Gaussian 09 GINC-KIMIK2030 CBGUSER 000217606 EM64L-G09RevD.01 30-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 389.70669999999967 0 1 AuxInfo=1/0/N:20,13,11,9,8,10,26,28,22,24,12,29,25,23,14,15,27,16,18,19,17,21,1,6,7,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:55ClOO1O1NNNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s5;s14;s5;s3s6s12;s2s15;s2s16;s13;s4s5s7;s15;s16;s18;s19;s22;s1s23;s24s26;s25s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s20;s22;s23;s6;s7;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17964.inp" -scrdir="/scratch/" chk=000217606.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 000217606 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 28 29 27 18 19 17 21 14 16 21 7 17 49 21 50 9 10 30 31 11 32 33 12 34 35 13 36 37 17 38 39 20 40 41 15 42 43 18 22 19 23 24 25 44 45 46 26 47 27 48 28 51 29 52 28 53 29 54 55 1.7231 1.3984 1.3922 1.218 1.2171 1.49 1.4395 1.4219 1.4069 1.4276 1.0298 1.4552 1.039 1.5349 1.5327 1.1075 1.1073 1.5343 1.1075 1.1074 1.535 1.11 1.1087 1.5353 1.107 1.107 1.5067 1.1111 1.1124 1.527 1.1077 1.1077 1.5004 1.1128 1.1198 1.4032 1.3998 1.4134 1.4112 1.3997 1.4093 1.0959 1.0959 1.096 1.3986 1.094 1.3911 1.0953 1.3967 1.0881 1.3898 1.0916 1.4 1.0896 1.4005 1.0903 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 14 14 16 7 7 17 6 6 21 9 9 9 10 10 30 8 8 8 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 17 17 38 11 11 11 20 20 40 5 5 5 15 15 42 14 14 18 5 5 19 3 3 6 2 2 15 2 2 16 13 13 13 44 44 45 4 4 5 15 15 26 16 16 27 18 18 28 19 19 29 22 22 28 1 1 23 24 24 26 25 25 27 2 5 5 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 16 16 16 17 17 17 18 18 18 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 27 27 27 28 28 28 29 29 29 19 16 21 21 17 49 49 21 50 50 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 17 38 39 38 39 39 20 40 41 40 41 41 15 42 43 42 43 43 18 22 22 19 23 23 6 12 12 15 24 24 16 25 25 44 45 46 45 46 46 5 7 7 26 47 47 27 48 48 28 51 51 29 52 52 28 53 53 23 29 29 26 54 54 27 55 55 121.4959 116.3014 120.4817 118.7395 119.0716 112.389 121.885 114.5942 110.7324 116.8427 111.1228 109.7351 109.7588 110.103 110.1399 105.8463 111.3874 109.9049 109.9286 109.8555 109.8611 105.7498 111.3266 110.4522 110.4024 109.5723 109.676 105.2333 111.4404 110.013 110.0231 109.7386 109.743 105.7243 110.8652 109.8601 109.9607 110.976 109.3273 105.7236 111.6893 109.8781 109.8836 109.697 109.7001 105.8241 109.729 110.1624 108.3925 112.4983 110.4126 105.5029 118.6579 123.2192 118.1129 124.3484 117.4564 118.1456 118.6879 126.8241 114.3043 122.5769 114.5255 122.6224 128.8138 109.9522 121.1181 111.6506 111.1709 111.6459 107.3836 107.3764 107.3798 123.5865 119.7357 115.8248 120.1669 120.3639 119.458 119.7367 119.7247 120.5331 118.0774 120.086 121.8367 120.1475 118.606 121.2454 120.5683 119.4924 119.9366 118.9827 118.807 122.2098 120.409 119.6233 119.9641 118.6166 120.7474 120.6339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 16 16 16 21 21 21 14 14 21 21 14 14 16 16 17 17 49 49 7 7 49 49 6 6 50 50 10 10 10 30 30 30 31 31 31 9 9 9 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 38 38 39 39 11 11 11 40 40 40 41 41 41 5 5 42 42 43 43 14 14 22 22 14 14 18 18 5 5 23 23 5 5 19 19 2 2 15 15 2 2 16 16 15 15 47 47 16 16 48 48 18 18 51 51 19 19 52 52 22 22 53 53 1 1 23 23 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 18 18 19 19 14 14 14 14 14 14 16 16 16 16 21 21 21 21 7 7 7 7 17 17 17 17 21 21 21 21 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 15 24 16 25 15 42 43 15 42 43 19 23 19 23 4 7 4 7 21 50 21 50 3 12 3 12 4 5 4 5 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 17 38 39 17 38 39 17 38 39 20 40 41 20 40 41 20 40 41 3 6 3 6 3 6 44 45 46 44 45 46 44 45 46 18 22 18 22 18 22 2 24 2 24 26 47 26 47 2 25 2 25 27 48 27 48 28 51 28 51 29 52 29 52 28 53 28 53 1 29 1 29 26 54 26 54 27 55 27 55 24 54 24 54 25 55 25 55 55.7261 -130.1574 -32.2689 151.6717 76.7304 -158.8856 -43.9148 -79.235 45.1491 160.1199 -26.9112 150.4718 129.4912 -53.1257 155.6816 -34.9504 0.2905 169.6584 -95.2839 39.4835 56.6796 -168.5531 -11.7729 172.8166 -160.9869 23.6026 -29.9403 160.2552 -161.8513 28.3442 179.936 57.947 -58.0517 57.9271 -64.0618 179.9395 -57.9924 -179.9814 64.0199 179.7409 -58.2931 57.6773 -58.4644 63.5016 179.472 57.891 179.857 -64.1726 179.9827 -58.0664 58.0193 -57.9997 63.9511 -179.9632 57.9313 179.8822 -64.0321 177.1148 -59.8601 56.0996 54.6403 177.6654 -66.375 -60.4021 62.623 178.5827 179.9922 58.0196 -58.0275 57.8828 -64.0898 179.8631 -57.8825 -179.8551 64.0977 -10.4829 164.4863 -132.861 42.1082 110.9056 -74.1251 60.1108 -179.9921 -60.1029 -177.8125 -57.9153 61.9739 -61.975 57.9221 177.8113 -66.9054 111.926 170.0784 -11.0903 52.5089 -128.6598 -5.199 -178.8418 175.9095 2.2667 179.0017 -2.2255 -2.161 176.6118 -0.2013 175.4713 -177.5677 -1.8951 -176.201 4.6521 1.3487 -177.7982 -174.8931 5.1177 -0.7797 179.2312 177.5012 -2.8748 1.0873 -179.2887 0.6471 -179.9438 -178.1368 1.2723 179.738 -0.0057 -1.1222 179.1341 -0.821 179.8718 179.1679 -0.1393 0.2874 179.7662 -179.3266 0.1523 0.8893 -179.8058 -178.5171 0.7877 179.4241 -0.0554 -0.8318 179.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 330 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 55 55 55 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= 26565 NPrTT= 134072 LenC2= 19394 LenP2D= 57966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.54D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00155 0.00293 0.00294 0.00300 0.00314 0.00336 0.00408 0.00414 0.00747 0.00855 0.01006 0.01328 0.01545 0.01641 0.01798 0.01841 0.01958 0.02032 0.02060 0.02069 0.02094 0.02098 0.02099 0.02104 0.02111 0.02114 0.02131 0.02137 0.02144 0.02173 0.02271 0.02321 0.03064 0.03417 0.03420 0.03470 0.03482 0.03541 0.03784 0.04161 0.04771 0.04776 0.04790 0.04800 0.04813 0.05381 0.05478 0.05493 0.05560 0.06624 0.07474 0.08285 0.08348 0.08399 0.08414 0.08427 0.09281 0.09902 0.10550 0.11983 0.12226 0.12246 0.12254 0.12274 0.12330 0.12935 0.15334 0.15936 0.15979 0.15989 0.15997 0.16000 0.16001 0.16003 0.16007 0.16032 0.16052 0.16877 0.20276 0.21036 0.21600 0.21882 0.21904 0.21906 0.21952 0.21996 0.22337 0.22413 0.22787 0.23155 0.23303 0.24367 0.24592 0.24693 0.24925 0.25001 0.25192 0.25366 0.25819 0.27208 0.28564 0.28932 0.28955 0.29004 0.29183 0.29652 0.30113 0.31465 0.31557 0.31712 0.32168 0.32354 0.32385 0.32489 0.32608 0.32750 0.32843 0.32849 0.32866 0.32869 0.32879 0.32899 0.32917 0.32939 0.34082 0.34136 0.34151 0.34308 0.34409 0.34631 0.34747 0.34783 0.34865 0.35016 0.37261 0.38652 0.39908 0.40461 0.40852 0.41178 0.41589 0.41805 0.42570 0.43063 0.43700 0.44088 0.44989 0.45086 0.45741 0.45785 0.46033 0.46087 0.46394 0.47255 0.48158 0.64051 0.82191 0.95830 RFO step: Lambda=-3.26878272D-09. 1 2 0.00030084 0.00000006 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 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 3.44558 2.67529 2.68056 2.41581 2.40710 2.81432 2.70440 2.65750 2.65546 2.60564 1.93748 2.62802 1.94029 2.92035 2.91784 2.09847 2.09841 2.92029 2.09759 2.09784 2.92566 2.09054 2.09446 2.92118 2.09820 2.09834 2.87633 2.09293 2.09548 2.91776 2.09621 2.09625 2.86233 2.08538 2.08836 2.67850 2.67298 2.69842 2.68324 2.66693 2.67356 2.09106 2.08927 2.09100 2.67003 2.07526 2.64817 2.06155 2.66771 2.06706 2.65810 2.06631 2.67216 2.06775 2.66288 2.06938 2.06546 2.26605 2.03515 2.12137 2.12305 2.05479 1.98930 2.23218 2.04592 1.95668 2.23114 1.96909 1.90595 1.90705 1.90781 1.91514 1.85531 1.97754 1.90529 1.90836 1.90746 1.90701 1.85412 1.96328 1.92329 1.91456 1.88949 1.91002 1.86019 1.97633 1.90873 1.90892 1.90568 1.90607 1.85413 1.95609 1.93006 1.89723 1.93189 1.87805 1.86723 1.97180 1.90458 1.90507 1.91210 1.91230 1.85426 1.95064 1.90463 1.86119 1.94400 1.93190 1.86778 2.07207 2.14068 2.07016 2.10548 2.10272 2.07410 2.08708 2.17226 2.02379 2.16919 1.99790 2.11239 2.23783 1.95365 2.09150 1.93697 1.94688 1.93687 1.88126 1.87781 1.88126 2.18135 2.10314 1.99840 2.11185 2.08375 2.08749 2.09209 2.07237 2.11856 2.08588 2.07405 2.12325 2.11582 2.05674 2.11032 2.08544 2.09504 2.10269 2.07570 2.07865 2.12876 2.10035 2.08496 2.09785 2.06346 2.10790 2.11176 0.58880 -2.64461 -0.07607 3.04338 1.50008 -2.62517 -0.61330 -1.55174 0.60620 2.61807 -0.70832 2.38759 2.34341 -0.84387 -2.92181 0.19338 0.31407 -2.85392 -2.98879 -0.15323 0.03682 2.87238 -0.02936 3.10156 -3.03656 0.09436 0.01682 -3.09968 -2.76355 0.40314 -3.13957 1.01363 -1.00792 1.01841 -1.11158 -3.13313 -1.00420 -3.13419 1.12745 -3.12463 -1.01445 1.02833 -1.00047 1.10971 -3.13070 1.02774 3.13792 -1.10249 -3.12946 -1.00009 1.02371 -1.00068 1.12869 -3.13070 1.02132 -3.13249 -1.10869 3.02343 -1.09510 0.94985 0.89397 3.05863 -1.17961 -1.12696 1.03770 3.08265 -3.13743 1.01422 -1.00529 1.01468 -1.11686 -3.13636 -1.00582 -3.13736 1.12632 -0.80298 2.34986 -2.96662 0.18623 1.28189 -1.84845 1.04536 -3.13973 -1.04171 -3.11051 -1.01241 1.08561 -1.08273 1.01537 3.11339 -1.01399 2.10193 3.13363 -0.03364 1.05784 -2.10943 -0.09408 -3.13813 3.07213 0.02809 -3.13412 0.02221 -0.01818 3.13815 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0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.44556 2.67528 2.68057 2.41581 2.40710 2.81433 2.70439 2.65750 2.65546 2.60563 1.93747 2.62801 1.94028 2.92035 2.91784 2.09847 2.09841 2.92029 2.09759 2.09784 2.92566 2.09054 2.09446 2.92118 2.09820 2.09834 2.87633 2.09293 2.09548 2.91776 2.09621 2.09625 2.86232 2.08537 2.08836 2.67849 2.67298 2.69843 2.68325 2.66693 2.67356 2.09106 2.08927 2.09100 2.67003 2.07526 2.64817 2.06155 2.66771 2.06706 2.65811 2.06630 2.67216 2.06775 2.66288 2.06938 2.06546 2.26604 2.03513 2.12137 2.12309 2.05480 1.98929 2.23221 2.04596 1.95669 2.23119 1.96909 1.90595 1.90705 1.90781 1.91514 1.85531 1.97754 1.90529 1.90836 1.90746 1.90701 1.85412 1.96329 1.92329 1.91456 1.88949 1.91002 1.86019 1.97633 1.90873 1.90892 1.90568 1.90607 1.85413 1.95608 1.93007 1.89723 1.93190 1.87805 1.86723 1.97181 1.90458 1.90507 1.91210 1.91229 1.85426 1.95065 1.90464 1.86119 1.94400 1.93189 1.86777 2.07205 2.14070 2.07016 2.10547 2.10275 2.07408 2.08707 2.17225 2.02381 2.16918 1.99791 2.11240 2.23784 1.95363 2.09151 1.93697 1.94688 1.93687 1.88126 1.87781 1.88126 2.18137 2.10311 1.99840 2.11185 2.08375 2.08749 2.09210 2.07236 2.11856 2.08588 2.07405 2.12325 2.11582 2.05674 2.11032 2.08544 2.09504 2.10269 2.07570 2.07865 2.12876 2.10035 2.08496 2.09785 2.06346 2.10791 2.11175 0.58882 -2.64460 -0.07607 3.04336 1.50011 -2.62513 -0.61326 -1.55191 0.60604 2.61791 -0.70825 2.38765 2.34366 -0.84362 -2.92160 0.19356 0.31409 -2.85393 -2.98906 -0.15321 0.03670 2.87256 -0.02936 3.10149 -3.03674 0.09411 0.01698 -3.09948 -2.76373 0.40300 -3.13964 1.01355 -1.00799 1.01834 -1.11165 -3.13320 -1.00428 -3.13427 1.12737 -3.12466 -1.01447 1.02829 -1.00050 1.10968 -3.13074 1.02771 3.13789 -1.10253 -3.12947 -1.00010 1.02370 -1.00069 1.12868 -3.13071 1.02131 -3.13250 -1.10871 3.02339 -1.09513 0.94981 0.89394 3.05860 -1.17964 -1.12699 1.03768 3.08262 -3.13743 1.01421 -1.00529 1.01468 -1.11686 -3.13637 -1.00583 -3.13737 1.12631 -0.80297 2.34996 -2.96661 0.18631 1.28190 -1.84836 1.04536 -3.13973 -1.04171 -3.11050 -1.01241 1.08561 -1.08272 1.01537 3.11339 -1.01407 2.10188 3.13354 -0.03370 1.05775 -2.10948 -0.09405 -3.13809 3.07214 0.02810 -3.13415 0.02218 -0.01818 3.13816 -0.10109 3.06419 3.08545 -0.03245 -3.08940 0.07135 0.00732 -3.11511 -3.07338 0.07063 -0.02032 3.12369 -3.09055 0.02462 0.03097 -3.13704 0.00068 3.13634 3.12750 -0.02003 -3.13390 0.02053 -0.01198 -3.14074 0.00221 -3.13289 3.14132 0.00622 -0.00363 3.12576 -3.11799 0.01140 0.00748 -3.14065 -3.12815 0.00690 3.13203 0.00267 -0.02241 3.13141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001415 0.000301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.183766e-09 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 28 29 27 18 19 17 21 14 16 21 7 17 49 21 50 9 10 30 31 11 32 33 12 34 35 13 36 37 17 38 39 20 40 41 15 42 43 18 22 19 23 24 25 44 45 46 26 47 27 48 28 51 29 52 28 53 29 54 55 1.8233 1.4157 1.4185 1.2784 1.2738 1.4893 1.4311 1.4063 1.4052 1.3788 1.0253 1.3907 1.0268 1.5454 1.5441 1.1105 1.1104 1.5454 1.11 1.1101 1.5482 1.1063 1.1083 1.5458 1.1103 1.1104 1.5221 1.1075 1.1089 1.544 1.1093 1.1093 1.5147 1.1035 1.1051 1.4174 1.4145 1.4279 1.4199 1.4113 1.4148 1.1065 1.1056 1.1065 1.4129 1.0982 1.4014 1.0909 1.4117 1.0938 1.4066 1.0934 1.414 1.0942 1.4091 1.0951 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 14 14 16 7 7 17 6 6 21 9 9 9 10 10 30 8 8 8 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 17 17 38 11 11 11 20 20 40 5 5 5 15 15 42 14 14 18 5 5 19 3 3 6 2 2 15 2 2 16 13 13 13 44 44 45 4 4 5 15 15 26 16 16 27 18 18 28 19 19 29 22 22 28 1 1 23 24 24 26 25 25 27 2 5 5 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 16 16 16 17 17 17 18 18 18 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 27 27 27 28 28 28 29 29 29 19 16 21 21 17 49 49 21 50 50 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 17 38 39 38 39 39 20 40 41 40 41 41 15 42 43 42 43 43 18 22 22 19 23 23 6 12 12 15 24 24 16 25 25 44 45 46 45 46 46 5 7 7 26 47 47 27 48 48 28 51 51 29 52 52 28 53 53 23 29 29 26 54 54 27 55 55 129.8349 116.6056 121.5456 121.642 117.7311 113.9787 127.8947 117.2227 112.1097 127.835 112.8207 109.2029 109.2658 109.3093 109.7294 106.3015 113.3045 109.1652 109.3412 109.2893 109.2637 106.2331 112.4879 110.1965 109.6962 108.2599 109.4358 106.581 113.2355 109.3619 109.3728 109.1874 109.2098 106.2338 112.0758 110.5844 108.7035 110.6894 107.6042 106.9845 112.9761 109.1245 109.1526 109.5554 109.5664 106.2414 111.7634 109.1275 106.6382 111.3829 110.6896 107.0157 118.7208 122.6521 118.6112 120.6352 120.4771 118.8371 119.581 124.4612 115.9547 124.2855 114.4711 121.0313 128.2182 111.9357 119.8343 110.9803 111.5478 110.9742 107.7883 107.5907 107.7883 124.982 120.5011 114.4996 121.0002 119.39 119.6045 119.8681 118.7379 121.3846 119.5124 118.8343 121.6532 121.2275 117.8426 120.9124 119.4866 120.037 120.4755 118.9289 119.098 121.9691 120.3411 119.4597 120.1982 118.2277 120.7739 120.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 16 16 16 21 21 21 14 14 21 21 14 14 16 16 17 17 49 49 7 7 49 49 6 6 50 50 10 10 10 30 30 30 31 31 31 9 9 9 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 38 38 39 39 11 11 11 40 40 40 41 41 41 5 5 42 42 43 43 14 14 22 22 14 14 18 18 5 5 23 23 5 5 19 19 2 2 15 15 2 2 16 16 15 15 47 47 16 16 48 48 18 18 51 51 19 19 52 52 22 22 53 53 1 1 23 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 18 18 19 19 14 14 14 14 14 14 16 16 16 16 21 21 21 21 7 7 7 7 17 17 17 17 21 21 21 21 9 9 9 9 9 9 9 9 9 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 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 15 24 16 25 15 42 43 15 42 43 19 23 19 23 4 7 4 7 21 50 21 50 3 12 3 12 4 5 4 5 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 17 38 39 17 38 39 17 38 39 20 40 41 20 40 41 20 40 41 3 6 3 6 3 6 44 45 46 44 45 46 44 45 46 18 22 18 22 18 22 2 24 2 24 26 47 26 47 2 25 2 25 27 48 27 48 28 51 28 51 29 52 29 52 28 53 28 53 1 29 1 29 26 54 26 54 27 55 27 55 24 54 24 54 25 55 25 33.7359 -151.5248 -4.3584 174.373 85.9485 -150.411 -35.1392 -88.908 34.7325 150.0042 -40.5837 136.7989 134.2675 -48.3499 -167.4076 11.0801 17.9951 -163.5173 -171.2452 -8.7797 2.1096 164.5752 -1.6821 177.7064 -173.9822 5.4063 0.9635 -177.5983 -158.3398 23.0984 -179.8839 58.0768 -57.7494 58.3506 -63.6887 -179.5149 -57.5365 -179.5759 64.5979 -179.0282 -58.1235 58.9187 -57.3228 63.5819 -179.3759 58.8849 179.7896 -63.1682 -179.3049 -57.3007 58.6542 -57.3348 64.6694 -179.3757 58.5175 -179.4783 -63.5234 173.2297 -62.7443 54.4222 51.2207 175.2468 -67.5867 -64.5699 59.4561 176.6226 -179.7613 58.1104 -57.5987 58.137 -63.9913 -179.7004 -57.6294 -179.7577 64.5332 -46.0076 134.6373 -169.975 10.6699 73.4466 -105.9084 59.8946 -179.8934 -59.6856 -178.219 -58.007 62.2007 -62.0357 58.1763 178.384 -58.0973 120.4315 179.5438 -1.9273 60.6096 -120.8616 -5.3906 -179.8017 176.0204 1.6092 -179.5719 1.2726 -1.0416 179.803 -5.7897 175.5669 176.7854 -1.858 -177.0106 4.0873 0.4185 -178.4836 -176.0918 4.0464 -1.1639 178.9743 -177.0773 1.4093 1.7737 -179.7397 0.0396 179.6988 179.1933 -1.1475 -179.5593 1.1761 -0.687 -179.9516 0.1268 -179.5014 179.9846 0.3563 -0.2083 179.093 -178.6485 0.6528 0.428 -179.9465 -179.2297 0.3958 179.4531 0.1534 -1.2835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 389.70669999999967 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2.8948 2.0003 -0.5989 3.5693 -171.3534 -186.5078 -170.9129 -12.2560 -4.5178 3.9161 4.9046 -10.2498 5.3452 -12.2560 -4.5178 3.9161 -26.3428 162.5297 47.1366 46.3046 58.3405 37.0336 -33.2107 63.7020 20.0789 10.9362 -23773.2469 -4511.4894 -1499.3953 -1575.4233 -713.3875 -1614.9493 -270.2762 -304.0628 -369.4991 -4884.0366 -4096.5573 -919.9779 -143.9690 -116.8494 -533.4610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.70669999999967 AuxInfo=1/0/N:20,13,11,9,8,10,26,28,22,24,12,29,25,23,14,15,27,16,18,19,17,21,1,6,7,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:55ClOO1O1NNNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s5;s14;s5;s3s6s12;s2s15;s2s16;s13;s4s5s7;s15;s16;s18;s19;s22;s1s23;s24s26;s25s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s20;s22;s23;s6;s7;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2353784 0.0481756 0.0408096 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= 311 313 313 314 315 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 26565 NPrTT= 134072 LenC2= 18387 LenP2D= 55129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.11D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 311 311 311 311 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1701.57438909092 -1701.43875835700 0.135630733915 -1701.95969106254 -0.520932705542 -1702.11383440628 -0.154143343733 -1702.19430667889 -0.080472272614 -1702.19768777227 -0.003381093373 -1702.19809432045 -0.000406548184 -1702.19818786612 -0.000093545673 -1702.19820037626 -0.000012510133 -1702.19846288891 -0.000262512658 -1702.19847200697 -0.000009118059 -1702.19846549668 0.000006510292 -1702.19847460873 -0.000009112046 -1702.19847485073 -0.000000242001 -1702.19847485264 -0.000000001915 -1702.19847485268 -0.000000000034 -1702.19847485284 -0.000000000160 -1702.19847485 17 1.695913552643e+03 -9.536369060680e+03 3.363936024811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390360 IEndB= 390360 NGot= 939524096 MDV= 939273227 LenX= 939273227 LenY= 939150286 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. 1.13889141e+00 7.86977847e-01 -2.35638484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013535229 -0.045488031 -0.004612731 -0.000060610 0.007564206 -0.004040510 -0.011620355 0.065948614 0.004347262 0.012163934 -0.049801133 0.038027638 0.005750941 0.003550920 0.000514877 0.009831829 -0.007927012 0.007084896 -0.015076971 0.020340127 0.007434500 -0.001819779 0.004775889 -0.001011256 0.000866215 -0.005506046 0.000665992 -0.001899598 0.000266430 0.001322495 0.000206623 0.005920473 -0.000260074 0.006537975 -0.003266196 0.003436582 0.000970144 -0.000082817 0.000263043 -0.006834129 0.000379977 -0.011973526 0.000175770 0.002920410 -0.004168716 0.008084204 -0.003058697 -0.007882595 -0.003935841 -0.069901783 -0.017131904 -0.000764320 0.008544848 0.006931683 -0.013642801 -0.002251592 0.003727739 0.005259264 0.003363168 0.001621425 -0.011585029 0.040876292 -0.044171145 0.005994985 0.001161106 -0.008002045 0.003107857 -0.000982765 -0.002198366 -0.000679689 -0.000039603 0.000068751 -0.000675245 -0.002002979 -0.001052304 0.010435723 0.005859726 0.000530028 0.008674504 0.023870618 0.002339742 0.004110095 0.007032287 0.009444131 -0.007749302 -0.001660905 0.005116252 -0.000627854 0.000155510 0.001830990 0.000992521 -0.000357127 -0.001856491 -0.000659020 -0.000117444 0.001649152 0.000541378 -0.000365659 -0.001737719 0.000875922 -0.002375873 -0.000644246 0.000509667 -0.001600592 0.000096982 -0.000698820 0.000146743 0.002037173 0.000739953 -0.000289195 -0.002079801 -0.002971778 0.001701083 0.000381709 -0.000484869 0.001770722 -0.000859060 -0.001216861 -0.000138103 0.000811583 -0.000432081 -0.000366183 -0.001349174 -0.004305902 0.000620388 0.006020960 0.007097740 -0.005076095 0.002635179 0.002001128 -0.004200760 -0.005033265 0.005232946 0.004363686 0.001558264 -0.001856733 -0.003398555 0.005666236 -0.001021355 0.000073599 0.000173031 -0.001826009 0.002319255 0.000693247 0.002865438 0.005553346 -0.002707768 0.002763372 -0.012264262 0.001086851 -0.003207843 -0.000451970 0.001733139 0.000728985 0.001482629 -0.000176265 0.003055595 0.001770450 -0.000004019 0.001160711 0.002039889 0.002811576 -0.001547396 -0.001401015 0.000889871 0.069901783 0.011927822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1702.22852300647 -1702.22853150541 -0.000008498941 -1702.22853141727 0.000000088135 -1702.22853153164 -0.000000114364 -1702.22853153422 -0.000000002578 -1702.22853153606 -0.000000001842 -1702.22853153612 -0.000000000061 -1702.22853153610 0.000000000019 -1702.22853154 8 1.694816326890e+03 -9.360848863507e+03 3.276499219376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390360 IEndB= 390360 NGot= 939524096 MDV= 939273227 LenX= 939273227 LenY= 939150286 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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V V V V V V V V V V V V V V V V V V V V V V V V -100.701015 -18.822510 -18.747571 -18.743615 -14.075274 -14.072437 -14.058336 -10.044766 -10.011347 -9.990634 -9.987632 -9.972913 -9.968415 -9.966953 -9.937322 -9.926382 -9.926347 -9.924355 -9.924132 -9.923457 -9.922000 -9.919161 -9.916538 -9.897300 -9.892860 -9.888386 -9.887880 -9.886556 -9.879076 -9.180020 -7.005852 -6.992000 -6.991690 -1.001828 -0.998252 -0.960936 -0.908867 -0.890934 -0.817492 -0.798949 -0.786616 -0.762285 -0.734534 -0.726518 -0.711671 -0.708071 -0.696367 -0.674348 -0.666562 -0.648426 -0.627170 -0.609649 -0.597943 -0.575414 -0.574385 -0.565259 -0.549585 -0.538453 -0.520085 -0.513934 -0.509417 -0.494434 -0.491173 -0.469662 -0.459980 -0.443215 -0.442644 -0.439152 -0.432956 -0.428777 -0.418490 -0.412787 -0.405655 -0.402096 -0.398754 -0.392986 -0.385352 -0.379615 -0.375652 -0.374699 -0.368980 -0.360915 -0.355602 -0.353019 -0.350208 -0.346219 -0.337616 -0.335190 -0.331828 -0.329185 -0.325445 -0.322950 -0.304403 -0.300791 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0.400557 0.401048 0.403717 0.409746 0.411369 0.416765 0.426778 0.432054 0.436870 0.440425 0.447774 0.456390 0.460514 0.463880 0.475062 0.483636 0.484609 0.491270 0.493635 0.497635 0.502763 0.507069 0.514171 0.515974 0.527676 0.532213 0.550200 0.555982 0.564963 0.580901 0.595893 0.603829 0.605154 0.610833 0.622280 0.631235 0.636690 0.638937 0.646808 0.661828 0.670509 0.682487 0.688476 0.696928 0.713280 0.736080 0.739046 0.750260 0.768316 0.775960 0.786789 0.798860 0.816047 0.820696 0.831745 0.843443 0.859201 0.867814 0.878795 0.891715 0.893961 0.902167 0.907986 0.918004 0.929099 0.936300 0.945771 0.948077 0.965145 0.973290 0.976072 0.980777 0.986706 0.990885 1.004732 1.009256 1.015506 1.017264 1.033178 1.043163 1.058048 1.069044 1.084787 1.093647 1.097109 1.104115 1.119544 1.121817 1.132997 1.151899 1.156983 1.164052 1.166199 1.174288 1.186473 1.191275 1.201415 1.207970 1.226024 1.241762 1.258915 1.293417 1.303548 1.306630 1.337562 1.391113 1.408510 1.445732 1.470692 1.483052 1.526846 1.555862 1.664346 1.699553 1.760480 5.878065 5.909943 5.913283 8.819953 22.255271 22.297305 22.395795 22.424884 22.498065 22.513991 22.524177 22.562241 22.567647 22.568808 22.597029 22.605471 22.635763 22.638980 22.661165 22.661439 22.667476 22.674613 22.676329 22.685884 22.763535 22.768118 31.424956 31.493051 31.525111 41.536397 41.546038 41.554137 217.723213 137.016889 29.115487 29.117931 29.118029 22.044991 22.045050 22.045610 15.959014 15.957232 15.956315 15.955772 15.955919 15.956099 15.956552 15.953773 15.954815 15.954701 15.956033 15.954107 15.953369 15.954251 15.955772 15.956178 15.958073 15.958132 15.958153 15.958965 15.958278 15.957726 21.398121 20.479011 20.497612 20.497623 2.365647 2.288993 2.416620 2.518946 2.105227 1.722062 1.748216 2.116011 2.203568 1.364252 1.603193 1.423977 1.889803 1.678158 1.595407 1.767972 1.766319 1.559216 1.655534 1.528179 1.728246 1.596972 1.490457 1.508992 1.638220 1.318040 1.343467 1.441185 1.637712 1.507432 1.413996 1.528041 1.443254 1.320374 1.248497 1.437543 1.186960 1.256906 1.338798 1.253164 1.236138 1.284338 1.342148 1.211955 1.374603 1.287958 1.709306 1.565192 1.482428 1.567075 1.786427 1.617713 1.498301 1.479858 1.451645 1.209722 1.383820 1.344109 1.274413 1.824254 1.239523 1.198401 1.788680 1.181503 1.316451 1.719013 1.016002 1.849351 2.081380 1.601452 1.314430 1.913134 1.752230 1.909740 2.288927 2.014466 1.920939 1.594642 1.483321 1.485426 1.847540 2.074765 2.658276 2.314602 2.432293 1.952185 1.676902 1.920150 1.688090 1.049618 1.375205 1.395758 1.742611 1.339656 1.471681 1.294701 1.161484 1.260869 1.414786 1.251465 1.433853 1.343442 1.104805 1.252747 1.555481 1.265478 1.285699 1.377583 1.457946 1.402412 1.409410 1.361947 1.993215 1.332283 1.595649 0.905238 1.205071 1.143456 1.112613 1.454959 1.312225 1.561264 1.648953 1.358804 1.435218 1.354368 2.019391 1.232832 1.621323 1.349549 1.525295 1.316826 1.432380 1.435991 1.523667 1.427194 1.482443 1.344239 1.453327 1.530597 1.314857 1.481339 1.476824 1.443328 1.146857 1.617814 1.681414 1.571514 2.021156 1.477943 1.918379 1.711256 1.722518 1.697086 1.684510 1.909497 1.913165 1.788466 1.932310 1.648276 1.748337 1.577262 1.757168 1.984979 1.687373 1.735523 1.927611 2.589820 1.796263 1.938178 2.073507 1.923470 2.168425 1.927653 2.076926 1.920526 2.138485 2.172752 2.017678 2.060976 2.008391 1.981382 2.183121 2.095363 2.535607 2.328750 2.469888 2.722979 2.376247 1.910784 2.378254 2.116141 2.292702 1.878574 1.950446 2.100360 2.130006 2.042760 2.168679 2.916683 2.899738 2.345128 2.346152 2.541016 2.204689 2.072289 2.398786 2.517474 2.355437 2.411252 2.486216 2.830475 2.959487 2.278897 2.546929 2.454872 2.432488 2.689590 2.558647 2.612087 2.517122 2.578779 2.615161 2.770811 2.973039 2.725502 2.835474 2.689287 2.886104 2.829320 2.737828 2.837781 2.842974 2.979831 2.796706 2.932699 2.909972 3.116929 2.900682 2.916311 2.779638 2.558726 2.823607 3.075365 3.083639 2.965763 2.944158 2.822163 2.979329 2.630501 2.865580 2.573413 2.866625 2.752628 3.071317 2.892415 2.716531 2.700785 2.657988 2.611642 2.668112 2.722952 2.902935 2.575522 2.707683 2.823788 2.703947 2.720446 2.857941 2.930005 2.997473 2.854295 3.110029 3.092073 3.042121 3.379018 3.156510 3.321619 3.138843 3.077687 3.860293 5.130960 5.164006 5.437393 16.518912 16.516839 16.578502 34.865811 57.407726 57.407351 57.396533 57.408523 57.407116 57.414055 57.408211 57.407240 57.410759 57.406542 57.399363 57.407559 57.396009 57.396248 57.389579 57.389136 57.397593 57.394873 57.377914 57.371814 57.383933 57.384522 80.094729 80.050983 80.071678 105.844549 105.843138 105.844355 561.933360 1.694816326890D+03 PT21169S 2017-11-30T11:42:47.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97428 1.00996 1.08632 0.92494 1.80151 1.78488 1.80273 0.22725 0.22821 0.22734 0.90974 0.70240 0.92307 0.92222 0.56357 0.95777 1.13222 0.85945 0.93693 0.90520 1.10985 1.03986 1.32360 0.29498 0.23539 0.45723 1.13241 0.85926 0.96785 0.84504 1.25688 1.08704 1.07749 0.41478 0.20698 0.38595 1.13242 0.85925 0.96949 0.83964 1.25104 1.06548 1.10337 0.41157 0.26342 0.32861 1.15917 0.83102 0.81315 0.76135 0.96519 0.97791 1.13700 0.10841 0.13735 0.36152 1.15927 0.83103 0.83272 0.74417 0.89924 0.99052 1.17401 0.15266 0.16308 0.41621 1.15935 0.83093 0.83914 0.76852 0.86764 1.07486 1.09314 0.11280 0.24835 0.33883 1.17428 0.81421 0.72337 0.61507 0.87241 0.88203 0.90936 0.06656 0.13692 0.17955 1.17429 0.81421 0.72423 0.61225 0.87297 0.87789 0.91117 0.06593 0.13529 0.19151 1.17427 0.81424 0.72345 0.61700 0.86556 0.87704 0.92186 0.06379 0.10344 0.21993 1.17430 0.81422 0.72531 0.60536 0.87162 0.87896 0.90950 0.06286 0.13136 0.18536 1.17422 0.81416 0.72262 0.65648 0.86626 0.90588 0.92391 0.09819 0.17069 0.21750 1.17429 0.81427 0.72485 0.59949 0.86796 0.88156 0.91088 0.06084 0.14370 0.18164 1.17427 0.81414 0.72329 0.75692 0.97097 0.76807 0.91339 0.34311 0.06749 0.12360 1.17429 0.81391 0.75459 0.32438 0.90993 0.85131 0.87081 -0.09698 0.14016 -0.11525 1.17430 0.81400 0.75839 0.28914 0.82976 0.93304 0.83797 0.03373 -0.11576 0.02163 1.17455 0.81396 0.79607 0.24008 0.89412 0.85812 0.73422 0.06572 0.02845 0.14262 1.17439 0.81379 0.77294 0.31992 0.75883 0.85041 0.94868 0.05329 0.13141 -0.01578 1.17436 0.81389 0.77041 0.30592 0.92967 0.75519 0.88014 0.04749 0.03209 0.11021 1.17423 0.81433 0.72639 0.67305 0.88855 0.91394 0.91655 0.16345 0.21532 0.22325 1.17446 0.81424 0.79279 0.17047 0.84528 0.85624 0.80169 0.10357 0.10136 0.09863 1.17437 0.81399 0.75786 0.54132 0.89483 0.81409 0.91603 0.08456 0.14950 0.20732 1.17432 0.81397 0.75116 0.53579 0.87311 0.91405 0.84894 0.06598 0.10527 0.19727 1.17433 0.81403 0.75206 0.54104 0.90731 0.83201 0.90103 0.12209 0.15451 0.17339 1.17433 0.81403 0.75188 0.55131 0.86912 0.92777 0.84039 0.14053 0.07582 0.21135 1.17437 0.81414 0.75468 0.51828 0.90883 0.83006 0.88862 0.16957 0.18968 0.01356 1.17434 0.81396 0.74949 0.63204 0.91211 0.80119 0.89593 0.08495 -0.04525 0.16581 1.17439 0.81413 0.75655 0.52528 0.88508 0.82504 0.90822 0.02167 0.19172 0.11501 1.17434 0.81407 0.75190 0.51608 0.88894 0.90914 0.83647 0.17116 0.01039 0.15216 0.51473 0.29045 0.51517 0.29224 0.51453 0.28794 0.51468 0.28919 0.51056 0.26194 0.51235 0.27351 0.51489 0.29257 0.51495 0.29352 0.50709 0.24939 0.50554 0.24757 0.51491 0.28755 0.51497 0.28794 0.51408 0.26434 0.50405 0.22209 0.51512 0.27177 0.51557 0.26536 0.51508 0.27134 0.51161 0.22768 0.50728 0.21472 0.48529 0.18323 0.48844 0.20654 0.51397 0.22261 0.51161 0.22307 0.51775 0.24312 0.51806 0.24675 0.51350 0.22847 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.014047 -0.294701 -0.233680 -0.224297 -0.252077 -0.362891 -0.333569 -0.373757 -0.379746 -0.380589 -0.358848 -0.549898 -0.359488 -0.655251 0.372841 0.423799 0.252083 0.192123 0.180620 -0.709065 0.241278 -0.353875 -0.279849 -0.371814 -0.356525 -0.261770 -0.184569 -0.217100 -0.224666 0.194812 0.192584 0.197530 0.196123 0.227500 0.214138 0.192542 0.191531 0.243522 0.246891 0.197543 0.197091 0.221585 0.273863 0.213114 0.219072 0.213574 0.260717 0.277995 0.331473 0.305016 0.263427 0.265328 0.239135 0.235188 0.258033 0.00000 -14.07244 -14.05834 -10.04477 -10.01135 -9.99063 -9.98763 -9.97291 -9.96841 -9.96695 -9.93732 -9.92638 -9.92635 -9.92435 -9.92413 -9.92346 -9.92200 -9.91916 -9.91654 -9.89730 -9.89286 -9.88839 -9.88788 -9.88656 -9.87908 -9.18002 -7.00585 -6.99200 -6.99169 -1.00183 -0.99825 -0.96094 -0.90887 -0.89093 -0.81749 -0.79895 -0.78662 -0.76229 -0.73453 -0.72652 -0.71167 -0.70807 -0.69637 -0.67435 -0.66656 -0.64843 -0.62717 -0.60965 -0.59794 -0.57541 -0.57439 -0.56526 -0.54958 -0.53845 -0.52008 -0.51393 -0.50942 -0.49443 -0.49117 -0.46966 -0.45998 -0.44321 -0.44264 -0.43915 -0.43296 -0.42878 -0.41849 -0.41279 -0.40565 -0.40210 -0.39875 -0.39299 -0.38535 -0.37961 -0.37565 -0.37470 -0.36898 -0.36092 -0.35560 -0.35302 -0.35021 -0.34622 -0.33762 -0.33519 -0.33183 -0.32918 -0.32544 -0.32295 -0.30440 -0.30079 -0.29663 -0.28710 -0.28153 -0.28094 -0.27872 -0.27356 -0.26796 -0.26734 -0.26150 -0.24555 -0.24298 -0.23570 -0.22250 -0.21484 -0.20116 -0.19145 -0.06088 -0.05813 -0.05507 -0.04136 -0.03405 -0.01425 -0.00541 0.03039 0.04900 0.06419 0.06726 0.07812 0.08178 0.08655 0.08776 0.09082 0.09479 0.09990 0.11054 0.11433 0.11818 0.12119 0.12525 0.12894 0.13661 0.13684 0.13910 0.14243 0.14542 0.14806 0.15165 0.15412 0.15966 0.16027 0.16197 0.16885 0.17139 0.17827 0.17905 0.18330 0.19223 0.19576 0.19770 0.20319 0.20803 0.20824 0.21152 0.21511 0.21766 0.22582 0.23330 0.23664 0.24030 0.24201 0.24369 0.25327 0.25908 0.26181 0.26506 0.26782 0.27823 0.27882 0.28382 0.28526 0.29083 0.29171 0.29612 0.30461 0.30781 0.31029 0.31458 0.31830 0.32044 0.32241 0.33034 0.33816 0.34261 0.34542 0.34735 0.35162 0.35551 0.35739 0.35938 0.36303 0.36699 0.36867 0.37218 0.37545 0.38149 0.38508 0.39047 0.39469 0.40056 0.40105 0.40372 0.40975 0.41137 0.41677 0.42678 0.43205 0.43687 0.44043 0.44777 0.45639 0.46051 0.46388 0.47506 0.48364 0.48461 0.49127 0.49363 0.49763 0.50276 0.50707 0.51417 0.51597 0.52768 0.53221 0.55020 0.55598 0.56496 0.58090 0.59589 0.60383 0.60515 0.61083 0.62228 0.63123 0.63669 0.63894 0.64681 0.66183 0.67051 0.68249 0.68848 0.69693 0.71328 0.73608 0.73905 0.75026 0.76832 0.77596 0.78679 0.79886 0.81605 0.82070 0.83174 0.84344 0.85920 0.86781 0.87879 0.89172 0.89396 0.90217 0.90799 0.91800 0.92910 0.93630 0.94577 0.94808 0.96514 0.97329 0.97607 0.98078 0.98671 0.99088 1.00473 1.00926 1.01551 1.01726 1.03318 1.04316 1.05805 1.06904 1.08479 1.09365 1.09711 1.10412 1.11954 1.12182 1.13300 1.15190 1.15698 1.16405 1.16620 1.17429 1.18647 1.19127 1.20142 1.20797 1.22602 1.24176 1.25892 1.29342 1.30355 1.30663 1.33756 1.39111 1.40851 1.44573 1.47069 1.48305 1.52685 1.55586 1.66435 1.69955 1.76048 5.87807 5.90994 5.91328 8.81995 22.25527 22.29730 22.39580 22.42488 22.49807 22.51399 22.52418 22.56224 22.56765 22.56881 22.59703 22.60547 22.63576 22.63898 22.66116 22.66144 22.66748 22.67461 22.67633 22.68588 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97461 1.01028 1.08812 0.92846 1.80311 1.78329 1.80114 0.22727 0.22887 0.22794 0.92814 0.67512 0.89734 0.96580 0.59709 0.95350 1.13222 0.85948 0.93509 0.90332 1.17108 1.01918 1.26911 0.35942 0.22743 0.43616 1.13251 0.85921 0.97008 0.86393 1.27314 1.03140 1.07350 0.47059 0.23234 0.40734 1.13251 0.85922 0.96882 0.86777 1.26148 1.02139 1.10137 0.45405 0.24162 0.40940 1.15910 0.83112 0.80902 0.73329 0.94566 0.99009 1.16571 0.08315 0.14281 0.39345 1.15918 0.83108 0.83390 0.71381 0.90478 1.01215 1.17592 0.11440 0.13831 0.43338 1.15910 0.83116 0.82369 0.73075 0.89116 1.00649 1.20988 0.10129 0.14785 0.46137 1.17431 0.81422 0.72365 0.61948 0.85862 0.89905 0.89517 0.04533 0.17167 0.16288 1.17431 0.81422 0.72384 0.61948 0.85825 0.89916 0.89474 0.04550 0.17265 0.17076 1.17429 0.81425 0.72448 0.62014 0.84253 0.91809 0.89576 0.03822 0.17539 0.16922 1.17432 0.81424 0.72498 0.61160 0.85826 0.89678 0.89441 0.04111 0.17023 0.16596 1.17425 0.81417 0.72388 0.66171 0.85895 0.90640 0.91644 0.08630 0.17644 0.20266 1.17431 0.81428 0.72453 0.60708 0.85260 0.89945 0.89695 0.04481 0.17279 0.16916 1.17426 0.81411 0.72591 0.74104 0.98524 0.77164 0.90127 0.35045 0.06265 0.13153 1.17433 0.81396 0.75306 0.33911 0.88430 0.87882 0.84828 -0.07755 0.02333 -0.00537 1.17432 0.81403 0.75791 0.30839 0.81736 0.91484 0.85744 -0.08563 -0.09917 0.14916 1.17453 0.81407 0.78887 0.24632 0.88527 0.84313 0.75585 0.05232 0.02222 0.15728 1.17444 0.81384 0.77187 0.33740 0.81637 0.81098 0.90578 0.06397 0.07591 0.02715 1.17442 0.81390 0.76983 0.32431 0.95802 0.74389 0.83577 -0.00260 0.03702 0.15653 1.17426 0.81436 0.72495 0.68440 0.88010 0.90975 0.90895 0.16156 0.21957 0.21775 1.17441 0.81443 0.78816 0.12935 0.84577 0.86197 0.80895 0.10461 0.04627 0.15488 1.17439 0.81404 0.75232 0.56503 0.89013 0.85988 0.86524 0.17090 0.09900 0.19225 1.17435 0.81398 0.75343 0.54649 0.93595 0.89937 0.79233 0.05273 0.07709 0.21551 1.17435 0.81407 0.75168 0.55239 0.90917 0.86197 0.85461 0.17374 0.09323 0.17409 1.17434 0.81408 0.75056 0.55817 0.91339 0.91082 0.80494 0.13584 0.05829 0.23249 1.17439 0.81416 0.75365 0.53671 0.88874 0.87318 0.84888 0.10904 0.17048 0.09322 1.17447 0.81397 0.74478 0.67768 0.94582 0.75728 0.84007 -0.01335 -0.02954 0.21992 1.17442 0.81416 0.75677 0.53592 0.87239 0.86475 0.86429 0.02508 0.13907 0.16612 1.17437 0.81411 0.75264 0.53069 0.92857 0.90050 0.79108 0.10269 0.04313 0.19459 0.51327 0.29709 0.51384 0.29516 0.51327 0.29323 0.51345 0.29527 0.51066 0.25307 0.51334 0.28294 0.51346 0.29829 0.51346 0.29882 0.51264 0.27434 0.50709 0.26002 0.51408 0.28994 0.51413 0.29061 0.51200 0.21654 0.50983 0.21334 0.51091 0.27939 0.51134 0.27266 0.51092 0.27918 0.51275 0.24000 0.50400 0.19352 0.47492 0.17394 0.47385 0.15101 0.51095 0.22724 0.51026 0.22540 0.51455 0.24568 0.51490 0.24825 0.51107 0.22859 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.057933 -0.312499 -0.314041 -0.317622 -0.253402 -0.316920 -0.362731 -0.364379 -0.372904 -0.372377 -0.351880 -0.521203 -0.355954 -0.658103 0.367728 0.391333 0.260140 0.202285 0.188902 -0.695665 0.271214 -0.383186 -0.261233 -0.359298 -0.352922 -0.262467 -0.131101 -0.212957 -0.232366 0.189645 0.191001 0.193497 0.191277 0.236273 0.203713 0.188251 0.187721 0.213015 0.232886 0.195984 0.195264 0.271457 0.276834 0.209705 0.216002 0.209909 0.247247 0.302482 0.351137 0.375143 0.261809 0.264339 0.239766 0.236843 0.260340 0.00000 4.64971641e-01 1.07749520e+00 1.31093460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1818 2.7387 0.3332 3.0014 -165.6565 -189.8624 -175.8196 -17.2573 -3.2747 1.0788 11.4563 -12.7496 1.2933 -17.2573 -3.2747 1.0788 -53.7351 213.3827 56.0233 41.9076 51.9450 54.3755 -2.6147 64.5746 50.8652 -0.2305 -27298.9469 -5315.5769 -922.9474 -952.3712 -828.9410 -1315.0455 -577.0229 -585.3754 -642.2374 -5723.6471 -4823.0218 -988.6058 -198.3294 -328.6090 -438.1808 0 -1702.2285315 6.087E-9 3.064E-6 8.5175118,-9.4790208,0.961509,-12.8303737,-2.4346262,0.8020683 C01 [X(C22H26Cl1N3O3)] 0.4649716 1.0774952 0.1310935 @ -0.000000939 0.000004698 0.000008755 0.000001166 0.000004413 0.000004488 0.000001942 -0.000001252 -0.000001132 0.000004672 -0.000001925 0.000003485 0.000000107 -0.000001766 -0.000000877 0.000003292 0.000008332 -0.000001856 0.000001020 -0.000008243 0.000015781 0.000000758 -0.000000627 -0.000001025 -0.000000204 -0.000001496 -0.000002566 -0.000001804 0.000000008 -0.000001729 0.000000009 -0.000000943 -0.000002515 -0.000000208 0.000000362 0.000002990 -0.000000028 -0.000001937 -0.000003911 -0.000002154 0.000001975 0.000002947 -0.000001085 0.000000313 0.000001033 0.000004477 0.000001456 -0.000000967 0.000001700 -0.000005464 -0.000007436 0.000000589 0.000000776 -0.000002097 -0.000000804 0.000000416 0.000000649 0.000000182 -0.000001518 -0.000003710 -0.000008916 0.000005073 0.000006634 -0.000000208 0.000001897 -0.000003963 -0.000003034 -0.000000124 0.000005385 -0.000000604 0.000002340 -0.000000207 -0.000000870 0.000003268 0.000004609 0.000001666 0.000001623 -0.000001864 -0.000002974 -0.000007864 0.000003743 0.000001471 0.000003366 -0.000001063 -0.000000493 0.000001385 0.000006074 0.000000791 0.000000585 -0.000001345 -0.000000111 -0.000000633 -0.000000728 -0.000000126 -0.000000966 -0.000003547 -0.000000328 -0.000002533 -0.000002309 0.000000398 -0.000000530 -0.000002422 -0.000000515 -0.000001785 -0.000000768 0.000000566 0.000000005 -0.000002739 -0.000000063 -0.000001552 -0.000001671 -0.000000555 0.000000861 0.000001457 0.000002037 0.000001202 0.000000556 -0.000000054 -0.000001791 -0.000004733 -0.000000686 -0.000003075 -0.000003643 -0.000003701 -0.000000171 -0.000001052 -0.000000513 -0.000001209 0.000000873 -0.000000301 -0.000002448 -0.000003070 0.000000251 -0.000002288 -0.000004815 0.000000415 -0.000000678 -0.000003675 -0.000001200 -0.000000335 -0.000000361 -0.000001738 -0.000000220 0.000005290 0.000000409 0.000000412 -0.000002232 0.000002847 -0.000002616 -0.000003641 0.000001396 0.000003256 0.000000479 0.000000163 0.000001757 0.000003858 0.000001649 0.000001577 -0.000003635 0.000001390 0.000003482 -0.000001979 -0.000001150 0.000001152 0.000006192 389.70669999999967 AuxInfo=1/0/N:20,13,11,9,8,10,26,28,22,24,12,29,25,23,14,15,27,16,18,19,17,21,1,6,7,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:55ClOO1O1NNNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s5;s14;s5;s3s6s12;s2s15;s2s16;s13;s4s5s7;s15;s16;s18;s19;s22;s1s23;s24s26;s25s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s20;s22;s23;s6;s7;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000217606 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H26ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.70669999999967 0 1 AuxInfo=1/0/N:20,13,11,9,8,10,26,28,22,24,12,29,25,23,14,15,27,16,18,19,17,21,1,6,7,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:55ClOO1O1NNNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s5;s14;s5;s3s6s12;s2s15;s2s16;s13;s4s5s7;s15;s16;s18;s19;s22;s1s23;s24s26;s25s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s20;s22;s23;s6;s7;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18918.inp" -scrdir="/scratch/" chk=000217606-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 000217606 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000046 0.076655 0.023285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2687.3047930613 350 812 350 110 110 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 55 55 55 1.00e+00 60 F C22H26ClN3O3 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 0 389.70669999999967 AuxInfo=1/0/N:20,13,11,9,8,10,26,28,22,24,12,29,25,23,14,15,27,16,18,19,17,21,1,6,7,5,3,4,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1,28.1/rA:55ClOO1O1NNNCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s5;s14;s5;s3s6s12;s2s15;s2s16;s13;s4s5s7;s15;s16;s18;s19;s22;s1s23;s24s26;s25s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s20;s20;s20;s22;s23;s6;s7;s24;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2353784 0.0481756 0.0408096 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= 26565 NPrTT= 134072 LenC2= 18387 LenP2D= 55129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.11D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 311 311 311 311 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1701.60928781182 -1701.32817925633 0.281108555499 -1702.01614750344 -0.687968247115 -1702.08858157087 -0.072434067429 -1702.21161764359 -0.123036072716 -1702.22669550914 -0.015077865557 -1702.22831007389 -0.001614564744 -1702.22849430913 -0.000184235245 -1702.22852720155 -0.000032892422 -1702.22847851402 0.000048687529 -1702.22848410914 -0.000005595113 -1702.22847879814 0.000005311002 -1702.22848826248 -0.000009464348 -1702.22848849941 -0.000000236924 -1702.22848850497 -0.000000005562 -1702.22848850522 -0.000000000246 -1702.22848850521 0.000000000009 -1702.22848850531 -0.000000000096 -1702.22848851 18 1.694816300283e+03 -9.360848540442e+03 3.276498958593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390940 IEndB= 390940 NGot= 402653184 MDV= 402401735 LenX= 402401735 LenY= 402278794 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652280 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= 570000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 5.92D+02 7.61D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 2.22D+02 2.76D+00. 165 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 1.01D+00 1.28D-01. 165 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 1.02D-03 2.66D-03. 107 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 1.67D-07 2.48D-05. 18 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 1.87D-11 3.60D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 5.87D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.43D-15 Solved reduced A of dimension 788 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.521 -44.450 329.617 -18.164 -8.285 170.727 581.903 -87.925 626.670 -56.862 -15.361 306.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10658.700S Wed Dec 6 08:19:54 2017 -100.70102 -18.82251 -18.74757 -18.74361 -14.07527 -14.07243 -14.05834 -10.04477 -10.01134 -9.99063 -9.98764 -9.97291 -9.96841 -9.96695 -9.93733 -9.92638 -9.92635 -9.92437 -9.92413 -9.92345 -9.92201 -9.91917 -9.91654 -9.89730 -9.89286 -9.88839 -9.88788 -9.88656 -9.87908 -9.18003 -7.00586 -6.99200 -6.99170 -1.00183 -0.99825 -0.96093 -0.90886 -0.89094 -0.81749 -0.79896 -0.78661 -0.76229 -0.73453 -0.72652 -0.71167 -0.70807 -0.69637 -0.67435 -0.66656 -0.64843 -0.62717 -0.60965 -0.59794 -0.57542 -0.57439 -0.56526 -0.54958 -0.53845 -0.52009 -0.51393 -0.50942 -0.49443 -0.49118 -0.46967 -0.45998 -0.44321 -0.44264 -0.43915 -0.43296 -0.42878 -0.41849 -0.41279 -0.40566 -0.40210 -0.39875 -0.39299 -0.38535 -0.37962 -0.37565 -0.37470 -0.36898 -0.36092 -0.35560 -0.35302 -0.35021 -0.34622 -0.33762 -0.33519 -0.33183 -0.32919 -0.32545 -0.32295 -0.30441 -0.30079 -0.29663 -0.28710 -0.28153 -0.28094 -0.27872 -0.27356 -0.26796 -0.26734 -0.26150 -0.24556 -0.24298 -0.23570 -0.22250 -0.21484 -0.20116 -0.19145 -0.06089 -0.05813 -0.05507 -0.04136 -0.03405 -0.01424 -0.00541 0.03038 0.04900 0.06418 0.06726 0.07812 0.08178 0.08655 0.08775 0.09082 0.09480 0.09990 0.11054 0.11433 0.11819 0.12119 0.12524 0.12893 0.13661 0.13685 0.13910 0.14243 0.14543 0.14807 0.15165 0.15412 0.15965 0.16026 0.16196 0.16884 0.17139 0.17827 0.17905 0.18330 0.19222 0.19576 0.19767 0.20319 0.20803 0.20823 0.21151 0.21512 0.21765 0.22583 0.23330 0.23662 0.24031 0.24199 0.24364 0.25328 0.25908 0.26180 0.26506 0.26782 0.27823 0.27882 0.28382 0.28522 0.29083 0.29173 0.29613 0.30460 0.30780 0.31028 0.31460 0.31830 0.32045 0.32241 0.33033 0.33815 0.34262 0.34544 0.34736 0.35162 0.35551 0.35740 0.35938 0.36303 0.36697 0.36866 0.37217 0.37545 0.38151 0.38507 0.39047 0.39468 0.40057 0.40104 0.40371 0.40974 0.41138 0.41676 0.42678 0.43207 0.43688 0.44043 0.44777 0.45637 0.46050 0.46387 0.47506 0.48364 0.48460 0.49125 0.49363 0.49762 0.50272 0.50704 0.51418 0.51597 0.52768 0.53222 0.55021 0.55599 0.56497 0.58089 0.59590 0.60384 0.60518 0.61083 0.62229 0.63120 0.63669 0.63895 0.64681 0.66180 0.67049 0.68247 0.68848 0.69693 0.71329 0.73611 0.73905 0.75022 0.76827 0.77595 0.78681 0.79884 0.81604 0.82071 0.83175 0.84344 0.85921 0.86781 0.87876 0.89171 0.89396 0.90215 0.90799 0.91800 0.92910 0.93631 0.94577 0.94807 0.96514 0.97329 0.97607 0.98076 0.98670 0.99088 1.00473 1.00925 1.01551 1.01726 1.03318 1.04316 1.05805 1.06904 1.08479 1.09362 1.09710 1.10410 1.11953 1.12179 1.13299 1.15190 1.15698 1.16405 1.16620 1.17427 1.18647 1.19127 1.20142 1.20795 1.22603 1.24176 1.25891 1.29342 1.30356 1.30664 1.33757 1.39113 1.40847 1.44572 1.47071 1.48306 1.52684 1.55580 1.66434 1.69956 1.76045 5.87804 5.90992 5.91328 8.81993 22.25527 22.29730 22.39579 22.42489 22.49806 22.51399 22.52417 22.56224 22.56764 22.56880 22.59703 22.60547 22.63576 22.63898 22.66116 22.66143 22.66747 22.67461 22.67632 22.68588 22.76354 22.76811 31.42496 31.49305 31.52510 41.53640 41.54604 41.55414 217.72320 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.057949 -0.312479 -0.314093 -0.317585 -0.253256 -0.316942 -0.362659 -0.364364 -0.372887 -0.372268 -0.351810 -0.521246 -0.355996 -0.658125 0.367827 0.391164 0.260250 0.202180 0.188954 -0.695596 0.271059 -0.383212 -0.261113 -0.359300 -0.352864 -0.262529 -0.131119 -0.212897 -0.232391 0.189631 0.190989 0.193483 0.191261 0.236230 0.203687 0.188227 0.187699 0.213013 0.232886 0.195988 0.195262 0.271446 0.276785 0.209685 0.215991 0.209893 0.247258 0.302433 0.351133 0.375117 0.261824 0.264347 0.239802 0.236816 0.260359 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 27 28 29 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.057949 -0.312479 -0.314093 -0.317585 -0.253256 0.034191 0.012458 0.016256 0.011858 0.067649 0.024116 -0.075348 0.035254 -0.109894 0.367827 0.391164 0.260250 0.202180 0.188954 -0.060026 0.271059 -0.135954 0.041320 -0.097476 -0.088517 -0.022727 -0.131119 0.023919 0.027968 0.00000 -5.73316071e-01 1.01917436e+00 1.64638549e-01 3.88521233e+02 -4.44500651e+01 3.29616620e+02 -1.81644824e+01 -8.28459930e+00 1.70726523e+02 -4.7805 -2.4903 -0.0018 -0.0013 -0.0005 3.8576 5.6021 16.6107 25.9927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8669 16.5477 25.9440 28.8708 33.4088 42.2911 53.3937 56.6115 83.5079 84.9959 89.8470 93.2690 104.5067 123.3659 127.6953 136.6324 148.8556 155.5554 168.7967 226.7753 228.7194 233.6489 245.2990 260.7595 291.7850 295.0443 301.8409 319.8172 323.4808 342.9049 360.8131 409.2905 416.6501 429.7893 441.8105 451.4559 469.1587 472.1650 516.8125 538.2187 550.0008 556.5366 569.2395 603.1409 615.3752 632.7367 637.6450 670.9718 689.1877 697.4113 708.4231 720.6130 721.5391 731.6847 748.3073 762.5685 767.3915 787.1477 811.0024 823.3743 827.0811 865.3090 868.7700 881.6457 889.4783 906.6889 914.4542 942.8214 945.9626 974.1894 985.6402 990.8531 998.4021 999.7559 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