Gaussian 09 GINC-KIMIK2022 CBGUSER 000260268 EM64L-G09RevD.01 19-Feb-2018 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 335.67919999999975 0 1 AuxInfo=1/0/N:25,23,17,24,18,15,21,6,7,8,9,20,14,10,13,22,16,12,11,19,1,4,5,2,3/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s1s14;s15;s16s17;s3;s19;s19;s20;s21;s22s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s17;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3369.inp" -scrdir="/scratch/" chk=000260268.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 000260268 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 35 16 16 14 14 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 34.9688527 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 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 16 11 41 13 19 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 14 15 37 38 16 39 17 40 18 18 42 43 20 21 22 44 23 45 24 25 24 46 47 48 49 50 1.7359 1.4305 0.9828 1.46 1.3783 1.4983 1.4993 1.4945 1.4942 1.4947 1.4109 1.5429 1.1121 1.1117 1.541 1.1144 1.1122 1.1137 1.1143 1.1141 1.1134 1.5459 1.1122 1.1109 1.5373 1.1169 1.4172 1.42 1.1043 1.1036 1.3896 1.0885 1.391 1.0885 1.3932 1.4008 1.0911 1.0857 1.4086 1.3985 1.3962 1.0856 1.4011 1.0827 1.4108 1.4935 1.3926 1.0908 1.0863 1.0979 1.1003 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 2 2 2 10 10 13 5 5 14 3 3 3 11 11 37 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 22 22 22 48 48 49 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 13 13 13 13 13 13 14 14 14 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 25 25 25 41 19 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 14 15 15 11 37 38 37 38 38 16 39 39 17 40 40 14 18 18 18 42 42 17 43 43 20 21 21 22 44 44 23 45 45 24 25 25 24 46 46 23 47 47 48 49 50 49 50 50 110.6411 118.0728 109.7331 112.0024 111.2707 111.3125 119.0058 118.9448 109.0594 113.0206 108.438 109.747 109.0083 107.4828 109.1194 108.3146 112.9126 109.6037 109.7527 107.0753 109.5289 111.0078 109.7555 109.9597 109.1054 107.4416 109.3 109.7827 110.9965 109.2007 110.0962 107.4307 106.9144 113.2154 112.9104 109.5906 108.3581 105.7643 108.8292 110.1915 102.7869 113.3125 111.2704 109.9324 120.5389 120.6279 118.6174 104.5949 108.9186 108.6983 111.5253 111.5565 111.2667 118.7341 120.9736 120.2857 120.5412 119.9758 119.4762 118.1429 118.4789 123.3776 121.2083 119.5399 119.2517 117.5177 121.315 121.1673 112.4065 125.2763 122.3153 118.671 119.5119 121.8164 117.8327 122.1295 120.0372 119.8622 120.5335 119.6041 121.1372 119.1035 119.7593 120.1814 119.7146 120.1039 112.9575 111.0314 111.3668 107.0134 107.0818 107.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 19 19 19 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 2 2 2 10 10 10 36 36 36 5 5 15 15 5 5 14 14 12 12 39 39 12 12 40 40 1 1 14 14 15 15 42 42 3 3 21 21 3 3 20 20 19 19 44 44 19 19 45 45 20 20 25 25 20 20 20 24 24 24 21 21 46 46 2 2 2 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 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 11 11 11 13 13 13 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 24 10 13 36 11 37 38 20 21 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 14 15 14 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 2 13 36 2 13 36 2 13 36 3 37 38 3 37 38 3 37 38 16 39 16 39 17 40 17 40 1 18 1 18 18 42 18 42 17 43 17 43 16 43 16 43 22 44 22 44 23 45 23 45 24 25 24 25 24 46 24 46 23 47 23 47 48 49 50 48 49 50 22 47 22 47 -69.818 54.9954 172.1206 179.0253 -61.6313 59.7536 -179.4202 1.0759 61.0258 -61.331 179.6084 -174.8751 62.7681 -56.2925 -61.3406 179.3981 60.9935 174.135 54.8737 -63.5309 125.1765 -114.0417 6.1045 -111.5876 9.1941 129.3404 58.2062 -63.4076 177.9675 -157.668 80.7181 -37.9068 -58.3458 -178.0995 63.2788 157.5041 37.7503 -80.8714 20.8254 -164.5852 162.2268 -23.1838 -58.7566 63.4856 -178.9156 65.5496 -172.2081 -54.6094 -176.9818 -54.7396 62.8592 59.1576 179.2692 -63.0092 177.6152 -62.2732 55.4485 -65.0574 55.0542 172.7758 -169.1748 67.8663 -56.613 67.7625 -55.1964 -179.6757 -47.1947 -170.1536 65.3671 -74.1052 168.3232 43.2207 48.0983 -69.4732 165.4243 173.3002 55.7287 -69.3738 174.0326 -5.0403 -0.664 -179.7368 -174.0442 5.0006 0.6475 179.6923 -179.7891 0.489 -0.7097 179.5684 -0.4314 179.6873 -179.4809 0.6377 -179.9805 0.0839 -0.2595 179.8049 0.2237 -179.8406 -179.8946 0.0411 -179.6381 0.6683 -0.1172 -179.8109 179.5798 -0.6817 0.1224 179.8609 0.1088 -179.766 179.795 -0.0797 -0.1226 179.8712 -179.8668 0.1271 -0.1122 -179.9606 179.7638 -0.0847 -3.2539 116.9657 -123.8026 176.8711 -62.9094 56.3223 0.12 179.9678 -179.8738 -0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 300 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 16665 LenP2D= 50592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.29D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00234 0.00375 0.00515 0.00524 0.00626 0.00761 0.00877 0.00922 0.01060 0.01320 0.01559 0.01811 0.01898 0.01970 0.01996 0.02014 0.02042 0.02054 0.02059 0.02081 0.02090 0.02104 0.02123 0.02128 0.02135 0.02144 0.02152 0.02178 0.02193 0.02280 0.02639 0.04063 0.04247 0.04373 0.04407 0.04757 0.04918 0.05344 0.05528 0.05595 0.05866 0.06043 0.06103 0.06146 0.07165 0.07276 0.07451 0.07846 0.08594 0.08827 0.08968 0.08980 0.09058 0.09359 0.09892 0.10887 0.12585 0.12939 0.13307 0.14772 0.15215 0.15880 0.15995 0.15999 0.16000 0.16001 0.16002 0.16005 0.16011 0.16052 0.16091 0.16577 0.16984 0.17317 0.18166 0.20392 0.20771 0.21237 0.21986 0.22172 0.22518 0.22967 0.23120 0.23473 0.23599 0.24694 0.24894 0.25022 0.25379 0.26374 0.26627 0.27143 0.28337 0.28634 0.30304 0.30497 0.31436 0.31919 0.32123 0.32140 0.32211 0.32230 0.32300 0.32368 0.32433 0.32473 0.32511 0.32645 0.33059 0.33107 0.33221 0.33287 0.33552 0.33668 0.33756 0.33934 0.33947 0.34687 0.34723 0.34958 0.35092 0.35256 0.35323 0.35373 0.35678 0.37714 0.39610 0.40044 0.41087 0.41490 0.42250 0.44060 0.44517 0.44986 0.45183 0.45600 0.46113 0.46553 0.47087 0.48171 0.50308 0.50629 0.51658 RFO step: Lambda=-5.79613842D-08. 1 2 3 0.00197385 0.00000328 0.00000000 0.00000128 0.00000082 0.00000082 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 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 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1.95681 1.91867 1.89449 2.11415 2.11713 2.05157 1.83829 1.92882 1.90966 1.91743 1.93289 1.93459 2.08805 2.12124 2.07353 2.11105 2.10227 2.06944 2.05507 2.07296 2.15506 2.12425 2.08006 2.07878 2.03620 2.12018 2.12681 2.01375 2.16336 2.10606 2.10592 2.06924 2.10802 2.06890 2.12058 2.09370 2.07202 2.10820 2.10295 2.11316 2.07824 2.09178 2.10029 2.08769 2.09520 1.94934 1.93893 1.94090 1.87982 1.88287 1.86858 -1.38466 0.79265 2.83291 3.13378 -1.07950 1.05543 -3.12696 0.01946 1.04831 -1.06696 -3.14056 -2.99372 1.17419 -0.89941 -1.05314 -3.13321 1.06383 2.99545 0.91538 -1.17077 1.47609 -2.72516 -0.64632 -2.60859 -0.52665 1.55219 0.88825 -1.23883 2.96046 -2.77823 1.37788 -0.70602 -0.90758 -3.01762 1.19435 2.76152 0.65148 -1.41974 -0.04478 3.06845 2.53643 -0.63353 -0.95934 1.18745 -3.04557 1.17784 -2.95856 -0.90839 -3.06433 -0.91754 1.13264 0.98251 3.10430 -1.13300 3.06301 -1.09839 0.94750 -1.16144 0.96035 3.00624 -2.97877 1.14097 -0.96801 1.21596 -0.94748 -3.05646 -0.80851 -2.97195 1.20226 -0.97718 -3.05470 1.08561 1.18275 -0.89477 -3.03765 -2.97754 1.22812 -0.91475 3.09303 -0.07826 -0.02123 3.09067 -3.10360 0.00610 0.01061 3.12031 -3.13917 0.01752 0.03130 -3.09519 0.00484 3.13106 -3.10545 0.02077 -3.12828 0.01440 -0.00194 3.14075 -0.00931 3.13118 -3.13554 0.00495 -3.13775 0.00476 -0.00082 -3.14149 3.13681 -0.00292 0.00030 -3.13943 0.00123 -3.13548 -3.14130 0.00518 -0.00023 -3.14083 3.13953 -0.00107 -0.00115 3.14081 3.13557 -0.00565 -0.08186 2.01741 -2.18637 3.06470 -1.11921 0.96020 0.00066 -3.14130 3.14126 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.009970 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693300e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 16 11 41 13 19 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 14 15 37 38 16 39 17 40 18 18 42 43 20 21 22 44 23 45 24 25 24 46 47 48 49 50 1.833 1.4691 0.9935 1.4781 1.408 1.4811 1.4817 1.4831 1.4765 1.4833 1.4136 1.5399 1.1194 1.105 1.5374 1.105 1.1191 1.1147 1.1035 1.1004 1.1136 1.5498 1.1057 1.1143 1.5331 1.1048 1.4303 1.431 1.1069 1.1072 1.4043 1.0914 1.4068 1.0935 1.4049 1.4164 1.0957 1.0924 1.4169 1.4143 1.4119 1.0955 1.4151 1.0934 1.423 1.5195 1.409 1.0959 1.0963 1.1033 1.1065 1.1059 -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 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 11 13 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 2 2 2 10 10 13 5 5 14 3 3 3 11 11 37 12 12 16 12 12 17 1 1 14 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 22 22 22 48 48 49 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 13 13 13 13 13 13 14 14 14 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 25 25 25 41 19 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 14 15 15 11 37 38 37 38 38 16 39 39 17 40 40 14 18 18 18 42 42 17 43 43 20 21 21 22 44 44 23 45 45 24 25 25 24 46 46 23 47 47 48 49 50 49 50 50 106.7934 118.1418 109.3601 113.3461 114.037 113.1789 119.5134 119.9765 111.1009 110.9653 109.6027 108.809 108.5775 107.6912 109.9811 108.8735 111.7023 108.8432 109.0951 108.2866 111.033 111.1951 109.1609 109.2422 107.8203 108.2886 111.4312 110.0536 109.9139 108.9157 108.5663 107.8748 111.7014 108.7704 112.6783 108.1465 107.854 107.5138 110.3708 110.7346 104.8803 112.1285 109.9201 108.5388 121.1255 121.3118 117.5443 105.3284 110.5142 109.4162 109.8557 110.7469 110.844 119.6413 121.5314 118.8055 120.9521 120.4531 118.5702 117.7511 118.7727 123.4707 121.7129 119.1796 119.1017 116.6671 121.4768 121.8561 115.383 123.9505 120.6659 120.6627 118.5553 120.7819 118.5413 121.4995 119.9591 118.7175 120.7944 120.4876 121.0744 119.0735 119.8521 120.3382 119.6144 120.0474 111.6899 111.0936 111.2045 107.7074 107.8789 107.0606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 19 19 19 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 2 2 2 10 10 10 36 36 36 5 5 15 15 5 5 14 14 12 12 39 39 12 12 40 40 1 1 14 14 15 15 42 42 3 3 21 21 3 3 20 20 19 19 44 44 19 19 45 45 20 20 25 25 20 20 20 24 24 24 21 21 46 2 2 2 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 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 11 11 11 13 13 13 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 10 13 36 11 37 38 20 21 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 14 15 14 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 2 13 36 2 13 36 2 13 36 3 37 38 3 37 38 3 37 38 16 39 16 39 17 40 17 40 1 18 1 18 18 42 18 42 17 43 17 43 16 43 16 43 22 44 22 44 23 45 23 45 24 25 24 25 24 46 24 46 23 47 23 47 48 49 50 48 49 50 22 47 22 -79.3747 45.3901 162.2847 179.5375 -61.8694 60.455 -179.1437 1.1349 60.0646 -61.1301 -179.9406 -171.4805 67.3248 -51.4857 -60.3406 -179.5166 60.9484 171.5889 52.4129 -67.1221 84.6077 -156.0985 -36.9886 -149.3875 -30.0937 89.0161 50.9233 -70.9346 169.6557 -158.9721 79.17 -40.2397 -52.0438 -172.9754 68.3543 158.0042 37.0726 -81.5976 -2.6943 175.7075 145.3716 -36.2265 -54.9715 68.0188 -174.5082 67.4802 -169.5295 -52.0565 -175.5736 -52.5833 64.8897 56.3135 177.9083 -64.8738 175.508 -62.8972 54.3207 -66.5235 55.0713 172.2891 -170.6801 65.3553 -55.4707 69.6577 -54.307 -175.1329 -46.3365 -170.3011 68.8729 -55.9958 -175.029 62.1959 67.7655 -51.2677 -174.0428 -170.6136 70.3532 -52.4219 177.2326 -4.4824 -1.2275 177.0575 -177.8402 0.3266 0.6169 178.7836 -179.8586 1.0073 1.8096 -177.3245 0.2784 179.3925 -177.9221 1.1919 -179.2302 0.829 -0.1044 179.9547 -0.5423 179.3984 -179.657 0.2837 -179.7749 0.2747 -0.0435 -179.9939 179.7229 -0.1728 0.0154 -179.8802 0.0673 -179.6568 -179.9834 0.2925 -0.0131 -179.9577 179.8843 -0.0604 -0.0647 179.9584 179.6603 -0.3166 -4.5878 115.6949 -125.1653 175.693 -64.0243 55.1155 0.0383 -179.9849 179.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 335.67919999999975 AuxInfo=1/0/N:25,23,17,24,18,15,21,6,7,8,9,20,14,10,13,22,16,12,11,19,1,4,5,2,3/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s1s14;s15;s16s17;s3;s19;s19;s20;s21;s22s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s17;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.269197 0.000000 10.882943 2.918038 0.000000 7.746500 3.694085 3.412623 0.000000 5.139307 6.579179 5.764734 2.886000 0.000000 6.691466 4.640125 4.868658 1.498299 2.480807 0.000000 7.605682 4.666559 3.372362 1.499254 2.476203 2.451441 0.000000 5.343770 5.936516 5.799505 2.476905 1.494219 1.542861 2.901033 0.000000 6.463449 5.954260 4.603958 2.477102 1.494717 2.904968 1.541033 2.467868 0.000000 9.088893 2.421547 2.769113 1.494481 4.301007 2.481163 2.471216 3.825656 3.817957 0.000000 10.049791 1.430536 2.371936 2.442904 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3.753511 6.610844 8.438135 7.837550 6.960230 8.239075 7.366496 6.430093 5.799255 9.449746 4.311925 10.187981 10.019889 11.329723 11.180698 11.826704 2.432129 2.813189 1.415117 2.456799 0.000000 13.495887 6.845505 4.223170 7.332392 9.243772 8.670844 7.517513 9.171122 8.041981 7.009755 6.519156 10.278463 5.147828 11.142258 10.722150 12.277569 11.903941 12.670422 2.818355 2.439058 2.458928 1.423000 1.409043 0.000000 14.976372 7.284733 4.934344 8.129734 10.238640 9.577369 8.102581 10.312502 8.909380 7.520922 7.301124 11.352531 6.282081 12.414642 11.637845 13.574997 12.882470 13.835882 3.853966 2.549322 4.377778 1.519531 3.849807 2.554993 0.000000 7.064877 4.790914 5.669581 2.152481 2.794979 1.119388 2.695555 2.176198 3.295809 2.819037 3.838439 3.979216 4.887729 4.610013 4.990612 5.917316 6.225739 6.656304 6.865827 7.778580 7.411695 9.048465 8.730741 9.466568 10.146269 0.000000 7.200921 4.023849 5.001215 2.124393 3.426428 1.105043 3.382017 2.162559 3.877268 2.669059 2.918794 4.622194 3.859652 4.947116 5.873381 6.328464 7.072488 7.303065 6.169017 7.301384 6.501553 8.545157 7.868214 8.784079 9.802430 1.796093 0.000000 8.631664 4.927252 3.881635 2.115595 3.437251 3.376032 1.105030 3.894603 2.163814 2.677587 3.879919 4.633720 3.946806 5.864880 4.993019 7.062318 6.378381 7.331552 4.572556 5.118388 5.228876 6.164375 6.247859 6.660519 7.099675 3.705434 4.217979 0.000000 7.950778 5.282241 5.140240 2.161975 2.800319 2.705200 1.119116 3.310477 2.177547 2.840537 4.328461 3.980883 4.944164 5.202560 4.377794 6.382448 5.754886 6.665498 6.096867 6.682251 6.803352 7.833163 7.930600 8.391767 8.725380 2.498241 3.717521 1.802655 0.000000 5.396889 5.865654 5.774142 2.807892 2.147722 2.178352 3.395910 1.114691 2.842838 4.120704 4.461425 2.957767 4.649871 3.106203 4.293291 4.464397 5.351058 5.459065 6.546479 7.742242 6.480503 8.743738 7.644380 8.688307 10.074703 3.093235 2.443283 4.213679 4.071321 0.000000 4.789642 6.456752 6.933043 3.422782 2.113647 2.151564 3.850458 1.103549 3.407533 4.619690 5.232854 2.658760 5.858092 2.593282 4.033670 3.911163 4.978796 4.965293 7.900569 9.014052 8.035949 10.126875 9.263610 10.228657 11.379567 2.422506 2.497679 4.901410 4.048722 1.797883 0.000000 6.735763 7.057418 6.156125 3.417908 2.128508 3.855387 2.161351 3.414438 1.100434 4.633314 5.818382 2.671586 5.893228 4.066500 2.591399 4.999571 3.929667 4.999154 6.699584 7.335242 7.004278 8.188350 7.886990 8.434502 9.131373 4.073984 4.903560 2.500516 2.459694 3.847430 4.218064 0.000000 6.629171 6.250051 5.133426 2.748980 2.136731 3.328230 2.166574 2.803960 1.113632 4.076175 4.862332 2.969925 4.641304 4.012499 3.510163 5.140029 4.771806 5.502459 5.583339 6.463720 5.634637 7.289649 6.558503 7.321866 8.441030 4.018237 4.143951 2.444953 3.089406 2.724313 3.822482 1.789811 0.000000 9.911862 2.789510 2.567329 2.115983 4.813206 3.381244 2.537898 4.596609 3.989070 1.105717 2.166053 6.201091 2.736535 7.211754 6.866217 8.548403 8.272145 9.061923 3.770112 4.352439 4.784071 5.692939 6.020693 6.405459 6.647384 3.645101 3.733357 2.276538 2.864380 4.879061 5.472891 4.614144 4.210926 0.000000 9.446978 2.603486 3.868615 2.171493 4.687187 2.630752 3.028480 4.137256 4.397986 1.114286 2.168482 6.067482 3.493804 6.884558 6.922095 8.242608 8.283241 8.905505 5.228384 5.948445 6.124757 7.329544 7.467275 7.991187 8.310389 2.548083 2.748126 3.385800 2.982322 4.633352 4.723210 5.143194 4.859342 1.790475 0.000000 9.247040 2.052493 3.354395 2.734714 5.204147 2.962611 4.185519 4.136540 5.087595 2.188433 1.104849 6.520326 2.155956 6.972800 7.668890 8.371282 8.955610 9.302700 4.584041 5.738326 5.016714 7.012982 6.429629 7.298030 8.284683 3.622488 2.291507 4.519051 4.714995 4.030025 4.711235 6.105465 5.057767 3.084397 2.559838 0.000000 9.159554 3.423817 2.134605 2.677008 4.870847 3.687472 3.610137 4.294015 4.201813 2.736541 2.174446 6.103237 1.106858 6.756645 7.028225 8.084962 8.312847 8.819575 2.793483 4.111481 2.879958 5.161604 4.235132 5.199035 6.563577 4.635457 3.633166 3.477701 4.578488 3.847125 5.250738 5.112161 3.692140 2.962319 3.790664 2.560627 0.000000 10.521652 2.759159 2.121039 4.031567 6.480252 4.830191 5.177346 5.661658 5.945649 3.519311 2.186082 7.739194 1.107232 8.262899 8.755813 9.613651 10.036141 10.459801 2.766684 4.078360 2.861937 5.127255 4.213366 5.169548 6.524375 5.686356 4.409737 5.035806 6.001124 5.197976 6.462893 6.878192 5.501104 3.782122 4.334729 2.455483 1.822982 0.000000 2.862446 8.265068 8.318135 5.010526 2.747283 4.031069 5.125228 2.552460 4.090122 6.379967 6.930019 2.206659 7.239548 1.091372 3.452912 2.154098 3.906467 3.441466 9.060613 10.199873 8.944414 11.147079 10.008277 11.047750 12.431634 4.393322 4.393995 6.063996 5.440685 2.594090 2.060576 4.642398 4.243366 7.116973 6.650497 6.420568 6.421271 7.775380 0.000000 5.712709 8.812153 8.117627 5.070251 2.732723 5.041256 3.939943 4.199558 2.749425 6.355652 7.565814 2.197593 7.748133 3.448361 1.093469 3.879777 2.155485 3.440717 8.666919 9.307322 8.890106 10.111777 9.724414 10.299596 11.017607 5.041847 6.078470 4.440535 3.892109 4.736507 4.594365 1.987304 3.368671 6.455128 6.685663 7.695064 6.927708 8.688278 4.379410 0.000000 11.743284 0.993518 2.261528 4.150389 7.047477 5.047611 5.100102 6.393922 6.421664 2.788524 1.997216 8.454987 2.515991 9.229573 9.322581 10.624271 10.709908 11.339009 3.497270 4.071003 4.561418 5.435252 5.802818 6.169784 6.392281 5.403346 4.786072 4.873090 5.465183 6.427641 7.129878 7.189762 6.422990 2.698962 3.052165 2.853254 3.532862 2.860399 8.881168 9.035284 0.000000 4.965919 11.131282 10.451292 7.349844 4.640886 7.074628 6.353004 5.935589 5.040752 8.706298 9.835565 3.454740 9.978603 3.912266 2.163952 3.398791 1.095693 2.171708 10.925079 11.602776 10.985376 12.307515 11.723740 12.356993 13.216395 7.054233 8.010142 6.878019 6.296745 6.345763 6.005016 4.385868 5.440260 8.886074 9.000698 9.831945 9.078658 10.840968 5.002133 2.464028 11.415230 0.000000 2.936214 11.981257 11.570493 8.286302 5.392706 7.645253 7.667730 6.250279 6.284772 9.723230 10.629913 3.979754 10.808570 3.461801 3.461238 2.183941 2.198352 1.092397 12.102027 12.994266 11.983292 13.739329 12.785007 13.630395 14.819081 7.705939 8.349894 8.388354 7.720759 6.487383 5.966392 6.012240 6.541046 10.149259 9.985403 10.368247 9.873510 11.510239 4.333760 4.345760 12.430376 2.526026 0.000000 13.166901 4.641179 2.562900 5.747524 8.200343 7.156270 5.910244 8.116610 6.999756 4.904844 4.741427 9.463587 4.038387 10.514780 9.918367 11.782040 11.266225 12.170086 2.166019 1.095491 3.439845 2.185539 3.908367 3.442086 2.774453 7.631017 7.335222 5.026716 6.444335 8.024325 9.124500 7.385222 6.731043 4.032299 5.603652 5.794895 4.532961 4.499349 10.454642 9.353069 3.738790 11.722142 13.217649 0.000000 10.740612 4.886366 2.781898 5.005811 6.890846 6.032832 5.685771 6.429826 6.073222 4.940720 4.115912 7.957623 2.589398 8.544107 8.762226 9.760892 9.949358 10.441623 2.193559 3.458553 1.093408 3.951594 2.177953 3.444993 5.471088 7.008567 5.913704 5.261733 6.707271 5.764041 7.382672 6.825588 5.286494 4.868027 5.983800 4.519871 2.378354 2.377878 8.215300 8.635504 4.682175 10.644297 11.433171 4.349462 0.000000 12.437575 7.096483 4.652301 7.217536 8.813978 8.346597 7.592076 8.591278 7.819263 7.183352 6.493595 9.725655 4.965740 10.355846 10.311973 11.435311 11.394282 11.954160 3.423910 3.909092 2.170427 3.448617 1.095904 2.173401 4.726886 9.307969 8.339628 6.951222 8.618850 7.882752 9.585413 8.352060 6.912110 6.875797 8.245440 6.993505 4.756689 4.741227 10.146150 10.096312 6.680177 11.950824 12.869916 5.004248 2.493700 0.000000 14.267503 7.928112 5.319221 8.364198 10.148478 9.700352 8.483407 10.130878 8.923602 8.088944 7.609987 11.119085 6.221065 11.975259 11.498556 13.058431 12.629140 13.402478 3.914605 3.433326 3.449230 2.183685 2.175795 1.096261 2.758788 10.507890 9.830324 7.601236 9.362126 9.613910 11.193472 9.253787 8.161084 7.467336 9.075345 8.371265 6.227311 6.197870 11.909191 11.063374 7.239982 13.035291 14.328809 4.352936 4.344951 2.503459 0.000000 15.093123 7.016869 4.896437 7.976447 10.172680 9.429775 7.897415 10.273620 8.838738 7.249688 7.156877 11.329676 6.337296 12.453011 11.586738 13.634918 12.865248 13.871139 4.072308 2.658254 4.896158 2.183019 4.638578 3.475720 1.103335 9.889424 9.689422 6.884652 8.396491 10.151372 11.322149 9.024311 8.502487 6.301249 7.931867 8.199145 6.705540 6.686736 12.496846 10.910457 6.077211 13.178306 14.870862 2.422750 5.972444 5.605907 3.828870 0.000000 15.872677 7.791164 5.584519 8.989545 11.189942 10.409238 9.069445 11.179324 9.896576 8.306833 7.933685 12.324007 6.891354 13.343002 12.661454 14.521365 13.909771 14.828631 4.478940 3.254986 4.882872 2.177954 4.222999 2.903200 1.106484 10.999893 10.550711 8.097465 9.704461 10.896732 12.232682 10.167929 9.400299 7.481371 9.073037 8.881754 7.258725 6.981519 13.307496 12.070115 6.885660 14.268585 15.815486 3.499943 5.954628 4.993493 2.868215 1.784460 0.000000 15.090064 8.135101 5.650793 8.567938 10.439940 10.032994 8.379982 10.648473 9.053243 8.108430 8.014941 11.463855 6.953762 12.557958 11.630958 13.647679 12.815939 13.811729 4.522419 3.310030 4.889095 2.178904 4.187458 2.845705 1.105902 10.607841 10.347616 7.333194 9.010612 10.404036 11.737106 9.164104 8.550407 7.205822 8.936729 8.994065 7.086738 7.261919 12.653449 10.970865 7.271769 13.073392 14.756340 3.588006 5.960715 4.937183 2.759369 1.785937 1.779137 0.000000 0.3611176 0.0622310 0.0586361 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= 283 283 283 284 286 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 16130 LenP2D= 48744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.92D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1495.20683924172 -1495.32567278593 -0.118833544208 -1495.59252398101 -0.266851195079 -1495.60009245291 -0.007568471902 -1495.62866046217 -0.028568009262 -1495.63017910330 -0.001518641126 -1495.63023431845 -0.000055215156 -1495.63025121526 -0.000016896805 -1495.63033944369 -0.000088228429 -1495.63034539556 -0.000005951868 -1495.63034328080 0.000002114754 -1495.63034605342 -0.000002772621 -1495.63034610579 -0.000000052371 -1495.63034610720 -0.000000001407 -1495.63034610741 -0.000000000209 -1495.63034610748 -0.000000000067 -1495.63034611 16 1.489942394460e+03 -7.936713127347e+03 2.734969974036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -1.39737910e+00 6.79886142e-01 -1.06068053e-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 17 8 8 7 7 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 0.037483401 -0.021218754 0.003035755 -0.020990761 -0.023413396 -0.001261644 0.003097209 -0.013198244 -0.001627737 0.005578683 0.000305812 -0.022233240 -0.006343671 -0.002591723 0.014051010 -0.000570181 0.000569322 0.012805833 -0.002877386 0.003383258 0.013177220 0.004022427 -0.001192248 -0.009786551 0.001427883 0.002586957 -0.010609166 0.002476816 0.000209308 0.011515134 0.005515691 -0.000635090 0.006483041 -0.009118046 -0.004944012 -0.005391721 0.009766384 -0.001095774 -0.001512550 -0.006032089 -0.001428028 0.000725896 -0.007560927 0.000118062 0.000443020 -0.016193069 0.009385966 -0.000531905 0.001872595 0.009777246 -0.000329696 0.003952537 0.008110223 -0.001290221 -0.001433001 -0.001239637 -0.010971940 -0.002663207 0.005979845 0.007098590 0.001201900 -0.001684471 0.003422744 -0.001187554 0.001907253 -0.005832171 -0.001667661 0.005878499 0.010183032 -0.001949221 0.003279721 -0.000354141 -0.004638327 0.005011404 -0.010752176 -0.000250815 0.002244946 -0.002704758 -0.000397751 0.003476976 -0.000564682 0.005631082 -0.002720924 -0.000975199 0.002156367 -0.001934679 -0.002193908 -0.001212930 0.000780412 -0.000808747 -0.009587700 0.002433598 0.000290941 -0.002444935 -0.009664648 0.001799510 0.000196385 -0.001592344 -0.000304888 0.002490476 0.001243492 0.003037891 0.002231267 0.001885183 0.004933335 0.000958013 0.008510838 -0.006772237 0.001644146 -0.001077020 0.003344109 0.001383308 -0.003341914 0.003772059 0.003692583 -0.000019805 0.000429396 0.000547871 0.003101925 -0.000207721 -0.003179896 0.004414585 -0.004481704 -0.000201377 0.003066174 -0.000315478 0.004734927 0.001725633 -0.000117417 0.001190000 -0.003099570 -0.004483005 0.002661226 -0.003373368 0.005748698 -0.000440987 0.001671886 0.003165359 -0.003135251 0.005808962 -0.000277084 0.001534466 -0.003047683 -0.002188583 -0.004201314 0.001309891 -0.000142833 0.000830417 0.004335954 -0.000439472 0.037483401 0.006767223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1495.64925061475 -1495.64933333759 -0.000082722838 -1495.64951067995 -0.000177342366 -1495.64951503642 -0.000004356468 -1495.64951516450 -0.000000128081 -1495.64951742967 -0.000002265174 -1495.64951772332 -0.000000293650 -1495.64951772851 -0.000000005182 -1495.64951772864 -0.000000000130 -1495.64951772874 -0.000000000102 -1495.64951772874 -0.000000000003 -1495.64951773 11 1.489130301589e+03 -7.826231495294e+03 2.680112298449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 -100.693507 -18.799819 -18.757841 -14.023606 -14.003460 -9.968860 -9.960828 -9.958863 -9.956785 -9.954709 -9.938229 -9.938114 -9.932841 -9.931976 -9.924577 -9.921133 -9.912603 -9.911280 -9.908534 -9.908030 -9.905262 -9.905015 -9.903906 -9.900777 -9.895490 -9.172552 -6.998180 -6.984648 -6.984354 -0.975235 -0.926862 -0.882641 -0.845006 -0.796755 -0.780266 -0.749422 -0.717214 -0.710369 -0.701495 -0.691386 -0.671917 -0.662965 -0.641198 -0.625096 -0.605896 -0.600502 -0.560767 -0.550065 -0.548072 -0.536219 -0.518331 -0.503980 -0.486799 -0.479900 -0.453932 -0.449368 -0.442460 -0.438944 -0.434584 -0.430346 -0.424586 -0.415876 -0.410791 -0.401139 -0.393594 -0.392626 -0.388354 -0.384269 -0.377701 -0.375937 -0.370638 -0.357759 -0.355253 -0.345815 -0.340395 -0.336332 -0.331652 -0.327401 -0.325188 -0.321753 -0.318207 -0.315791 -0.313267 -0.302946 -0.289885 -0.287723 -0.278433 -0.275006 -0.260978 -0.250518 -0.223635 -0.223067 -0.217009 -0.198268 -0.180508 -0.172337 -0.040327 -0.038673 -0.030674 -0.029830 -0.009110 0.025929 0.056876 0.069461 0.081613 0.084045 0.087817 0.089207 0.094340 0.094759 0.097031 0.100303 0.103483 0.109812 0.115141 0.122534 0.128938 0.131707 0.134696 0.136939 0.140621 0.145302 0.146486 0.147366 0.154830 0.157071 0.159816 0.166347 0.170191 0.173908 0.177600 0.178607 0.180433 0.187433 0.192346 0.195237 0.200478 0.204148 0.206889 0.211581 0.217188 0.223009 0.225730 0.235423 0.242815 0.246324 0.258857 0.260349 0.269333 0.275313 0.278152 0.281330 0.289706 0.293676 0.301411 0.303904 0.309483 0.316128 0.319129 0.323192 0.334059 0.337407 0.341390 0.346969 0.348194 0.352591 0.358763 0.361798 0.365739 0.368184 0.372515 0.373307 0.381148 0.382903 0.386470 0.390826 0.400169 0.403670 0.404893 0.407056 0.410600 0.416084 0.418757 0.424327 0.426319 0.429415 0.433454 0.441285 0.454255 0.455396 0.461863 0.476199 0.481864 0.491711 0.493016 0.499800 0.508156 0.511021 0.528561 0.534211 0.542276 0.562524 0.590656 0.606062 0.612211 0.620435 0.621433 0.630595 0.632451 0.639340 0.643913 0.651371 0.662823 0.683237 0.684214 0.696630 0.717078 0.730800 0.750311 0.769856 0.782993 0.792762 0.796557 0.814099 0.828872 0.843672 0.858255 0.879948 0.885747 0.892861 0.900874 0.908460 0.922166 0.932310 0.939611 0.944810 0.953881 0.962452 0.968047 0.973211 0.985207 1.000840 1.010305 1.021269 1.024744 1.032610 1.048585 1.054225 1.062269 1.066203 1.082949 1.096887 1.099955 1.106662 1.119673 1.132065 1.138083 1.151695 1.161572 1.171471 1.177722 1.197738 1.222441 1.245341 1.266482 1.275125 1.284747 1.293554 1.309326 1.329523 1.354152 1.375032 1.457513 1.468728 1.518751 1.544375 1.573362 1.725690 1.804978 5.883990 5.917164 5.922321 8.824441 22.284101 22.289030 22.476114 22.513472 22.531476 22.534659 22.551373 22.556328 22.574305 22.588179 22.620817 22.626127 22.643374 22.648726 22.649703 22.667391 22.693527 22.694780 22.775406 22.778097 31.527653 31.559564 41.517257 41.561894 217.726071 137.016896 29.116297 29.118449 22.047250 22.049220 15.956937 15.956240 15.958726 15.957662 15.957234 15.957391 15.957409 15.957117 15.957496 15.957191 15.956824 15.956021 15.955836 15.953687 15.954763 15.954930 15.954914 15.953782 15.955157 15.956109 21.398061 20.479219 20.497407 20.497377 2.493072 2.539869 1.715816 1.814832 1.986038 1.533711 2.198257 1.650726 1.475289 1.551295 1.642724 1.721674 1.937939 1.673454 1.487430 1.624611 1.484217 1.629589 1.496840 1.453282 1.599694 1.591255 1.403125 1.259994 1.270481 1.373903 1.185744 1.342333 1.388964 1.243950 1.226130 1.163686 1.343806 1.505342 1.364961 1.443145 1.318416 1.338137 1.269622 1.548129 0.975281 1.257429 1.366007 1.306998 1.200788 1.163423 1.354036 1.378866 1.295521 1.321140 1.405906 1.482250 1.572667 1.462396 1.556447 1.899484 1.692656 1.767447 1.747933 2.375596 1.386685 2.225006 1.189946 1.634217 1.639113 1.702258 1.568570 1.456630 1.394569 1.559274 1.556047 2.634784 1.951784 1.616561 1.339345 1.365227 1.340084 1.358844 1.488737 1.543934 1.327486 1.291172 1.452321 1.393565 1.366960 1.322491 1.554028 1.379482 1.159151 1.472227 1.279372 1.218739 1.225614 1.309979 1.409015 1.377880 1.452899 1.334016 1.367621 1.373218 1.477512 0.991321 1.554152 1.455417 1.540946 1.131210 1.449286 1.579544 1.628992 1.438097 1.386574 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0.64677 0.92075 0.85064 0.87310 0.12077 0.11479 0.15676 1.17430 0.81416 0.73170 0.64007 0.83726 0.87770 0.92512 0.06992 0.13374 0.17492 1.17434 0.81416 0.73360 0.63467 0.82618 0.91818 0.89037 0.07790 0.16812 0.13873 1.17446 0.81394 0.74323 0.56635 0.81218 0.83093 0.89805 0.05929 0.10982 0.12903 1.17442 0.81409 0.76859 0.29966 0.83378 0.84372 0.88634 -0.05925 0.03990 -0.09977 1.17440 0.81411 0.74714 0.62538 0.85353 0.90201 0.83482 0.13649 0.12681 0.10379 1.17428 0.81407 0.74312 0.53215 0.88787 0.87593 0.88476 -0.03681 0.24169 0.19274 1.17431 0.81415 0.74640 0.52876 0.90233 0.85462 0.87758 0.13979 0.17876 0.17816 1.17453 0.81388 0.74827 0.68432 0.87298 0.86525 0.78462 -0.00428 0.12474 0.03871 1.17442 0.81413 0.75638 0.52168 0.89331 0.83633 0.87140 0.01024 0.20045 0.12873 1.17434 0.81415 0.74862 0.52876 0.92318 0.84266 0.86424 0.17922 0.14732 0.07319 1.17447 0.81401 0.77825 0.28424 0.82349 0.77181 0.93300 0.04857 0.03310 -0.07631 1.17433 0.81404 0.74605 0.56840 0.84719 0.88196 0.90602 0.20665 0.19902 0.24538 1.17431 0.81417 0.74582 0.53559 0.86998 0.87888 0.89262 0.20532 0.10378 0.15024 1.17445 0.81406 0.76071 0.37551 0.82065 0.85807 0.88624 0.04967 -0.07599 -0.13811 1.17442 0.81411 0.75458 0.53004 0.82721 0.86167 0.91250 0.10724 0.10409 0.12856 1.17436 0.81411 0.74832 0.55420 0.85070 0.88290 0.88718 0.20525 0.21252 0.05116 1.17420 0.81432 0.72363 0.73283 0.90546 0.92576 0.89959 0.19775 0.23190 0.19980 0.50941 0.29394 0.51637 0.27376 0.51499 0.26610 0.50985 0.29882 0.51059 0.27841 0.51502 0.26393 0.51749 0.27639 0.51053 0.27125 0.51278 0.26755 0.51123 0.26694 0.51849 0.26178 0.50832 0.25738 0.51302 0.25537 0.51429 0.22515 0.51738 0.26087 0.48039 0.16608 0.51561 0.25877 0.51173 0.23253 0.51310 0.23673 0.51642 0.23058 0.51621 0.26075 0.51567 0.25298 0.51142 0.26371 0.50734 0.25943 0.50798 0.26244 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 Cl O O N N 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 -0.084317 -0.446304 -0.321969 -0.101713 -0.177308 -0.372149 -0.363729 -0.402503 -0.378896 -0.376245 -0.137277 0.498532 -0.318475 -0.309813 -0.394852 -0.103014 -0.207076 -0.295686 0.415375 -0.589024 -0.370701 0.474741 -0.214397 -0.380706 -0.805237 0.196651 0.209865 0.218908 0.191335 0.210995 0.221045 0.206127 0.218218 0.219667 0.221838 0.219728 0.234300 0.231612 0.260569 0.221751 0.353531 0.225622 0.255736 0.250174 0.253002 0.223035 0.231347 0.224878 0.233231 0.229581 0.00000 -1.12724815e+00 8.08650405e-01 -6.53367946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8652 2.0554 -1.6607 3.8977 -177.2342 -160.4002 -150.4408 -8.8105 -7.9016 -4.3375 -14.5425 2.2915 12.2509 -8.8105 -7.9016 -4.3375 -379.4610 59.5803 -78.0547 -25.7433 113.4398 -137.1517 -94.1849 4.7866 -22.9265 -24.8132 -20530.7844 -2928.0240 -1464.4634 526.9710 -943.9736 231.1956 6.8088 -725.2844 17.9857 -3579.2438 -3651.7837 -654.2076 -80.2048 -259.7845 158.3394 0 -1495.6495177 3.943E-9 2.028E-5 -10.8119779,1.703709,9.1082689,-6.5503896,-5.8746532,-3.2248274 C01 [X(C20H25Cl1N2O2)] -1.1272482 0.8086504 -0.6533679 @ 0.000031627 -0.000009542 0.000034998 -0.000033780 -0.000012225 0.000007223 -0.000012264 -0.000004755 0.000006606 0.000032747 -0.000012298 0.000043750 -0.000009085 -0.000065621 -0.000077183 -0.000019060 0.000014811 -0.000002169 0.000015069 0.000001608 -0.000011854 -0.000009791 -0.000000127 0.000018126 -0.000051964 0.000040115 0.000007156 -0.000024449 0.000001404 0.000002245 0.000064118 -0.000002759 0.000004451 0.000033153 0.000061581 0.000046572 0.000009577 0.000010020 0.000002076 0.000003142 -0.000020820 0.000035831 0.000014890 0.000001751 -0.000010636 -0.000041649 0.000045022 -0.000095874 -0.000019126 0.000005430 -0.000025230 0.000023864 -0.000014125 0.000038765 -0.000008818 0.000027507 0.000010078 0.000012344 -0.000038850 -0.000020297 0.000002796 -0.000006030 0.000011494 -0.000005248 0.000019912 0.000029645 0.000005506 -0.000009176 -0.000000060 -0.000004638 0.000002115 -0.000019730 0.000001822 -0.000003920 -0.000001619 0.000003495 -0.000002627 0.000004621 0.000002705 -0.000003143 0.000005609 -0.000005187 0.000005454 -0.000002628 -0.000003343 -0.000000560 0.000000250 0.000009424 -0.000002372 0.000003496 0.000015734 -0.000006488 0.000006120 0.000002183 0.000004499 -0.000018081 0.000014522 0.000008674 -0.000004485 -0.000011868 -0.000006243 0.000004298 0.000001462 -0.000000727 -0.000006298 -0.000012577 -0.000006931 -0.000002005 -0.000000304 0.000008077 0.000004268 0.000004191 -0.000001307 -0.000004715 -0.000000168 0.000005003 -0.000014306 -0.000011074 -0.000009221 -0.000001900 0.000007201 -0.000012527 -0.000002194 -0.000005040 0.000000403 -0.000007687 -0.000007985 0.000002220 -0.000007507 -0.000003856 0.000004255 0.000009789 -0.000000935 0.000004267 -0.000005955 -0.000001768 0.000002734 -0.000001611 0.000003076 -0.000005311 0.000001562 -0.000000742 0.000000731 0.000002553 -0.000001583 -0.000011881 -0.000002548 -0.000008347 -0.000008007 0.000004989 335.67919999999975 AuxInfo=1/0/N:25,23,17,24,18,15,21,6,7,8,9,20,14,10,13,22,16,12,11,19,1,4,5,2,3/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s1s14;s15;s16s17;s3;s19;s19;s20;s21;s22s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s17;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000260268 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.67919999999975 0 1 AuxInfo=1/0/N:25,23,17,24,18,15,21,6,7,8,9,20,14,10,13,22,16,12,11,19,1,4,5,2,3/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s1s14;s15;s16s17;s3;s19;s19;s20;s21;s22s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s17;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4717.inp" -scrdir="/scratch/" chk=000260268-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 000260268 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 35 16 16 14 14 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 34.9688527 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 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 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 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 (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| 0.000745 0.000108 0.100632 0.024484 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.284682e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.3393912458 308 712 308 96 96 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 AuxInfo=1/0/N:25,23,17,24,18,15,21,6,7,8,9,20,14,10,13,22,16,12,11,19,1,4,5,2,3/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s1s14;s15;s16s17;s3;s19;s19;s20;s21;s22s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s17;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.120423 0.000000 11.102084 2.775265 0.000000 7.826661 3.788244 3.741928 0.000000 5.252280 6.629935 6.380632 2.897999 0.000000 6.853640 4.438187 5.010147 1.481117 2.486652 0.000000 7.742809 4.937403 4.412706 1.481682 2.496044 2.417455 0.000000 5.392257 5.818339 5.976256 2.491426 1.476508 1.539899 2.897901 0.000000 6.509003 6.201842 5.453350 2.473007 1.483300 2.877879 1.537399 2.470692 0.000000 9.217909 2.478962 2.971926 1.483054 4.332457 2.476710 2.486957 3.829937 3.822552 0.000000 9.788357 1.469139 2.394403 2.510175 5.307670 3.246584 3.785773 4.497322 4.892507 1.549769 0.000000 4.123294 8.027052 7.702544 4.307548 1.413633 3.782707 3.790411 2.496978 2.508763 5.745991 6.688659 0.000000 10.035146 2.470537 1.478088 3.072890 5.646455 4.072926 4.128947 4.974430 4.999892 2.557752 1.533088 6.954516 0.000000 2.780095 8.692657 8.554819 5.173242 2.476736 4.359557 4.969191 2.881560 3.756932 6.601798 7.341886 1.430251 7.618487 0.000000 4.619835 8.999232 8.447594 5.216235 2.479625 4.927687 4.334260 3.820973 3.002008 6.601507 7.693220 1.430960 7.894187 2.446656 0.000000 1.832955 10.095783 9.892252 6.543497 3.749480 5.746265 6.216397 4.283990 4.912092 7.978280 8.743079 2.450390 8.981019 1.404311 2.787049 0.000000 4.097928 10.362893 9.805382 6.585612 3.764792 6.191064 5.740834 4.963883 4.382661 7.986368 9.041271 2.469310 9.216025 2.816612 1.406806 2.401224 0.000000 2.795041 10.894930 10.499078 7.194143 4.300494 6.573081 6.589812 5.188742 5.215970 8.631508 9.545597 2.887417 9.740265 2.474228 2.465793 1.404854 1.416393 0.000000 11.742675 4.096639 1.407964 4.809229 7.162606 6.126836 5.272515 6.886777 6.099731 4.275222 3.726673 8.386926 2.475929 9.248808 9.031215 10.523922 10.338936 11.061664 0.000000 12.864112 4.876683 2.387530 5.759500 8.096644 7.161570 5.986532 7.979472 6.899936 5.102040 4.768073 9.311902 3.745870 10.292799 9.805166 11.540726 11.118245 11.961563 1.416900 0.000000 11.500007 4.980016 2.491329 5.325481 7.351779 6.522024 5.838568 7.031046 6.363650 5.091727 4.394966 8.457774 2.897986 9.182931 9.143819 10.400864 10.367531 10.982318 1.414288 2.460067 0.000000 13.708102 6.236621 3.700395 6.971658 9.098841 8.381836 7.091678 9.065898 7.840366 6.445581 6.094344 10.224983 4.931854 11.201482 10.630720 12.386732 11.883389 12.743768 2.457926 1.411869 2.858263 0.000000 12.435213 6.310326 3.753511 6.610844 8.438135 7.837549 6.960230 8.239075 7.366495 6.430093 5.799255 9.449745 4.311925 10.187982 10.019888 11.329723 11.180698 11.826703 2.432128 2.813188 1.415117 2.456799 0.000000 13.495887 6.845506 4.223171 7.332393 9.243772 8.670845 7.517513 9.171122 8.041981 7.009756 6.519156 10.278463 5.147828 11.142259 10.722151 12.277570 11.903942 12.670421 2.818355 2.439058 2.458928 1.423000 1.409043 0.000000 14.976372 7.284733 4.934344 8.129735 10.238640 9.577369 8.102581 10.312502 8.909380 7.520923 7.301124 11.352531 6.282081 12.414643 11.637845 13.574998 12.882471 13.835881 3.853965 2.549322 4.377778 1.519531 3.849807 2.554993 0.000000 7.064878 4.790913 5.669580 2.152481 2.794980 1.119388 2.695555 2.176198 3.295808 2.819036 3.838439 3.979216 4.887728 4.610013 4.990612 5.917316 6.225739 6.656303 6.865827 7.778580 7.411695 9.048464 8.730740 9.466568 10.146269 0.000000 7.200921 4.023849 5.001215 2.124392 3.426429 1.105044 3.382017 2.162559 3.877268 2.669058 2.918794 4.622194 3.859652 4.947117 5.873381 6.328464 7.072488 7.303065 6.169018 7.301384 6.501553 8.545157 7.868214 8.784079 9.802430 1.796093 0.000000 8.631664 4.927252 3.881636 2.115596 3.437251 3.376032 1.105030 3.894603 2.163814 2.677588 3.879920 4.633719 3.946807 5.864880 4.993019 7.062318 6.378380 7.331552 4.572557 5.118388 5.228876 6.164375 6.247858 6.660520 7.099676 3.705434 4.217979 0.000000 7.950777 5.282241 5.140241 2.161975 2.800319 2.705200 1.119116 3.310476 2.177547 2.840537 4.328462 3.980882 4.944164 5.202560 4.377793 6.382448 5.754886 6.665498 6.096868 6.682251 6.803353 7.833164 7.930600 8.391768 8.725381 2.498241 3.717521 1.802655 0.000000 5.396889 5.865654 5.774142 2.807891 2.147722 2.178352 3.395910 1.114691 2.842838 4.120703 4.461424 2.957767 4.649871 3.106204 4.293291 4.464397 5.351058 5.459064 6.546480 7.742241 6.480502 8.743738 7.644380 8.688307 10.074703 3.093235 2.443283 4.213679 4.071320 0.000000 4.789642 6.456752 6.933043 3.422781 2.113647 2.151564 3.850458 1.103549 3.407533 4.619689 5.232854 2.658760 5.858092 2.593283 4.033669 3.911163 4.978795 4.965293 7.900569 9.014051 8.035949 10.126875 9.263609 10.228657 11.379566 2.422506 2.497679 4.901410 4.048721 1.797883 0.000000 6.735763 7.057418 6.156125 3.417908 2.128507 3.855386 2.161350 3.414437 1.100433 4.633313 5.818382 2.671585 5.893228 4.066500 2.591399 4.999571 3.929667 4.999154 6.699584 7.335241 7.004278 8.188350 7.886989 8.434502 9.131373 4.073984 4.903560 2.500515 2.459694 3.847429 4.218063 0.000000 6.629171 6.250051 5.133425 2.748980 2.136731 3.328230 2.166574 2.803960 1.113633 4.076175 4.862332 2.969925 4.641303 4.012499 3.510164 5.140030 4.771806 5.502459 5.583339 6.463720 5.634637 7.289649 6.558502 7.321866 8.441030 4.018237 4.143952 2.444953 3.089406 2.724313 3.822481 1.789811 0.000000 9.911862 2.789510 2.567329 2.115983 4.813206 3.381244 2.537898 4.596609 3.989069 1.105717 2.166054 6.201090 2.736534 7.211754 6.866217 8.548403 8.272145 9.061922 3.770112 4.352438 4.784070 5.692939 6.020693 6.405459 6.647384 3.645100 3.733357 2.276538 2.864380 4.879060 5.472890 4.614143 4.210925 0.000000 9.446979 2.603486 3.868615 2.171494 4.687187 2.630752 3.028480 4.137255 4.397985 1.114286 2.168483 6.067482 3.493804 6.884558 6.922095 8.242608 8.283241 8.905505 5.228385 5.948445 6.124757 7.329544 7.467275 7.991187 8.310389 2.548083 2.748127 3.385800 2.982321 4.633352 4.723210 5.143194 4.859342 1.790475 0.000000 9.247040 2.052493 3.354396 2.734715 5.204148 2.962611 4.185520 4.136540 5.087595 2.188433 1.104849 6.520326 2.155956 6.972801 7.668890 8.371282 8.955610 9.302700 4.584041 5.738326 5.016714 7.012982 6.429629 7.298031 8.284683 3.622488 2.291507 4.519052 4.714995 4.030025 4.711235 6.105465 5.057767 3.084397 2.559839 0.000000 9.159555 3.423817 2.134605 2.677008 4.870848 3.687472 3.610137 4.294015 4.201813 2.736540 2.174446 6.103237 1.106858 6.756646 7.028226 8.084963 8.312848 8.819575 2.793483 4.111480 2.879957 5.161604 4.235131 5.199035 6.563576 4.635457 3.633166 3.477702 4.578488 3.847125 5.250739 5.112161 3.692140 2.962318 3.790664 2.560628 0.000000 10.521652 2.759160 2.121039 4.031567 6.480252 4.830191 5.177346 5.661657 5.945648 3.519311 2.186082 7.739193 1.107233 8.262899 8.755813 9.613651 10.036140 10.459800 2.766685 4.078360 2.861937 5.127255 4.213366 5.169548 6.524375 5.686356 4.409736 5.035807 6.001124 5.197975 6.462892 6.878192 5.501103 3.782121 4.334729 2.455482 1.822981 0.000000 2.862446 8.265068 8.318135 5.010525 2.747283 4.031069 5.125228 2.552461 4.090122 6.379967 6.930019 2.206659 7.239548 1.091372 3.452911 2.154098 3.906466 3.441466 9.060614 10.199873 8.944414 11.147080 10.008277 11.047751 12.431634 4.393322 4.393995 6.063996 5.440684 2.594090 2.060576 4.642397 4.243367 7.116973 6.650497 6.420568 6.421272 7.775380 0.000000 5.712709 8.812153 8.117627 5.070251 2.732723 5.041256 3.939943 4.199558 2.749425 6.355651 7.565814 2.197592 7.748132 3.448361 1.093469 3.879778 2.155485 3.440717 8.666919 9.307322 8.890105 10.111778 9.724414 10.299597 11.017607 5.041847 6.078470 4.440535 3.892109 4.736507 4.594364 1.987304 3.368671 6.455127 6.685663 7.695064 6.927709 8.688278 4.379410 0.000000 11.743284 0.993518 2.261527 4.150389 7.047477 5.047611 5.100102 6.393922 6.421663 2.788525 1.997216 8.454986 2.515991 9.229574 9.322580 10.624271 10.709907 11.339008 3.497270 4.071002 4.561418 5.435252 5.802817 6.169783 6.392280 5.403345 4.786072 4.873091 5.465183 6.427641 7.129878 7.189761 6.422989 2.698962 3.052165 2.853254 3.532861 2.860399 8.881168 9.035284 0.000000 4.965919 11.131282 10.451292 7.349844 4.640886 7.074629 6.353004 5.935589 5.040753 8.706297 9.835565 3.454741 9.978603 3.912266 2.163952 3.398791 1.095694 2.171708 10.925080 11.602776 10.985375 12.307515 11.723740 12.356993 13.216395 7.054233 8.010143 6.878018 6.296745 6.345763 6.005016 4.385868 5.440260 8.886074 9.000698 9.831945 9.078658 10.840967 5.002133 2.464028 11.415230 0.000000 2.936214 11.981257 11.570493 8.286302 5.392705 7.645254 7.667730 6.250280 6.284772 9.723230 10.629913 3.979754 10.808570 3.461800 3.461239 2.183941 2.198352 1.092397 12.102028 12.994266 11.983292 13.739330 12.785006 13.630395 14.819081 7.705939 8.349894 8.388354 7.720759 6.487383 5.966392 6.012240 6.541046 10.149259 9.985403 10.368247 9.873511 11.510239 4.333759 4.345761 12.430376 2.526027 0.000000 13.166901 4.641180 2.562901 5.747525 8.200344 7.156270 5.910245 8.116610 6.999756 4.904844 4.741427 9.463586 4.038387 10.514781 9.918367 11.782041 11.266226 12.170086 2.166019 1.095491 3.439846 2.185539 3.908367 3.442086 2.774453 7.631017 7.335222 5.026717 6.444336 8.024325 9.124500 7.385222 6.731043 4.032300 5.603653 5.794895 4.532961 4.499349 10.454642 9.353069 3.738789 11.722142 13.217650 0.000000 10.740613 4.886366 2.781898 5.005811 6.890846 6.032832 5.685771 6.429826 6.073222 4.940720 4.115912 7.957623 2.589398 8.544107 8.762226 9.760893 9.949358 10.441623 2.193560 3.458553 1.093407 3.951594 2.177953 3.444994 5.471088 7.008567 5.913704 5.261733 6.707271 5.764041 7.382672 6.825588 5.286494 4.868027 5.983800 4.519871 2.378354 2.377878 8.215301 8.635504 4.682174 10.644297 11.433172 4.349462 0.000000 12.437575 7.096483 4.652301 7.217536 8.813979 8.346597 7.592077 8.591279 7.819264 7.183352 6.493596 9.725655 4.965740 10.355846 10.311974 11.435312 11.394283 11.954160 3.423910 3.909092 2.170428 3.448617 1.095904 2.173401 4.726886 9.307969 8.339628 6.951222 8.618851 7.882753 9.585413 8.352061 6.912111 6.875797 8.245440 6.993506 4.756690 4.741227 10.146150 10.096313 6.680177 11.950825 12.869917 5.004248 2.493701 0.000000 14.267503 7.928113 5.319222 8.364198 10.148479 9.700353 8.483407 10.130878 8.923603 8.088944 7.609987 11.119085 6.221065 11.975260 11.498556 13.058432 12.629141 13.402478 3.914605 3.433327 3.449230 2.183685 2.175795 1.096261 2.758788 10.507891 9.830324 7.601236 9.362127 9.613910 11.193472 9.253787 8.161084 7.467336 9.075346 8.371266 6.227311 6.197871 11.909192 11.063375 7.239982 13.035292 14.328810 4.352936 4.344951 2.503459 0.000000 15.093123 7.016869 4.896436 7.976447 10.172679 9.429774 7.897415 10.273619 8.838737 7.249688 7.156877 11.329676 6.337296 12.453011 11.586738 13.634918 12.865248 13.871138 4.072307 2.658255 4.896159 2.183019 4.638578 3.475721 1.103335 9.889424 9.689422 6.884651 8.396492 10.151371 11.322149 9.024311 8.502486 6.301249 7.931867 8.199145 6.705539 6.686736 12.496846 10.910457 6.077211 13.178306 14.870862 2.422750 5.972444 5.605907 3.828871 0.000000 15.872677 7.791165 5.584519 8.989545 11.189942 10.409238 9.069446 11.179324 9.896576 8.306833 7.933685 12.324007 6.891354 13.343003 12.661455 14.521365 13.909772 14.828631 4.478940 3.254987 4.882872 2.177954 4.222999 2.903200 1.106484 10.999893 10.550711 8.097466 9.704462 10.896732 12.232682 10.167930 9.400299 7.481372 9.073038 8.881755 7.258725 6.981519 13.307496 12.070115 6.885660 14.268585 15.815487 3.499944 5.954628 4.993493 2.868215 1.784461 0.000000 15.090063 8.135101 5.650792 8.567938 10.439939 10.032993 8.379981 10.648473 9.053243 8.108430 8.014940 11.463854 6.953761 12.557958 11.630957 13.647679 12.815939 13.811728 4.522418 3.310030 4.889095 2.178904 4.187458 2.845705 1.105902 10.607840 10.347615 7.333194 9.010612 10.404035 11.737105 9.164104 8.550406 7.205822 8.936728 8.994065 7.086737 7.261918 12.653449 10.970864 7.271768 13.073392 14.756340 3.588005 5.960715 4.937183 2.759369 1.785937 1.779137 0.000000 C20H25ClN2O2 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 0 335.67919999999975 AuxInfo=1/0/N:25,23,17,24,18,15,21,6,7,8,9,20,14,10,13,22,16,12,11,19,1,4,5,2,3/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.3,17.3,18.3,20.3/rA:50ClOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s10;s5;s3s11;s12;s12;s1s14;s15;s16s17;s3;s19;s19;s20;s21;s22s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s2;s17;s18;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611176 0.0622310 0.0586361 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= 20910 NPrTT= 104795 LenC2= 16130 LenP2D= 48744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.92D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 280 280 280 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1495.25188661457 -1495.35782139273 -0.105934778158 -1495.61030091031 -0.252479517580 -1495.62090227126 -0.010601360949 -1495.64798081666 -0.027078545400 -1495.64962171064 -0.001640893976 -1495.64967746371 -0.000055753075 -1495.64969418180 -0.000016718092 -1495.64941243223 0.000281749571 -1495.64941944541 -0.000007013178 -1495.64941639774 0.000003047669 -1495.64942035145 -0.000003953713 -1495.64942043221 -0.000000080762 -1495.64942043397 -0.000000001757 -1495.64942043445 -0.000000000475 -1495.64942043438 0.000000000070 -1495.64942043 16 1.489130701524e+03 -7.826231903310e+03 2.680112390106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.68D+02 1.17D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.27D+02 1.83D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.46D-01 8.84D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.21D-04 7.98D-04. 92 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.78D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.44D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.24D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.917 -3.364 218.817 -35.648 13.034 211.893 485.986 -9.773 387.122 -82.599 26.071 408.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6827.600S 2018-02-19T23:37:20.000+01:00 -100.69350 -18.79983 -18.75784 -14.02361 -14.00346 -9.96888 -9.96082 -9.95887 -9.95679 -9.95470 -9.93823 -9.93811 -9.93283 -9.93197 -9.92458 -9.92114 -9.91259 -9.91128 -9.90852 -9.90804 -9.90525 -9.90501 -9.90391 -9.90078 -9.89549 -9.17254 -6.99817 -6.98464 -6.98435 -0.97524 -0.92686 -0.88264 -0.84500 -0.79674 -0.78027 -0.74941 -0.71721 -0.71036 -0.70150 -0.69139 -0.67192 -0.66297 -0.64120 -0.62510 -0.60590 -0.60050 -0.56077 -0.55007 -0.54807 -0.53622 -0.51833 -0.50398 -0.48679 -0.47990 -0.45393 -0.44936 -0.44246 -0.43894 -0.43458 -0.43034 -0.42459 -0.41588 -0.41079 -0.40114 -0.39359 -0.39263 -0.38835 -0.38427 -0.37771 -0.37594 -0.37064 -0.35776 -0.35525 -0.34582 -0.34040 -0.33633 -0.33165 -0.32740 -0.32518 -0.32175 -0.31821 -0.31579 -0.31327 -0.30295 -0.28989 -0.28772 -0.27844 -0.27501 -0.26097 -0.25052 -0.22364 -0.22307 -0.21701 -0.19827 -0.18051 -0.17234 -0.04033 -0.03868 -0.03068 -0.02983 -0.00910 0.02592 0.05687 0.06946 0.08162 0.08405 0.08783 0.08921 0.09434 0.09476 0.09703 0.10030 0.10348 0.10981 0.11515 0.12253 0.12894 0.13171 0.13469 0.13694 0.14062 0.14530 0.14648 0.14736 0.15483 0.15707 0.15982 0.16635 0.17019 0.17391 0.17760 0.17861 0.18043 0.18743 0.19234 0.19524 0.20047 0.20415 0.20688 0.21157 0.21718 0.22301 0.22575 0.23542 0.24281 0.24632 0.25885 0.26035 0.26927 0.27529 0.27816 0.28133 0.28969 0.29367 0.30142 0.30390 0.30946 0.31613 0.31914 0.32316 0.33405 0.33740 0.34138 0.34696 0.34819 0.35258 0.35877 0.36180 0.36573 0.36817 0.37251 0.37331 0.38115 0.38291 0.38647 0.39081 0.40017 0.40365 0.40491 0.40706 0.41072 0.41610 0.41877 0.42431 0.42629 0.42941 0.43346 0.44128 0.45427 0.45541 0.46188 0.47621 0.48187 0.49167 0.49295 0.49982 0.50814 0.51101 0.52856 0.53421 0.54227 0.56250 0.59066 0.60610 0.61221 0.62042 0.62144 0.63057 0.63245 0.63934 0.64393 0.65137 0.66282 0.68324 0.68422 0.69662 0.71707 0.73080 0.75032 0.76983 0.78300 0.79278 0.79658 0.81411 0.82890 0.84368 0.85826 0.87995 0.88575 0.89287 0.90087 0.90846 0.92217 0.93230 0.93961 0.94480 0.95387 0.96244 0.96805 0.97323 0.98521 1.00083 1.01030 1.02128 1.02472 1.03261 1.04858 1.05424 1.06227 1.06620 1.08292 1.09686 1.09994 1.10666 1.11968 1.13206 1.13808 1.15168 1.16158 1.17148 1.17771 1.19773 1.22243 1.24534 1.26647 1.27512 1.28474 1.29354 1.30933 1.32951 1.35412 1.37504 1.45750 1.46871 1.51876 1.54437 1.57334 1.72569 1.80494 5.88400 5.91719 5.92236 8.82445 22.28411 22.28903 22.47611 22.51348 22.53148 22.53465 22.55137 22.55634 22.57431 22.58818 22.62082 22.62612 22.64338 22.64872 22.64970 22.66740 22.69353 22.69479 22.77542 22.77809 31.52766 31.55955 41.51726 41.56188 217.72608 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 Cl O O N N 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 -0.084343 -0.446290 -0.321882 -0.101666 -0.177353 -0.371809 -0.363912 -0.402584 -0.378771 -0.376207 -0.137487 0.498433 -0.318418 -0.309822 -0.394694 -0.102885 -0.207019 -0.295782 0.415196 -0.589039 -0.370590 0.474786 -0.214395 -0.380743 -0.805242 0.196562 0.209775 0.218935 0.191326 0.210985 0.221026 0.206112 0.218210 0.219694 0.221856 0.219785 0.234324 0.231605 0.260501 0.221718 0.353535 0.225595 0.255733 0.250152 0.253024 0.223034 0.231350 0.224878 0.233230 0.229577 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.084343 -0.092756 -0.321882 -0.101666 -0.177353 0.034528 0.046348 0.029427 0.045550 0.065343 0.082297 0.498433 0.147511 -0.049320 -0.172976 -0.102885 0.018575 -0.040049 0.415196 -0.338888 -0.117566 0.474786 0.008640 -0.149394 -0.117557 0.00000 1.21569427e+00 -7.28608236e-01 -5.85462991e-01 3.22917130e+02 -3.36447003e+00 2.18817376e+02 -3.56482141e+01 1.30342976e+01 2.11893396e+02 -36.9797 -13.9517 -4.5269 -2.0045 -0.0017 -0.0014 0.0011 11.1024 12.9995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.8945 10.7741 12.2731 19.3437 31.7749 44.6522 51.5918 71.4287 96.5560 110.0845 135.9165 165.4462 177.8963 183.3425 211.7941 212.3472 232.4257 242.7649 244.4790 277.7703 293.3190 306.5581 350.3062 361.5309 383.2047 393.3749 418.8074 435.6845 438.8543 444.0820 452.5008 464.0362 480.1449 505.8558 519.3510 552.1617 560.2875 569.7126 625.2397 645.1376 662.8645 677.2062 691.9205 744.2882 753.2168 761.7122 779.8472 787.4941 832.5005 840.1884 845.7290 859.3878 866.1993 875.5935 888.7647 927.1165 936.6872 945.7330 958.5906 963.6004 968.8931 969.3470 982.6578 997.0989 1007.4211 1016.2070 1046.2690 1050.7739 1061.3656 1073.8142 1077.2397 1092.3249 1096.0433 1099.6386 1109.4516 1142.0452 1146.8309 1156.9233 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