2.09143 2.91973 2.09294 2.11370 2.90240 2.09006 2.11549 2.90661 2.08919 2.11766 2.90205 2.08884 2.91852 2.09743 2.09597 2.08355 2.10057 2.10101 2.08405 2.91710 2.09211 2.09789 2.08709 2.08453 2.08905 2.09115 2.09119 2.68482 2.68249 2.65712 2.66819 2.06682 2.66242 2.06487 2.65758 2.06624 1.90977 1.89406 2.08728 1.98367 1.98873 1.97304 1.95353 1.97729 1.91896 1.94604 1.88035 1.95938 1.91672 1.89432 1.86515 1.96281 1.87782 1.95978 1.90459 1.89397 1.86153 1.95466 1.96161 1.90525 1.87967 1.88950 1.86996 1.98359 1.88112 1.93646 1.89038 1.91125 1.85583 1.92163 1.89937 1.94532 1.91451 1.90071 1.88178 1.92160 1.91415 1.94075 1.89680 1.90543 1.88421 1.93485 1.95311 1.81434 1.96244 1.91169 1.88037 1.98564 1.88524 1.92055 1.91148 1.90497 1.85109 1.93907 1.84123 1.91283 1.94171 1.91292 1.91491 1.94490 1.91449 1.84144 1.90827 1.93950 1.91430 1.96826 1.89507 1.90380 1.92126 1.91168 1.86054 1.93776 1.92298 1.83135 1.94794 1.89544 1.92475 1.94532 1.93695 1.94011 1.88005 1.88092 1.87760 2.04249 2.17738 2.06316 2.08820 2.06839 2.12660 2.10766 2.08939 2.08541 2.06559 2.10127 2.11628 2.08114 2.09740 2.10455 2.07304 2.08800 2.12213 -1.01293 -3.11908 1.10366 1.00852 -1.10715 3.11536 0.96976 -1.23642 3.02232 -1.80042 0.36669 2.43832 -2.76285 0.39774 -1.40815 2.77069 0.72181 2.58050 0.47616 -1.57272 2.47973 -1.68465 0.38752 -1.50127 0.61754 2.68970 -1.31946 2.86860 0.84334 2.66403 0.56890 -1.45636 -2.87824 -0.78039 1.26272 1.22311 -2.96223 -0.91912 3.06620 0.96729 -1.10573 -1.00323 -3.10214 1.10802 -3.08736 -1.00103 1.08167 0.99547 3.08180 -1.11869 2.99345 0.91114 -1.11092 -1.20685 2.99403 0.97197 0.82636 -1.25595 3.00518 2.94669 -1.13551 0.95454 0.78135 2.98234 -1.21079 -1.23510 0.96589 3.05595 -1.11921 3.03793 1.02455 0.97067 -1.15538 3.11443 2.98757 0.86152 -1.15186 1.02065 3.06643 -1.09588 3.11039 -1.12701 0.99386 -1.11712 0.92866 3.04953 -1.00995 1.10934 -3.05829 -3.10680 -0.98751 1.12805 1.12521 -3.03869 -0.92313 1.09858 -1.05427 3.10344 -1.09250 3.03783 0.91236 3.08253 0.92968 -1.19580 3.13463 1.00057 -1.02049 -1.03711 3.11201 1.09095 0.98237 -1.15170 3.11043 3.13871 -1.04898 1.03995 -1.02521 1.07029 -3.12396 1.01510 3.11060 -1.08366 0.01805 -3.12586 -3.14126 -0.00197 3.13386 0.03364 0.01147 -3.08875 3.13062 -0.00133 -0.00869 -3.14064 -0.01005 -3.13728 3.09026 -0.03697 -3.13608 0.01026 -0.00421 -3.14106 -3.13786 -0.00105 -0.01070 3.12611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.008262 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.202718e-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 R56 R57 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 22 26 16 17 14 53 19 21 8 10 11 9 12 13 9 27 28 29 30 14 31 32 15 33 34 16 35 36 17 37 38 19 39 18 40 41 42 43 44 45 20 46 47 48 49 50 51 52 22 23 24 25 54 26 55 26 56 1.8158 1.8215 1.4741 1.4712 1.4753 0.9923 1.4875 1.3978 1.4866 1.4807 1.4889 1.4827 1.4877 1.486 1.545 1.1046 1.1155 1.1063 1.1206 1.5491 1.1147 1.1067 1.545 1.1075 1.1185 1.5359 1.106 1.1195 1.5381 1.1055 1.1206 1.5357 1.1054 1.5444 1.1099 1.1091 1.1026 1.1116 1.1118 1.1028 1.5437 1.1071 1.1102 1.1044 1.1031 1.1055 1.1066 1.1066 1.4208 1.4195 1.4061 1.412 1.0937 1.4089 1.0927 1.4063 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 A102 A103 A104 A105 16 14 19 8 8 10 9 9 12 6 6 6 9 9 27 7 7 7 8 8 29 6 6 6 14 14 31 6 6 6 15 15 33 7 7 7 16 16 35 7 7 7 17 17 37 4 4 4 10 10 19 11 11 11 18 18 40 3 3 3 12 12 42 3 3 3 13 13 44 15 15 15 20 20 46 5 5 5 14 14 48 18 18 18 50 50 51 5 5 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 4 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 53 21 10 11 11 12 13 13 9 27 28 27 28 28 8 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 10 19 39 19 39 39 18 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 20 46 47 46 47 47 14 48 49 48 49 49 50 51 52 51 52 52 22 23 23 21 24 24 25 54 54 26 55 55 26 56 56 24 25 25 109.4194 108.5311 119.6078 113.6559 113.9461 113.0445 111.9191 113.2966 109.9408 111.4968 107.7383 112.2613 109.8165 108.5457 106.8631 112.4603 107.5825 112.2881 109.1358 108.5141 106.6582 111.9921 112.3872 109.1674 107.6949 108.2665 107.1389 113.6543 107.7785 110.9478 108.3089 109.5063 106.3353 110.1017 108.8258 111.456 109.6941 108.9041 107.8185 110.0954 109.6757 111.1978 108.6748 109.174 107.9609 110.8618 111.9178 103.9537 112.4366 109.5224 107.7338 113.7705 108.0087 110.0446 109.5212 109.1474 106.0579 111.1014 105.4956 109.598 111.2513 109.6009 109.7159 111.4357 109.6944 105.5075 109.3306 111.1269 109.6809 112.7719 108.5817 109.078 110.0819 109.5315 106.6 111.0407 110.1841 104.9208 111.6117 108.5869 110.2771 111.4594 110.9788 111.1591 107.7189 107.7697 107.5785 117.0115 124.7711 118.2092 119.6434 118.5086 121.8478 120.759 119.7188 119.4796 118.3479 120.394 121.2558 119.2415 120.1706 120.5827 118.7757 119.6344 121.5894 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D145 17 17 17 16 16 16 53 53 53 21 21 21 19 19 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 6 6 6 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 4 4 4 10 10 10 39 39 39 11 11 11 40 40 40 41 41 41 15 15 15 46 46 46 47 47 47 5 5 23 23 5 5 22 22 1 1 21 21 21 21 54 54 22 22 55 55 23 23 56 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 17 17 17 14 14 14 19 19 19 21 21 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 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 12 42 43 13 44 45 10 19 39 14 48 49 22 23 9 27 28 9 27 28 14 31 32 14 31 32 15 33 34 15 33 34 8 29 30 8 29 30 16 35 36 16 35 36 17 37 38 17 37 38 7 29 30 7 29 30 7 29 30 4 19 39 4 19 39 4 19 39 18 40 41 18 40 41 18 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 5 48 49 5 48 49 5 48 49 20 46 47 20 46 47 20 46 47 50 51 52 50 51 52 50 51 52 1 24 1 24 25 54 25 54 26 55 26 55 26 56 26 56 2 25 2 25 2 24 2 -58.0326 -178.7066 63.2383 57.7855 -63.4292 178.5017 55.5477 -70.865 173.1405 -103.0352 21.1493 139.8398 -158.4421 22.6236 -80.6783 158.7562 41.3669 147.8582 27.2927 -90.0966 142.0949 -96.514 22.2103 -86.0014 35.3897 154.114 -75.589 164.371 48.3298 152.6503 32.6103 -83.4309 -164.9547 -44.7494 72.3076 70.0491 -169.7457 -52.6887 175.6778 55.4185 -63.3562 -57.4893 -177.7487 63.4767 -176.8971 -57.3646 61.9716 57.0469 176.5793 -64.0844 171.485 52.1815 -63.679 -69.1757 171.5208 55.6603 47.3196 -71.9838 172.1556 168.8068 -65.0687 54.67 44.7509 170.8754 -69.3859 -70.783 55.3415 175.0802 -64.1027 174.0862 58.7315 55.6367 -66.1744 178.4709 171.2001 49.389 -65.9657 58.4811 175.6965 -62.7882 178.2149 -64.5697 56.9456 -64.0023 53.2131 174.7285 -57.8775 63.549 -175.2415 -178.0169 -56.5904 64.6192 64.457 -174.1165 -52.9069 62.9556 -60.4139 177.8166 -62.5962 174.0343 52.2649 176.6315 53.262 -68.5075 179.6165 57.3409 -58.4562 -59.4146 178.3097 62.5127 56.292 -65.9836 178.2193 179.8397 -60.0969 59.5893 -58.7319 61.3316 -178.9822 58.1686 178.2321 -62.0818 1.0042 -179.1292 -179.9892 -0.1226 179.5857 1.9694 0.6631 -176.9532 179.375 -0.074 -0.4931 -179.9421 -0.5741 -179.7514 177.0478 -2.1295 -179.6812 0.5916 -0.2371 -179.9643 -179.7923 -0.0674 -0.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.1208999999997 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.8408 2.8518 -0.0234 2.9733 -180.4052 -178.6307 -174.8332 -5.8016 -8.0312 -4.5743 -2.4488 -0.6743 3.1232 -5.8016 -8.0312 -4.5743 45.4784 205.5574 -210.4960 -20.3637 112.2950 -54.9254 -20.5294 77.9708 -63.4954 37.5693 -7429.3793 -7798.1280 -4895.7871 469.0316 -2247.8054 657.1873 1736.9297 -2180.2378 1876.1255 -2810.7956 -2059.9243 -2284.9804 480.1646 -936.0557 213.6699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.1208999999997 AuxInfo=1/0/N:20,18,15,25,23,11,9,8,12,13,16,17,24,10,19,26,14,22,21,2,1,7,6,4,3,5/E:(9,10)(11,12)/CRV:4.3,5.3,13.3,16.3,18.3,19.3/rA:56ClClOOONNCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s7;s4s10;s11;s3s12;s3s13;s15;s5s14;s18;s5;s1s21;s21;s22;s23;s2s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1858531 0.0881858 0.0647510 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= 311 312 312 312 314 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 123890 LenC2= 20248 LenP2D= 59612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.88D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1995.16427917610 -1995.28458562132 -0.120306445219 -1995.60360641196 -0.319020790636 -1995.60085410221 0.002752309744 -1995.63238849509 -0.031534392878 -1995.63366555169 -0.001277056605 -1995.63373841184 -0.000072860149 -1995.63375790038 -0.000019488532 -1995.63402223873 -0.000264338357 -1995.63403008023 -0.000007841502 -1995.63402748324 0.000002596993 -1995.63403125939 -0.000003776145 -1995.63403132982 -0.000000070437 -1995.63403133089 -0.000000001071 -1995.63403133117 -0.000000000280 -1995.63403133109 0.000000000085 -1995.63403133 16 1.988712338271e+03 -1.027758211322e+04 3.501090512861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. 3.30809204e-01 1.12198626e+00 -9.22306314e-03 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 17 17 8 8 8 7 7 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 1 1 1 -0.038679107 -0.012804355 -0.018200153 0.020148164 -0.031364840 0.030617826 -0.004609176 -0.015238019 -0.011409011 0.021107698 0.006697006 0.022638031 -0.002301454 0.003226232 -0.002929140 -0.014484333 0.007137638 0.014120740 0.013779370 -0.013144022 -0.008011373 0.010952161 0.001489099 -0.009741584 -0.011887250 0.004325378 0.010674684 0.001023427 -0.001384806 -0.012614871 0.003404319 -0.002698262 -0.003937420 -0.009330211 0.005315715 0.008090985 -0.007246921 0.009306798 0.006604646 -0.001545053 0.005367948 -0.008257912 0.001385905 0.002017885 0.003186043 0.004845863 -0.008838500 0.003445166 0.001125012 0.001433563 -0.010529941 0.001024994 -0.004470460 -0.000296025 -0.012612079 0.008506075 -0.021808407 0.003599319 0.000337243 -0.004161627 -0.006432376 -0.008252155 0.002938457 0.032677972 0.006049912 0.016203427 0.005524023 0.007337338 -0.003105837 -0.001122685 -0.004683609 0.002152004 0.007249999 0.000884448 0.003230407 -0.010152198 0.017042624 -0.016219947 0.003182819 -0.004193592 0.003592745 0.000560714 -0.001308447 0.002649727 -0.007944215 0.001438345 -0.004647734 -0.001676211 0.000617799 -0.003037107 0.000347854 0.003879259 -0.001378490 0.002241450 0.004648358 -0.003219889 -0.001905855 -0.001973555 -0.001689593 -0.002886000 -0.001955161 0.003680322 -0.001234532 -0.000150851 -0.003999615 0.000928383 -0.000597594 -0.003277696 -0.000558653 -0.001741473 0.000310257 0.002569985 -0.003587828 0.000099320 -0.008130632 -0.007976073 -0.001400016 0.000462702 0.001767132 -0.000098924 0.000937933 0.001294753 -0.000160484 0.002016171 0.001169091 0.007291572 0.000190177 0.002874535 0.006028249 -0.000701642 0.006627844 0.001220053 0.000242953 0.007434490 -0.001184678 -0.001169710 0.001275235 0.000828939 0.000519325 0.001899098 0.001341108 0.002511503 0.001953139 -0.000432476 0.006945358 0.007602698 0.003863651 0.005075354 -0.000656898 -0.004578858 -0.005595713 -0.003683425 -0.002184749 -0.001683171 0.006874400 0.000713827 -0.003467743 -0.005811496 0.005271387 0.000030947 -0.000759119 0.000737849 -0.000176535 -0.000384596 0.000154249 0.000921603 -0.000171942 0.000827887 0.038679107 0.008485175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1995.66172093724 -1995.66174106727 -0.000020130036 -1995.66174109017 -0.000000022899 -1995.66174115025 -0.000000060081 -1995.66174116866 -0.000000018407 -1995.66174117241 -0.000000003751 -1995.66174117242 -0.000000000010 -1995.66174117243 -0.000000000004 -1995.66174117 8 1.987715145926e+03 -1.011360050212e+04 3.419627484113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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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22.616057 22.633387 22.648869 22.659800 22.666351 22.668377 22.674219 22.753139 31.544084 31.548788 41.494972 41.528084 41.552637 217.655539 217.761075 137.016915 137.016900 29.116201 29.118395 29.118350 22.049476 22.049394 15.956565 15.955454 15.956563 15.959143 15.957454 15.954158 15.958498 15.954880 15.958418 15.954513 15.957150 15.958468 15.957709 15.957320 15.957213 15.957400 15.957797 15.958851 15.957727 21.398394 21.398132 20.478867 20.478975 20.497798 20.498186 20.497732 20.497639 2.497946 2.549399 2.391884 1.726373 1.831967 1.886449 2.581782 2.402189 1.579129 1.543660 1.932377 1.515012 1.670472 1.806316 1.622638 1.640223 1.627204 1.517970 1.543509 1.668924 1.594723 1.685167 1.351913 1.353820 1.312921 1.524767 1.368073 1.400426 1.166055 1.507540 1.169329 1.582653 1.354702 1.403569 1.158651 1.248819 1.182297 1.404132 1.283124 1.175055 1.252445 1.279817 1.289702 1.301376 1.393525 1.573778 1.664184 1.466698 1.346550 1.294666 1.460604 1.361904 1.406999 1.304296 1.370869 1.396454 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2.039025 2.055779 2.149686 2.357497 1.941259 1.952882 2.104468 1.937983 2.321541 2.179162 1.843694 2.165469 2.232553 2.035810 2.380551 2.080286 2.695899 2.170215 1.917542 2.545714 2.280309 1.959122 2.361211 2.922600 2.392848 2.269742 2.923174 2.601287 3.021051 2.677156 2.510359 2.584536 2.531920 2.511952 2.563388 2.728474 2.844030 2.733617 2.680863 2.813714 2.773361 2.838505 2.781567 2.880600 2.816948 2.783276 2.877578 2.943665 2.883141 2.965434 2.869528 3.021591 2.881337 2.880926 2.860926 3.096938 2.888732 2.936592 2.936712 3.006809 3.019566 2.864713 2.764254 2.732801 2.772361 2.614923 2.734291 2.656098 3.335559 2.704236 2.953029 2.734909 2.777213 2.749040 2.733380 2.729908 2.990653 2.836299 2.936216 2.749708 2.700503 2.682446 2.679708 2.977529 2.816008 2.888088 2.871308 2.810697 3.037763 2.916198 3.121116 2.921333 3.176002 2.945099 3.016107 3.009025 4.057641 3.695211 4.994011 4.933727 5.415583 16.518829 16.516374 16.546894 16.532167 16.556057 16.537210 34.833499 34.894615 57.407667 57.410984 57.403702 57.406285 57.413180 57.403539 57.406937 57.410417 57.400143 57.398589 57.382997 57.392981 57.384119 57.389998 57.390807 57.395255 57.380681 57.381293 57.383612 80.071853 80.071484 105.848799 105.847473 105.840726 561.871642 561.988498 1.987715145926D+03 PT14700.300S 2017-11-10T18:16:53.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74382 1.22403 0.97457 1.00941 1.09140 0.92221 1.78707 1.80261 1.79908 0.22787 0.22684 0.22731 0.73141 0.92713 0.87991 0.61432 0.91837 0.87040 0.74381 1.22405 0.97427 1.01005 1.08690 0.92484 1.79966 1.79476 1.79466 0.22727 0.22758 0.22786 0.88763 0.82636 0.82202 0.87686 0.77171 0.78483 1.13234 0.85942 0.94550 0.88286 1.32879 1.06549 1.03936 0.47726 0.27850 0.22670 1.13227 0.85953 0.94144 0.89553 1.22342 1.21254 1.03325 0.46290 0.40751 0.26307 1.13226 0.85938 0.93907 0.90634 1.19555 1.07800 1.18424 0.37768 0.25730 0.34010 1.15949 0.83078 0.83245 0.79955 1.00768 0.91335 1.06195 0.19811 0.07558 0.24774 1.15951 0.83075 0.83575 0.79105 1.03110 0.96919 0.97649 0.23525 0.14806 0.13299 1.17438 0.81409 0.73590 0.62227 0.81503 0.86769 0.93272 0.10622 0.05932 0.23472 1.17434 0.81408 0.73232 0.65856 0.81758 0.87142 0.93941 0.07302 0.07242 0.21498 1.17433 0.81413 0.73142 0.66267 0.85489 0.94194 0.83929 0.06440 0.18039 0.15075 1.17437 0.81414 0.73219 0.64334 0.93504 0.78118 0.90333 0.19830 0.05629 0.12860 1.17434 0.81418 0.73496 0.61548 0.90189 0.80371 0.92667 0.10218 0.07980 0.18437 1.17434 0.81416 0.73487 0.61400 0.89341 0.93648 0.80151 0.10887 0.18130 0.09458 1.17447 0.81399 0.75281 0.51227 0.85733 0.92580 0.76195 0.06160 0.18839 0.05053 1.17430 0.81419 0.72618 0.61617 0.88697 0.91078 0.86272 0.14572 0.18865 0.05215 1.17438 0.81413 0.74538 0.60586 0.89931 0.96284 0.73729 0.11793 0.20070 0.07407 1.17439 0.81414 0.74682 0.59965 0.91320 0.74862 0.93754 0.12738 0.07554 0.18767 1.17428 0.81430 0.72605 0.58891 0.87727 0.92131 0.86321 0.13760 0.18526 0.04594 1.17440 0.81404 0.74847 0.63342 0.93406 0.74425 0.91771 0.17549 0.04946 0.16508 1.17422 0.81434 0.72623 0.67654 0.91991 0.91615 0.88370 0.22826 0.21728 0.14703 1.17436 0.81396 0.77520 0.21315 0.89810 0.85656 0.81423 -0.03030 -0.10883 0.09473 1.17429 0.81391 0.74221 0.67808 0.81583 0.92644 0.88101 0.03021 0.11761 0.17256 1.17428 0.81412 0.74898 0.50512 0.87905 0.93294 0.84430 0.07868 0.18313 0.16187 1.17433 0.81403 0.75014 0.50622 0.88268 0.91787 0.83613 0.03378 0.16926 0.11430 1.17434 0.81406 0.74989 0.53171 0.91041 0.87685 0.84416 0.17543 -0.00807 0.17238 1.17433 0.81402 0.75072 0.61422 0.90390 0.87324 0.83287 0.05114 0.02490 0.12181 0.51612 0.27897 0.51327 0.27404 0.51010 0.23942 0.51399 0.29466 0.51279 0.25642 0.51061 0.26360 0.51479 0.28536 0.51602 0.28161 0.51192 0.27960 0.51259 0.29367 0.51362 0.28534 0.51203 0.28805 0.51095 0.25572 0.51367 0.28991 0.51514 0.29264 0.51594 0.27310 0.51579 0.29302 0.51553 0.29071 0.51616 0.27331 0.51124 0.27261 0.51534 0.29871 0.51534 0.24597 0.50688 0.25631 0.51533 0.26571 0.51503 0.27355 0.51511 0.27474 0.49080 0.15362 0.50853 0.18648 0.50860 0.21376 0.51228 0.22928 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 54 55 56 Cl Cl O O O N N 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 H H H 0.022252 -0.005118 -0.236219 -0.431465 -0.269917 -0.126667 -0.110143 -0.362344 -0.368128 -0.414220 -0.366770 -0.337580 -0.353501 -0.099139 -0.377829 -0.331901 -0.324956 -0.334136 -0.356384 -0.703668 0.498860 -0.352129 -0.322467 -0.198748 -0.241138 -0.161153 0.204909 0.212684 0.250477 0.191348 0.230799 0.225791 0.199853 0.202372 0.208479 0.193742 0.201036 0.199921 0.233326 0.196420 0.192220 0.210965 0.191190 0.193756 0.210521 0.216155 0.185955 0.238693 0.236811 0.218959 0.211429 0.210150 0.355582 0.304987 0.277644 0.258436 0.00000 -13.99819 -13.99063 -9.99457 -9.98250 -9.97825 -9.96626 -9.96469 -9.93976 -9.93567 -9.93502 -9.93322 -9.93189 -9.92982 -9.92622 -9.92130 -9.91908 -9.91493 -9.91473 -9.89653 -9.89272 -9.88440 -9.19421 -9.18965 -7.02028 -7.01554 -7.00623 -7.00563 -7.00156 -7.00132 -0.98822 -0.94218 -0.92672 -0.84786 -0.83299 -0.83087 -0.79738 -0.76145 -0.72440 -0.71508 -0.69600 -0.69391 -0.68465 -0.67214 -0.65128 -0.63022 -0.60211 -0.58430 -0.58164 -0.56843 -0.55654 -0.54368 -0.53370 -0.50802 -0.49834 -0.49455 -0.46945 -0.45945 -0.45161 -0.44713 -0.44130 -0.43749 -0.42497 -0.41774 -0.41449 -0.41223 -0.40462 -0.40406 -0.40154 -0.39741 -0.38780 -0.38055 -0.37621 -0.37036 -0.36882 -0.36342 -0.35922 -0.35117 -0.34718 -0.34394 -0.33967 -0.33208 -0.32735 -0.32635 -0.31432 -0.31295 -0.31025 -0.30812 -0.30326 -0.29479 -0.29021 -0.28778 -0.28528 -0.28142 -0.27898 -0.27447 -0.26919 -0.25146 -0.24425 -0.23803 -0.20843 -0.19814 -0.17144 -0.16674 -0.06532 -0.05218 -0.04350 -0.00750 0.01873 0.04378 0.05379 0.07032 0.07180 0.07329 0.07836 0.08281 0.08752 0.09671 0.09847 0.10307 0.10742 0.11041 0.11212 0.11458 0.11813 0.12740 0.13131 0.13591 0.13749 0.14124 0.14326 0.14693 0.14988 0.15059 0.15175 0.15799 0.16190 0.16633 0.17087 0.17559 0.17771 0.18091 0.18488 0.18524 0.18772 0.19393 0.19514 0.20004 0.20405 0.20769 0.21299 0.21560 0.21679 0.22237 0.22803 0.23329 0.23636 0.24272 0.24812 0.24901 0.25507 0.26250 0.27228 0.27406 0.27490 0.28342 0.29304 0.29869 0.30867 0.31171 0.31842 0.32400 0.32552 0.32758 0.33048 0.33403 0.33682 0.34062 0.34493 0.35110 0.35376 0.35843 0.36656 0.36828 0.37106 0.37615 0.37862 0.38094 0.38458 0.38736 0.38794 0.39757 0.39947 0.40775 0.41257 0.41801 0.42089 0.43241 0.43728 0.44503 0.45335 0.45393 0.46318 0.47090 0.47549 0.48705 0.49325 0.50202 0.50548 0.51396 0.52842 0.54130 0.54796 0.55254 0.57395 0.58104 0.59061 0.59324 0.61171 0.62520 0.64441 0.64987 0.66880 0.67308 0.68492 0.69608 0.71133 0.72806 0.73672 0.74696 0.76276 0.77249 0.78116 0.80116 0.81919 0.83237 0.85109 0.85915 0.86670 0.87159 0.87590 0.88860 0.89928 0.90375 0.91241 0.91536 0.92557 0.93001 0.94265 0.95021 0.95468 0.96875 0.97428 0.98896 0.99027 1.00028 1.00848 1.01416 1.02797 1.03521 1.04990 1.05634 1.07276 1.07823 1.08753 1.08926 1.09399 1.10811 1.11223 1.12867 1.13544 1.13788 1.14217 1.15729 1.15929 1.17746 1.18160 1.18384 1.20154 1.22509 1.24456 1.25896 1.26757 1.28077 1.30484 1.31446 1.33713 1.37593 1.38811 1.41876 1.42064 1.43339 1.49880 1.53726 1.60197 1.70955 1.71614 1.80722 5.86392 5.87475 5.89867 5.90006 5.90633 5.96267 8.76163 8.85029 22.23061 22.46098 22.46962 22.48752 22.49914 22.54862 22.55260 22.56004 22.58115 22.60612 22.61178 22.61606 22.63339 22.64887 22.65980 22.66635 22.66838 22.67422 22.75314 31.54408 31.54879 41.49497 41.52808 41.55264 217.65554 217.76108 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71539 -100.71067 -18.81157 -18.77577 -18.75333 -13.99819 -13.99063 -9.99457 -9.98250 -9.97825 -9.96626 -9.96469 -9.93976 -9.93567 -9.93502 -9.93322 -9.93189 -9.92982 -9.92622 -9.92130 -9.91908 -9.91493 -9.91473 -9.89653 -9.89272 -9.88440 -9.19421 -9.18965 -7.02028 -7.01554 -7.00623 -7.00563 -7.00156 -7.00132 -0.98822 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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 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74384 1.22402 0.97470 1.01010 1.09079 0.92604 1.78791 1.80084 1.79858 0.22849 0.22731 0.22791 0.73381 0.90089 0.86729 0.68802 0.90660 0.89347 0.74383 1.22402 0.97461 1.01038 1.08869 0.92832 1.79570 1.79414 1.79766 0.22796 0.22794 0.22808 0.83246 0.81415 0.85448 0.83107 0.79622 0.88013 1.13243 0.85935 0.95002 0.90130 1.23565 1.00848 1.15647 0.41013 0.23345 0.35970 1.13236 0.85946 0.94633 0.91431 1.23792 1.18475 1.01204 0.47665 0.39222 0.28678 1.13230 0.85939 0.93976 0.91273 1.16315 1.05260 1.21792 0.36856 0.24723 0.38331 1.15934 0.83097 0.82022 0.76851 1.03585 0.94711 1.03854 0.22596 0.09423 0.20497 1.15941 0.83087 0.83020 0.76038 0.97599 0.90326 1.12618 0.15658 0.06412 0.28541 1.17434 0.81415 0.73256 0.64033 0.81518 0.88069 0.93340 0.10472 0.07568 0.21443 1.17435 0.81411 0.73329 0.63268 0.82376 0.86880 0.93540 0.09091 0.05456 0.23065 1.17433 0.81416 0.73168 0.65227 0.86505 0.94755 0.82526 0.07994 0.20522 0.13425 1.17436 0.81417 0.73197 0.64690 0.93908 0.78320 0.89830 0.20761 0.06720 0.11058 1.17432 0.81417 0.73346 0.61096 0.90085 0.78945 0.94658 0.10357 0.05264 0.21968 1.17432 0.81419 0.73328 0.61237 0.86582 0.91810 0.85425 0.06928 0.14724 0.14002 1.17449 0.81399 0.75018 0.52052 0.88472 0.92678 0.72469 0.07464 0.17118 0.04233 1.17432 0.81420 0.72602 0.61829 0.88346 0.90804 0.86116 0.13825 0.17612 0.06047 1.17441 0.81414 0.74400 0.61544 0.83695 0.92815 0.82074 0.08991 0.17109 0.12623 1.17441 0.81415 0.74381 0.61722 0.90641 0.71265 0.96736 0.13248 0.05240 0.20516 1.17430 0.81430 0.72549 0.59835 0.87164 0.91943 0.86052 0.13092 0.18396 0.05360 1.17443 0.81405 0.74801 0.64448 0.94738 0.71749 0.91929 0.17547 0.04119 0.15976 1.17426 0.81437 0.72465 0.68880 0.91718 0.91310 0.86956 0.23034 0.22028 0.13806 1.17441 0.81401 0.77326 0.25432 0.85445 0.86237 0.82600 0.03257 -0.18916 0.13527 1.17444 0.81392 0.73879 0.72585 0.79195 0.90927 0.84893 0.06301 0.03823 0.19032 1.17433 0.81413 0.75119 0.52003 0.86498 0.95294 0.81519 0.05626 0.17974 0.18529 1.17436 0.81406 0.75261 0.51461 0.86425 0.94733 0.81368 0.01190 0.16915 0.13737 1.17438 0.81408 0.75205 0.53566 0.90432 0.89128 0.82164 0.18254 -0.04728 0.19993 1.17447 0.81403 0.74721 0.65098 0.84986 0.86593 0.82701 0.04056 -0.02900 0.16889 0.51990 0.26809 0.51136 0.27595 0.51507 0.24107 0.50961 0.31239 0.51156 0.25925 0.51370 0.25773 0.51719 0.28430 0.51370 0.28234 0.51302 0.26504 0.50953 0.30011 0.51621 0.28087 0.50879 0.30277 0.51660 0.25934 0.51217 0.29388 0.51440 0.29571 0.51586 0.27037 0.51214 0.29625 0.51205 0.29741 0.51595 0.27144 0.51257 0.27625 0.51398 0.30361 0.51403 0.25112 0.50838 0.24521 0.51112 0.27199 0.51063 0.27986 0.51078 0.28205 0.48596 0.16064 0.50767 0.19585 0.50676 0.21102 0.51057 0.23021 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 54 55 56 Cl Cl O O O N N 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 H H H -0.030598 -0.049817 -0.246979 -0.442838 -0.276948 -0.125694 -0.092406 -0.385492 -0.358508 -0.429709 -0.373376 -0.345690 -0.328865 -0.083522 -0.360328 -0.321050 -0.326043 -0.332487 -0.341543 -0.690584 0.462494 -0.294719 -0.314075 -0.199316 -0.228604 -0.109935 0.212006 0.212690 0.243863 0.178003 0.229186 0.228572 0.198511 0.203958 0.221938 0.190352 0.202924 0.188445 0.224052 0.193951 0.189891 0.213774 0.191613 0.190544 0.212611 0.211175 0.182411 0.234849 0.246406 0.216891 0.209510 0.207169 0.353406 0.296484 0.282226 0.259220 0.00000 2.04707586e-01 1.55779226e+00 -1.42325464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5203 3.9595 -0.3618 4.0099 -182.7583 -175.8924 -179.5274 -4.8316 -9.3376 -4.8723 -3.3656 3.5003 -0.1347 -4.8316 -9.3376 -4.8723 -14.4291 213.1281 -199.0554 -43.0615 157.4318 -51.5984 -28.9647 86.2679 -79.6894 48.0533 -9229.1233 -7756.9668 -4914.5659 790.5735 -2574.0626 1004.2118 1651.5204 -2511.7842 1726.9539 -3134.1567 -2423.1626 -2311.8409 469.7588 -1017.6433 290.5579 0 -1995.6617412 4.679E-9 1.466E-5 -2.5022401,2.6023595,-0.1001194,-3.5921548,-6.9422842,-3.622408 C01 [X(C19H30Cl2N2O3)] 0.2047076 1.5577923 -0.1423255 @ 0.000018079 0.000004880 0.000004201 -0.000013639 0.000012658 -0.000007118 0.000013484 -0.000003039 0.000005703 0.000001878 0.000005615 0.000007307 -0.000022831 0.000014204 0.000028800 0.000002794 0.000026123 0.000033494 0.000037028 -0.000025165 -0.000023992 0.000014610 0.000044433 -0.000006737 -0.000058147 -0.000059658 -0.000026188 -0.000019388 0.000018193 -0.000036960 0.000000142 -0.000072719 0.000018613 -0.000008036 0.000026412 0.000007709 0.000003073 -0.000003306 0.000014077 -0.000014945 0.000005950 -0.000005177 -0.000005264 0.000024936 -0.000010457 -0.000001726 -0.000001334 -0.000011596 0.000013150 0.000017460 -0.000005334 0.000003398 0.000008111 0.000010270 0.000015296 0.000015097 0.000008709 -0.000001207 0.000000934 0.000000578 0.000004286 -0.000013012 -0.000023738 -0.000016428 -0.000029810 -0.000014703 -0.000012181 0.000001946 0.000015277 0.000000371 0.000024599 -0.000002761 -0.000010146 0.000007343 -0.000002949 0.000020123 -0.000031120 0.000019375 0.000004863 -0.000000865 0.000004343 -0.000006921 -0.000017139 0.000007299 0.000005260 0.000013525 0.000006617 0.000000397 -0.000002241 0.000001178 -0.000001153 0.000006930 0.000017407 0.000003560 0.000000149 -0.000007269 -0.000008569 0.000007241 0.000008792 -0.000001182 0.000010226 0.000002941 0.000001868 -0.000000050 -0.000002517 0.000003864 -0.000003796 -0.000008073 0.000005272 0.000001923 -0.000000589 0.000005775 0.000002398 -0.000008387 0.000008747 -0.000005754 0.000001772 0.000002770 -0.000006241 -0.000004056 -0.000002159 -0.000005856 0.000005148 0.000001502 -0.000004624 -0.000006808 -0.000000505 -0.000001587 -0.000007888 -0.000004222 -0.000008518 -0.000006048 0.000004238 -0.000001232 -0.000007017 -0.000000518 -0.000002647 -0.000000204 0.000001110 0.000002315 0.000002129 0.000003687 -0.000007255 0.000010312 0.000002266 -0.000004317 -0.000007491 0.000003274 0.000004412 0.000004547 0.000003270 0.000003518 0.000002871 0.000001324 0.000003580 0.000002636 -0.000005330 -0.000010308 0.000001323 0.000003789 0.000010150 -0.000011141 0.000000071 -0.000005414 -0.000000878 -0.000000122 0.000001745 0.000002644 375.1208999999997 AuxInfo=1/0/N:20,18,15,25,23,11,9,8,12,13,16,17,24,10,19,26,14,22,21,2,1,7,6,4,3,5/E:(9,10)(11,12)/CRV:4.3,5.3,13.3,16.3,18.3,19.3/rA:56ClClOOONNCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s7;s4s10;s11;s3s12;s3s13;s15;s5s14;s18;s5;s1s21;s21;s22;s23;s2s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210558 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H30Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.1208999999997 0 1 AuxInfo=1/0/N:20,18,15,25,23,11,9,8,12,13,16,17,24,10,19,26,14,22,21,2,1,7,6,4,3,5/E:(9,10)(11,12)/CRV:4.3,5.3,13.3,16.3,18.3,19.3/rA:56ClClOOONNCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s7;s4s10;s11;s3s12;s3s13;s15;s5s14;s18;s5;s1s21;s21;s22;s23;s2s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12282.inp" -scrdir="/scratch/" chk=000210558-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210558 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 35 35 16 16 16 14 14 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 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| 0.000251 0.000058 0.076148 0.023044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.911918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2710.5961487060 336 768 336 108 108 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 56 56 56 1.00e+00 60 F C19H30Cl2N2O3 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 0 0 0 375.1208999999997 AuxInfo=1/0/N:20,18,15,25,23,11,9,8,12,13,16,17,24,10,19,26,14,22,21,2,1,7,6,4,3,5/E:(9,10)(11,12)/CRV:4.3,5.3,13.3,16.3,18.3,19.3/rA:56ClClOOONNCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s7;s4s10;s11;s3s12;s3s13;s15;s5s14;s18;s5;s1s21;s21;s22;s23;s2s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1858531 0.0881858 0.0647510 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= 25200 NPrTT= 123890 LenC2= 20248 LenP2D= 59612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.87D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1995.22333923653 -1995.32998097355 -0.106641737026 -1995.62930968843 -0.299328714873 -1995.62942877814 -0.000119089711 -1995.66008040046 -0.030651622321 -1995.66155091927 -0.001470518814 -1995.66162054933 -0.000069630057 -1995.66164543881 -0.000024889483 -1995.66159903833 0.000046400484 -1995.66160555632 -0.000006517995 -1995.66160294955 0.000002606776 -1995.66160758040 -0.000004630850 -1995.66160765121 -0.000000070814 -1995.66160765276 -0.000000001546 -1995.66160765275 0.000000000010 -1995.66160765293 -0.000000000186 -1995.66160765 16 1.987715659052e+03 -1.011360136080e+04 3.419627945388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652284 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= 680000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 4.28D+02 1.05D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.10D+02 2.81D+00. 168 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 8.49D-01 1.45D-01. 168 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 8.94D-04 3.08D-03. 93 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.44D-07 2.61D-05. 7 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.25D-11 2.29D-07. 2 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 3.74D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 774 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.200 6.027 262.021 -2.384 5.576 170.140 512.500 -2.078 438.009 -5.754 19.091 277.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12024S 2017-11-10T19:07:16.000+01:00 -100.71537 -100.71067 -18.81155 -18.77577 -18.75333 -13.99819 -13.99063 -9.99457 -9.98250 -9.97825 -9.96625 -9.96469 -9.93976 -9.93566 -9.93502 -9.93322 -9.93189 -9.92982 -9.92622 -9.92129 -9.91908 -9.91493 -9.91473 -9.89653 -9.89272 -9.88440 -9.19419 -9.18965 -7.02026 -7.01554 -7.00621 -7.00561 -7.00157 -7.00133 -0.98821 -0.94219 -0.92672 -0.84786 -0.83299 -0.83087 -0.79737 -0.76144 -0.72439 -0.71508 -0.69600 -0.69391 -0.68464 -0.67214 -0.65128 -0.63022 -0.60211 -0.58430 -0.58164 -0.56843 -0.55654 -0.54368 -0.53370 -0.50802 -0.49834 -0.49455 -0.46945 -0.45945 -0.45161 -0.44713 -0.44130 -0.43749 -0.42497 -0.41774 -0.41448 -0.41222 -0.40461 -0.40406 -0.40153 -0.39741 -0.38779 -0.38055 -0.37621 -0.37036 -0.36882 -0.36342 -0.35922 -0.35116 -0.34718 -0.34394 -0.33966 -0.33208 -0.32735 -0.32635 -0.31432 -0.31295 -0.31025 -0.30812 -0.30326 -0.29479 -0.29021 -0.28778 -0.28529 -0.28142 -0.27897 -0.27446 -0.26919 -0.25146 -0.24425 -0.23802 -0.20843 -0.19814 -0.17144 -0.16673 -0.06532 -0.05217 -0.04350 -0.00749 0.01874 0.04378 0.05380 0.07032 0.07180 0.07330 0.07836 0.08281 0.08752 0.09671 0.09847 0.10307 0.10742 0.11041 0.11212 0.11458 0.11814 0.12741 0.13131 0.13591 0.13749 0.14125 0.14327 0.14693 0.14988 0.15059 0.15176 0.15799 0.16190 0.16633 0.17087 0.17560 0.17771 0.18092 0.18488 0.18524 0.18773 0.19392 0.19515 0.20004 0.20406 0.20770 0.21299 0.21560 0.21679 0.22237 0.22804 0.23329 0.23637 0.24273 0.24812 0.24902 0.25507 0.26251 0.27228 0.27405 0.27491 0.28342 0.29305 0.29869 0.30868 0.31171 0.31842 0.32401 0.32552 0.32760 0.33049 0.33403 0.33683 0.34065 0.34495 0.35111 0.35376 0.35844 0.36657 0.36829 0.37106 0.37616 0.37863 0.38095 0.38460 0.38737 0.38795 0.39758 0.39948 0.40776 0.41257 0.41802 0.42090 0.43241 0.43728 0.44504 0.45336 0.45394 0.46319 0.47090 0.47551 0.48705 0.49326 0.50202 0.50548 0.51396 0.52842 0.54132 0.54798 0.55254 0.57398 0.58107 0.59061 0.59326 0.61172 0.62521 0.64441 0.64988 0.66881 0.67308 0.68494 0.69607 0.71138 0.72805 0.73673 0.74697 0.76278 0.77250 0.78118 0.80118 0.81919 0.83239 0.85108 0.85916 0.86672 0.87159 0.87591 0.88861 0.89929 0.90375 0.91241 0.91536 0.92558 0.93001 0.94265 0.95021 0.95467 0.96874 0.97430 0.98895 0.99027 1.00028 1.00849 1.01417 1.02797 1.03521 1.04991 1.05635 1.07276 1.07823 1.08753 1.08926 1.09398 1.10812 1.11223 1.12868 1.13544 1.13787 1.14217 1.15729 1.15929 1.17746 1.18160 1.18384 1.20154 1.22509 1.24457 1.25897 1.26757 1.28077 1.30485 1.31447 1.33713 1.37593 1.38811 1.41876 1.42063 1.43339 1.49880 1.53726 1.60197 1.70955 1.71615 1.80722 5.86390 5.87474 5.89865 5.90007 5.90634 5.96266 8.76163 8.85030 22.23062 22.46098 22.46962 22.48752 22.49915 22.54862 22.55260 22.56004 22.58115 22.60612 22.61179 22.61606 22.63339 22.64887 22.65981 22.66635 22.66838 22.67422 22.75314 31.54409 31.54879 41.49497 41.52808 41.55265 217.65555 217.76109 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 54 55 56 Cl Cl O O O N N 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 H H H -0.030611 -0.049825 -0.247004 -0.442848 -0.276983 -0.125705 -0.092571 -0.385614 -0.358250 -0.429500 -0.373392 -0.345657 -0.328590 -0.083463 -0.360234 -0.320943 -0.326049 -0.332449 -0.341612 -0.690564 0.462644 -0.294770 -0.314142 -0.199319 -0.228610 -0.109936 0.212011 0.212665 0.243799 0.177943 0.229148 0.228505 0.198494 0.203953 0.221917 0.190338 0.202879 0.188353 0.224027 0.193921 0.189886 0.213761 0.191566 0.190525 0.212598 0.211142 0.182392 0.234839 0.246415 0.216883 0.209502 0.207160 0.353409 0.296508 0.282243 0.259215 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C -0.030611 -0.049825 -0.247004 -0.089439 -0.276983 -0.125705 -0.092571 0.039061 0.063492 0.028153 0.029054 0.066598 0.062642 0.140564 0.023573 0.084384 0.077074 0.061086 0.139642 -0.057019 0.462644 -0.294770 -0.017634 0.082924 0.030605 -0.109936 0.00000 -6.92047631e-01 -1.40110020e+00 -2.17820603e-01 3.28199881e+02 6.02735354e+00 2.62020516e+02 -2.38428286e+00 5.57640047e+00 1.70139745e+02 -6.8043 -4.9089 -3.0721 -0.0016 -0.0014 0.0014 13.7646 16.0907 17.0793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2118 15.8784 17.0465 26.9232 30.8089 33.5402 44.8180 53.7466 63.9734 75.4640 85.2186 103.6470 111.1702 139.3444 153.2113 164.3757 181.9294 189.2031 196.8450 224.5261 231.9357 236.1404 250.3595 271.8066 287.3777 309.6307 314.6835 315.8675 332.5265 364.1734 375.2572 381.7893 386.5203 396.3457 407.2473 425.7102 441.5973 458.5736 473.7069 491.5745 503.9397 545.4380 558.7034 602.0177 602.7797 635.2718 684.4873 699.8013 735.1876 761.9937 776.2038 788.6045 799.1309 808.5038 811.5875 816.2783 820.6750 840.5118 861.4295 879.9870 901.6875 908.3228 933.8338 938.5944 944.3091 969.1594 993.3213 1002.5060 1024.9551 1028.7197 1039.7302 1048.6587 1053.0516 1061.2815 1070.7020 1084.1437 1086.8907 1088.5770 1108.4274 1113.0793 1118.1480 1127.8425 1136.6182 1148.3451 1159.6311 1185.3095 1190.7778 1211.4226 1221.9794 1223.1550 1238.6991 1247.5607 1252.1184 1256.4559 1262.5317 1269.2903 1271.1034 1285.9287 1291.4144 1300.1422 1302.0823 1325.1592 1329.0674 1337.7806 1348.8286 1349.5527 1353.7788 1354.8087 1359.1433 1367.7315 1370.3259 1374.6166 1376.8177 1386.4809 1389.1592 1399.6866 1444.2838 1448.1740 1451.4178 1456.4897 1458.8035 1460.1315 1462.5723 1467.4352 1471.4293 1474.8144 1477.2304 1477.7172 1485.5064 1490.3540 1566.1275 1591.9236 2847.4868 2854.6162 2868.3723 2871.5524 2905.7524 2914.6048 2951.6893 2956.9130 2961.9874 2969.6420 2972.2095 3003.6984 3017.1411 3017.4577 3022.8475 3026.5930 3032.4746 3035.0657 3035.9830 3044.5366 3050.5013 3068.6042 3072.0242 3078.1470 3083.1987 3094.5515 3156.9956 3177.1341 3181.7855 3543.9486 7.8553 4.0993 5.4954 3.7345 5.2276 4.9010 4.8542 4.8607 2.3560 2.7000 4.9440 5.0057 2.6733 5.0775 8.1378 6.0893 3.8876 6.1274 3.4629 1.4378 2.7731 1.8218 2.2043 2.9409 3.0607 3.2279 3.2189 2.3128 7.2584 4.7454 1.4990 2.7705 2.3774 3.3430 2.4338 2.7896 3.1764 2.9126 2.7715 3.5907 4.7582 4.2180 3.0163 4.1477 1.9021 5.0216 5.5178 4.3535 1.3518 2.5616 4.9788 1.3179 2.4683 1.6854 3.2805 1.8664 2.4733 1.5944 1.3826 1.7064 2.2946 2.5723 1.5061 2.3270 1.4214 2.6254 2.3959 2.4114 3.6677 2.3572 3.0467 2.2549 2.1255 2.3811 2.0870 2.5253 2.6181 2.6076 2.3231 1.9045 2.2118 2.3462 2.6893 1.4488 1.7131 2.2302 1.0735 1.5616 1.9055 1.4066 1.3458 1.3242 1.3044 1.4161 1.4145 1.3250 1.2742 1.2098 1.1808 1.3028 1.3076 1.4771 1.3017 1.2611 1.3003 1.3919 3.1154 1.4857 1.4306 1.3435 1.3464 1.3331 1.3399 4.9019 1.2146 1.3994 1.0826 1.0794 1.0972 1.1803 1.2338 1.2300 1.4580 1.0973 1.0855 1.0573 1.0513 1.0788 1.0805 1.0843 7.8555 7.4375 1.0712 1.0704 1.0705 1.0693 1.0693 1.0685 1.0666 1.0667 1.0616 1.0594 1.0382 1.0934 1.0727 1.0809 1.0876 1.0857 1.0884 1.1001 1.0900 1.0872 1.0907 1.1007 1.0992 1.0962 1.0975 1.1072 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