Gaussian 09 GINC-KIMIK2022 CBGUSER 000183499 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.2442999999998 0 1 AuxInfo=1/0/N:12,13,9,10,26,24,25,19,17,22,23,20,7,5,16,14,8,6,15,21,18,4,11,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.3,20.3,21.3,23.3,24.1/rA:56OO1OCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s2s4;s8;s8;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24846.inp" -scrdir="/scratch/" chk=000183499.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 000183499 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 16 16 16 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 11 14 11 18 21 5 6 11 27 7 28 29 9 10 30 8 31 32 12 13 33 34 35 36 37 38 39 40 41 42 43 44 45 15 46 47 16 17 18 48 19 49 20 20 50 51 22 23 24 52 25 53 26 54 26 55 56 1.3855 1.4554 1.2077 1.3946 1.3967 1.5416 1.5527 1.5163 1.1219 1.5327 1.1096 1.1096 1.5331 1.5323 1.1198 1.5444 1.1071 1.1087 1.5355 1.5327 1.1183 1.0953 1.0969 1.096 1.0957 1.0973 1.0958 1.0958 1.0951 1.0945 1.0962 1.0946 1.0965 1.5054 1.1074 1.1094 1.4002 1.4024 1.3972 1.0907 1.4 1.0877 1.4034 1.395 1.0906 1.0874 1.3988 1.4032 1.3979 1.0874 1.395 1.0878 1.3988 1.0901 1.401 1.09 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 18 5 5 5 6 6 11 4 4 4 7 7 28 4 4 4 9 9 10 5 5 5 8 8 31 7 7 7 12 12 13 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 8 8 8 40 40 41 8 8 8 43 43 44 1 1 1 15 15 46 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 6 11 27 11 27 27 7 28 29 28 29 29 9 10 30 10 30 30 8 31 32 31 32 32 12 13 33 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 4 4 40 41 42 41 42 42 43 44 45 44 45 45 15 46 47 46 47 47 16 17 17 18 48 48 19 49 49 16 20 20 20 50 50 19 51 51 22 23 23 24 52 52 25 53 53 26 54 54 26 55 55 25 56 56 117.7125 119.9266 112.3836 107.9557 109.2488 111.6647 108.5827 106.8374 111.9424 109.218 109.8184 109.734 110.313 105.6145 110.5296 110.4788 108.004 110.2234 108.5184 109.0218 112.1464 109.6074 110.4008 109.6315 109.5966 105.2259 109.88 111.3052 108.6706 110.2795 108.1558 108.4684 112.1593 111.5015 111.0905 107.7543 107.1564 106.9155 111.8855 111.6208 111.0372 107.4223 107.2677 107.3669 121.0902 110.4133 128.4964 111.5439 111.2022 111.648 107.1957 107.5384 107.4832 111.7329 111.4965 111.9149 107.1981 106.8548 107.3596 109.1222 102.7366 109.6753 111.7542 112.7908 110.2756 119.9402 119.6216 120.4306 118.1618 120.041 121.7853 120.0139 120.3448 119.6381 123.5207 113.6832 122.6386 120.7816 119.6672 119.5511 117.9722 120.0673 121.9589 123.4757 113.6528 122.6968 117.9636 121.0149 121.0174 118.0463 120.0261 121.9262 120.5872 119.4789 119.9334 120.4831 119.6185 119.8982 120.2215 119.9408 119.8374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 21 21 18 18 6 6 6 11 11 11 27 27 27 5 5 5 11 11 11 27 27 27 5 5 6 6 27 27 4 4 4 28 28 28 29 29 29 4 4 4 10 10 10 30 30 30 4 4 4 9 9 9 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 13 13 13 33 33 33 7 7 7 12 12 12 33 33 33 1 1 46 46 47 47 14 14 17 17 14 14 16 16 15 15 48 48 15 15 49 49 3 3 16 16 17 17 50 50 3 3 23 23 3 3 22 22 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 55 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 14 14 14 18 18 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 4 15 46 47 16 20 22 23 7 28 29 7 28 29 7 28 29 9 10 30 9 10 30 9 10 30 1 2 1 2 1 2 8 31 32 8 31 32 8 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 13 33 12 13 33 12 13 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 17 16 17 16 17 18 48 18 48 19 49 19 49 3 20 3 20 20 50 20 50 19 51 19 51 18 51 18 51 24 52 24 52 25 53 25 53 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 56 7.1745 -172.7388 101.874 -139.4056 -22.1393 33.1424 -151.3193 36.7298 -147.9649 -166.0468 -44.3154 71.0647 70.3692 -167.8993 -52.5192 -45.4592 76.2723 -168.3476 -173.4701 64.2619 -54.8949 -51.981 -174.2489 66.5943 65.559 -56.7089 -175.8658 78.324 -101.5811 -45.6943 134.4006 -164.2797 15.8152 -176.2767 61.7148 -53.7486 62.2887 -59.7198 -175.1832 -53.6691 -175.6776 68.8589 -55.7566 65.1953 -175.6538 66.6609 -172.3871 -53.2363 -174.0182 -53.0662 66.0846 64.0304 -56.3873 -176.1525 -58.417 -178.8347 61.4001 -177.4314 62.1509 -57.6143 -163.0506 74.4956 -44.8902 -41.0558 -163.5096 77.1046 73.9664 -48.4873 -167.8731 -59.871 -179.4792 60.4774 63.1881 -56.4201 -176.4634 -178.3495 62.0423 -58.0011 60.4105 -179.6498 -59.3786 -61.8127 58.1271 178.3983 179.9166 -60.1437 60.1275 24.232 -156.7659 -88.6971 90.3049 146.387 -34.6109 179.3137 -1.9208 0.3198 179.0853 -179.2772 1.3818 -0.2802 -179.6211 174.7996 -0.3474 -3.9432 -179.0902 0.255 -179.7503 179.6006 -0.4046 -175.2613 4.2895 0.3217 179.8725 -0.2688 -179.8106 179.7364 0.1946 175.0369 -4.2328 0.148 -179.1217 -175.205 4.3559 0.1417 179.7026 -0.1542 -179.9113 179.1154 -0.6417 -0.4286 179.7587 -179.9807 0.2066 -0.1281 -179.9346 179.6279 -0.1786 0.4286 -179.7647 -179.7591 0.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 20604 LenP2D= 62505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.02D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00186 0.00224 0.00246 0.00279 0.00304 0.00318 0.00329 0.00343 0.00465 0.00545 0.00776 0.01489 0.01843 0.02023 0.02064 0.02071 0.02075 0.02088 0.02089 0.02099 0.02106 0.02110 0.02113 0.02119 0.02122 0.02126 0.02138 0.02195 0.02247 0.02722 0.03070 0.03397 0.03498 0.03525 0.03576 0.04126 0.04554 0.04691 0.04749 0.04819 0.04872 0.04922 0.05132 0.05319 0.05410 0.05422 0.05435 0.05471 0.05530 0.05532 0.05606 0.05623 0.06143 0.06677 0.07087 0.08324 0.08628 0.11719 0.12066 0.12415 0.14089 0.14480 0.15583 0.15708 0.15888 0.15958 0.15978 0.15996 0.15999 0.16000 0.16001 0.16001 0.16004 0.16007 0.16008 0.16011 0.16014 0.16024 0.16042 0.16053 0.16083 0.16193 0.16479 0.16789 0.17107 0.17187 0.17749 0.20851 0.21854 0.21995 0.22011 0.22349 0.22843 0.22990 0.23363 0.23520 0.23673 0.23930 0.24760 0.24983 0.25932 0.26842 0.27425 0.28254 0.28519 0.28960 0.29069 0.29231 0.29295 0.29634 0.30417 0.31028 0.31452 0.31558 0.31738 0.32083 0.32561 0.32731 0.32797 0.32852 0.32874 0.32984 0.33374 0.34049 0.34130 0.34143 0.34158 0.34160 0.34202 0.34226 0.34250 0.34291 0.34372 0.34412 0.34599 0.34753 0.34808 0.34831 0.34911 0.35051 0.35083 0.35097 0.35119 0.35360 0.38219 0.41473 0.41615 0.41857 0.42289 0.44982 0.45261 0.45579 0.45744 0.45843 0.45908 0.46185 0.46340 0.47882 0.48200 0.50188 0.88130 RFO step: Lambda=-5.36540497D-08. 1 2 3 0.00159058 0.00000250 0.00000000 0.00000064 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 2.65391 2.84695 2.36788 2.67810 2.68206 2.94400 2.96180 2.88548 2.09506 2.92164 2.09220 2.09003 2.92502 2.92409 2.09533 2.93401 2.09818 2.09666 2.92450 2.92636 2.10164 2.09169 2.08809 2.08919 2.09287 2.08616 2.08973 2.09298 2.09019 2.09075 2.09291 2.09041 2.08824 2.86131 2.08121 2.08482 2.67756 2.68026 2.66900 2.07012 2.67110 2.06877 2.66942 2.66732 2.06959 2.06749 2.67347 2.66822 2.66981 2.06842 2.66842 2.06752 2.67347 2.07059 2.67399 2.07021 2.06932 2.03111 2.11673 1.97700 1.91189 1.90564 1.93253 1.89286 1.83850 1.97940 1.89150 1.88994 1.90061 1.92442 1.87492 1.93844 1.94406 1.86988 1.92113 1.89174 1.89669 1.99787 1.90073 1.91713 1.89850 1.88922 1.85501 1.92058 1.95718 1.88356 1.92580 1.88771 1.88692 1.93562 1.95179 1.92933 1.87976 1.88362 1.88116 1.93483 1.96102 1.92299 1.88614 1.87843 1.87753 2.14067 1.93420 2.20827 1.92642 1.94249 1.94401 1.88154 1.88157 1.88542 1.92791 1.93398 1.95558 1.88210 1.88295 1.87869 1.93160 1.79451 1.88932 1.95910 1.94825 1.93419 2.08961 2.10272 2.09053 2.08710 2.09646 2.09936 2.09299 2.08262 2.10723 2.14744 2.02122 2.11177 2.10479 2.09304 2.08535 2.07917 2.07713 2.12687 2.14243 2.02351 2.11407 2.07595 2.10149 2.10565 2.08140 2.07702 2.12475 2.10599 2.08173 2.09541 2.10212 2.08500 2.09606 2.08677 2.09782 2.09858 0.08700 -3.04626 1.52686 -2.66093 -0.61341 0.60351 -2.61725 0.66589 -2.56035 3.09816 -1.07240 0.95632 0.93119 3.04381 -1.21065 -1.07382 1.03880 3.06752 -3.09174 1.04328 -1.02880 -0.93606 -3.08422 1.12688 1.07305 -1.07512 3.13599 1.09184 -2.04102 -1.10089 2.04944 3.13945 0.00659 3.04948 0.92051 -1.10441 0.94200 -1.18698 3.07128 -1.11103 3.04318 1.01825 -1.06132 1.03727 3.13333 1.09998 -3.08462 -0.98856 -3.11098 -1.01240 1.08366 1.00519 -1.10729 3.08265 -1.15284 3.01787 0.92462 3.06116 0.94868 -1.14457 -3.04393 1.08866 -0.98769 -0.91374 -3.06433 1.14250 1.09481 -1.05579 -3.13214 -1.08508 3.10963 1.00443 1.08377 -1.00471 -3.10991 -3.13874 1.05597 -1.04924 1.01289 3.09754 -1.08700 -1.13476 0.94989 3.04854 3.08726 -1.11127 0.98737 1.43783 -1.67652 -0.55602 2.61282 -2.73979 0.42905 -3.11162 0.00554 0.00292 3.12008 3.10706 -0.00611 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0.00007 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00033 -0.00040 -0.00047 -0.00049 0.00284 0.00281 -0.00204 -0.00192 0.00008 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00007 0.00002 0.00003 0.00078 0.00082 0.00082 0.00061 0.00065 0.00065 0.00078 0.00082 0.00081 0.00048 0.00078 0.00058 0.00088 0.00044 0.00074 0.00070 0.00060 0.00062 0.00062 0.00053 0.00055 0.00069 0.00059 0.00061 0.00035 0.00037 0.00032 0.00024 0.00026 0.00022 0.00022 0.00024 0.00019 0.00028 0.00034 0.00029 0.00025 0.00031 0.00026 0.00032 0.00039 0.00034 -0.00015 -0.00005 -0.00013 -0.00014 -0.00003 -0.00012 -0.00015 -0.00005 -0.00013 0.00090 0.00093 0.00092 0.00084 0.00088 0.00087 0.00082 0.00085 0.00084 0.00041 0.00047 0.00043 0.00049 0.00055 0.00051 0.00053 0.00060 0.00055 -0.00177 -0.00197 -0.00190 -0.00210 -0.00167 -0.00187 -0.00006 -0.00018 0.00014 0.00003 0.00016 0.00025 -0.00004 0.00005 -0.00014 -0.00011 -0.00003 0.00000 -0.00009 0.00005 -0.00018 -0.00005 0.00003 0.00019 -0.00002 0.00015 0.00012 -0.00005 -0.00002 -0.00018 0.00007 -0.00002 -0.00005 -0.00015 -0.00009 -0.00004 0.00003 0.00008 0.00006 -0.00001 0.00016 0.00009 0.00000 0.00001 -0.00005 -0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00002 2.65404 2.84687 2.36787 2.67822 2.68213 2.94405 2.96168 2.88536 2.09505 2.92167 2.09220 2.09003 2.92502 2.92412 2.09535 2.93394 2.09820 2.09666 2.92454 2.92637 2.10164 2.09167 2.08807 2.08918 2.09286 2.08614 2.08972 2.09298 2.09018 2.09073 2.09291 2.09039 2.08822 2.86133 2.08126 2.08480 2.67756 2.68028 2.66898 2.07011 2.67110 2.06877 2.66939 2.66734 2.06959 2.06748 2.67346 2.66820 2.66979 2.06841 2.66846 2.06752 2.67349 2.07059 2.67396 2.07022 2.06932 2.03105 2.11641 1.97692 1.91170 1.90567 1.93273 1.89289 1.83853 1.97942 1.89161 1.88989 1.90050 1.92447 1.87490 1.93854 1.94393 1.86997 1.92111 1.89168 1.89671 1.99783 1.90069 1.91719 1.89862 1.88914 1.85498 1.92055 1.95719 1.88364 1.92573 1.88770 1.88694 1.93566 1.95168 1.92930 1.87982 1.88364 1.88120 1.93472 1.96103 1.92305 1.88613 1.87847 1.87753 2.14062 1.93421 2.20832 1.92642 1.94247 1.94407 1.88152 1.88156 1.88541 1.92797 1.93394 1.95555 1.88214 1.88292 1.87869 1.93179 1.79460 1.88930 1.95892 1.94823 1.93413 2.08964 2.10274 2.09048 2.08709 2.09648 2.09935 2.09303 2.08263 2.10717 2.14725 2.02135 2.11183 2.10478 2.09305 2.08536 2.07913 2.07720 2.12685 2.14240 2.02354 2.11408 2.07595 2.10147 2.10567 2.08139 2.07705 2.12474 2.10601 2.08172 2.09541 2.10213 2.08497 2.09609 2.08676 2.09782 2.09859 0.08705 -3.04593 1.52647 -2.66139 -0.61390 0.60635 -2.61444 0.66385 -2.56227 3.09824 -1.07237 0.95635 0.93122 3.04379 -1.21067 -1.07375 1.03883 3.06755 -3.09096 1.04410 -1.02798 -0.93544 -3.08357 1.12753 1.07383 -1.07430 3.13680 1.09232 -2.04024 -1.10031 2.05032 3.13989 0.00733 3.05018 0.92111 -1.10379 0.94262 -1.18645 3.07183 -1.11034 3.04377 1.01887 -1.06097 1.03764 3.13365 1.10022 -3.08435 -0.98834 -3.11077 -1.01216 1.08386 1.00547 -1.10695 3.08294 -1.15259 3.01818 0.92488 3.06148 0.94907 -1.14423 -3.04408 1.08862 -0.98783 -0.91388 -3.06436 1.14238 1.09465 -1.05583 -3.13227 -1.08418 3.11056 1.00534 1.08461 -1.00383 -3.10905 -3.13792 1.05682 -1.04840 1.01329 3.09801 -1.08657 -1.13428 0.95044 3.04904 3.08779 -1.11068 0.98793 1.43605 -1.67850 -0.55792 2.61072 -2.74146 0.42718 -3.11168 0.00536 0.00306 3.12010 3.10722 -0.00586 -0.00731 -3.12039 3.06079 0.00238 -0.05621 -3.11462 0.00620 -3.13632 3.11887 -0.02365 -3.06766 0.07142 -0.00353 3.13555 -0.00079 -3.13979 -3.14146 0.00272 3.06386 -0.06302 0.01107 -3.11580 -3.06567 0.07249 -0.00712 3.13104 -0.00553 -3.13678 3.12131 -0.00994 -0.00247 -3.14143 -3.14053 0.00369 -0.00381 -3.13980 3.12736 -0.00863 0.00787 -3.13933 -3.13637 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.006920 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 11 14 11 18 21 5 6 11 27 7 28 29 9 10 30 8 31 32 12 13 33 34 35 36 37 38 39 40 41 42 43 44 45 15 46 47 16 17 18 48 19 49 20 20 50 51 22 23 24 52 25 53 26 54 26 55 56 1.4044 1.5065 1.253 1.4172 1.4193 1.5579 1.5673 1.5269 1.1087 1.5461 1.1071 1.106 1.5479 1.5474 1.1088 1.5526 1.1103 1.1095 1.5476 1.5486 1.1121 1.1069 1.105 1.1056 1.1075 1.1039 1.1058 1.1076 1.1061 1.1064 1.1075 1.1062 1.105 1.5141 1.1013 1.1032 1.4169 1.4183 1.4124 1.0955 1.4135 1.0947 1.4126 1.4115 1.0952 1.0941 1.4147 1.412 1.4128 1.0946 1.4121 1.0941 1.4147 1.0957 1.415 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 18 5 5 5 6 6 11 4 4 4 7 7 28 4 4 4 9 9 10 5 5 5 8 8 31 7 7 7 12 12 13 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 8 8 8 40 40 41 8 8 8 43 43 44 1 1 1 15 15 46 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 6 11 27 11 27 27 7 28 29 28 29 29 9 10 30 10 30 30 8 31 32 31 32 32 12 13 33 13 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 4 4 40 41 42 41 42 42 43 44 45 44 45 45 15 46 47 46 47 47 16 17 17 18 48 48 19 49 49 16 20 20 20 50 50 19 51 51 22 23 23 24 52 52 25 53 53 26 54 54 26 55 55 25 56 56 116.3742 121.2799 113.2737 109.5433 109.1849 110.7261 108.4531 105.3381 113.4115 108.3748 108.2855 108.897 110.2614 107.425 111.0644 111.3864 107.1363 110.0727 108.3888 108.6723 114.4697 108.9039 109.8434 108.7763 108.2442 106.284 110.041 112.1379 107.9199 110.3404 108.1579 108.1126 110.9031 111.8295 110.5423 107.7025 107.9236 107.7826 110.8575 112.358 110.1789 108.0676 107.6264 107.5746 122.6516 110.8217 126.5248 110.3758 111.2966 111.3837 107.8043 107.806 108.0266 110.4611 110.8088 112.0467 107.8364 107.8851 107.6407 110.6723 102.8176 108.2499 112.2484 111.6262 110.821 119.726 120.4772 119.7785 119.582 120.1184 120.2846 119.9192 119.3253 120.7351 123.0393 115.8072 120.9953 120.5957 119.9226 119.4817 119.1279 119.011 121.8608 122.7524 115.9388 121.1274 118.9433 120.4063 120.6449 119.2555 119.0047 121.7394 120.6646 119.2745 120.0583 120.4426 119.4617 120.0956 119.5631 120.1961 120.24 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 11 11 11 21 21 18 18 6 6 6 11 11 11 27 27 27 5 5 5 11 11 11 27 27 27 5 5 6 6 27 27 4 4 4 28 28 28 29 29 29 4 4 4 10 10 10 30 30 30 4 4 4 9 9 9 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 13 13 13 33 33 33 7 7 7 12 12 12 33 33 33 1 1 46 46 47 47 14 14 17 17 14 14 16 16 15 15 48 48 15 15 49 49 3 3 16 16 17 17 50 50 3 3 23 23 3 3 22 22 21 21 52 52 21 21 53 53 22 22 54 54 23 23 55 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 14 14 14 18 18 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 4 15 46 47 16 20 22 23 7 28 29 7 28 29 7 28 29 9 10 30 9 10 30 9 10 30 1 2 1 2 1 2 8 31 32 8 31 32 8 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 13 33 12 13 33 12 13 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 17 16 17 16 17 18 48 18 48 19 49 19 49 3 20 3 20 20 50 20 50 19 51 19 51 18 51 18 51 24 52 24 52 25 53 25 53 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 4.9846 -174.5378 87.4829 -152.4598 -35.146 34.5784 -149.9576 38.1529 -146.6971 177.5115 -61.444 54.793 53.3532 174.3977 -69.3653 -61.5254 59.519 175.7561 -177.1434 59.7758 -58.9458 -53.6321 -176.7129 64.5656 61.4812 -61.5997 179.6788 62.5578 -116.9418 -63.0763 117.4241 179.8771 0.3775 174.7226 52.7412 -63.2783 53.9724 -68.009 175.9715 -63.6574 174.3611 58.3417 -60.8091 59.4311 179.5266 63.0242 -176.7356 -56.6402 -178.2463 -58.006 62.0894 57.5932 -63.4431 176.6228 -66.0528 172.9109 52.9768 175.3916 54.3553 -65.5789 -174.4044 62.3758 -56.5907 -52.3533 -175.5731 65.4603 62.7278 -60.4921 -179.4586 -62.1703 178.1687 57.5493 62.0954 -57.5656 -178.185 -179.8366 60.5025 -60.1169 58.0341 177.4758 -62.2806 -65.017 54.4247 174.6682 176.8871 -63.6712 56.5724 82.3814 -96.0577 -31.8573 149.7036 -156.9782 24.5827 -178.2827 0.3172 0.1674 178.7672 178.0217 -0.3501 -0.4166 -178.7883 175.3786 0.143 -3.2189 -178.4546 0.3602 -179.7007 178.7086 -1.3523 -175.7654 4.0813 -0.2011 179.6455 -0.0519 -179.894 -179.9913 0.1666 175.5419 -3.6093 0.6376 -178.5136 -175.6445 4.1557 -0.4093 179.3909 -0.3199 -179.7239 178.8292 -0.5748 -0.1415 -179.9913 -179.936 0.2142 -0.2167 -179.8941 179.1826 -0.4948 0.4508 -179.8719 -179.7004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:12,13,9,10,26,24,25,19,17,22,23,20,7,5,16,14,8,6,15,21,18,4,11,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.3,20.3,21.3,23.3,24.1/rA:56OO1OCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s2s4;s8;s8;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2081285 0.1537158 0.1377722 -9.96729 -9.95713 -9.92150 -9.91149 -9.91023 -9.90995 -9.90958 -9.90954 -9.90619 -9.90581 -9.90473 -9.90445 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.6265 0.5902 2.0958 2.2657 -159.3828 -149.9282 -151.9195 -10.4982 -5.3258 0.0641 -5.6393 3.8153 1.8240 -10.4982 -5.3258 0.0641 68.1306 -28.3081 3.8320 57.4052 -21.3825 -6.4989 59.7304 -9.5615 3.5503 20.5680 -5805.7885 -3956.1440 -3156.8746 -554.8436 41.4914 -515.1588 -70.6486 154.7732 -48.4268 -1802.6920 -1456.9537 -1200.1554 -59.9244 -0.7215 -160.0440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:12,13,9,10,26,24,25,19,17,22,23,20,7,5,16,14,8,6,15,21,18,4,11,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.3,20.3,21.3,23.3,24.1/rA:56OO1OCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s2s4;s8;s8;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2672018 0.1044735 0.1004995 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= 310 310 310 310 310 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118006 LenC2= 19684 LenP2D= 59224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.67D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 304 304 305 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1118.05012332717 -1118.15257617439 -0.102452847228 -1118.46653935083 -0.313963176433 -1117.02881978383 1.437719567000 -1118.45435436512 -1.425534581290 -1118.61863269744 -0.164278332326 -1118.62030125967 -0.001668562224 -1118.62062720391 -0.000325944242 -1118.62068271358 -0.000055509676 -1118.62081962080 -0.000136907217 -1118.62082840891 -0.000008788112 -1118.62082640200 0.000002006913 -1118.62082889253 -0.000002490527 -1118.62082898906 -0.000000096531 -1118.62082899201 -0.000000002950 -1118.62082899211 -0.000000000100 -1118.62082899218 -0.000000000076 -1118.62082899218 0.000000000001 -1118.62082899 18 1.114028172686e+03 -7.432363672296e+03 2.785660382158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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. 2.46484614e-01 2.32218278e-01 8.24558262e-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 56 8 8 8 6 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 1 1 1 1 0.004579957 0.010305343 0.016500944 -0.021507406 -0.037609381 -0.053281207 0.002704300 0.002548087 -0.003904421 -0.006944819 -0.001446720 0.002785670 0.001074973 0.004408377 0.000257789 0.005250272 0.000102758 0.002125664 0.000738432 0.003137789 -0.001479021 -0.004132961 0.001060118 -0.002264516 0.003072596 -0.003554530 0.004215400 0.001139883 0.004440856 0.001553498 0.003087907 0.029582091 0.038261237 0.000437419 0.003459492 -0.000150003 0.002626593 0.000643620 0.004141168 0.002319233 -0.009254268 0.006119896 -0.003089446 -0.008879014 0.000636506 -0.002034022 0.002422325 0.002710024 -0.000501907 -0.005483325 -0.001650943 0.009134656 0.002653907 -0.007877664 0.007280726 -0.006641229 -0.008040416 -0.000302460 -0.000933726 -0.000251607 -0.001528803 0.007147909 -0.009340242 0.002090463 -0.004711155 0.000594832 0.000315521 0.001182107 0.001092893 0.001524026 -0.004337427 0.009639899 -0.003568358 0.011262755 0.000018850 -0.001306443 0.006590658 0.009122225 0.007807459 0.000864927 0.001948044 -0.000041970 -0.001558317 -0.003885615 -0.002347274 -0.001630795 0.000323832 -0.006626218 -0.001296758 -0.002702442 -0.001897587 0.001125893 0.001514072 0.001302345 0.000922820 -0.000575894 0.000190303 -0.003576244 -0.001995537 -0.006854907 -0.000460510 -0.003862629 0.003221107 -0.003433294 -0.001512463 -0.000526020 0.000703817 0.006663745 -0.006642810 -0.002862290 -0.002966061 0.000131235 0.004578843 0.000898115 0.000631676 -0.000368828 0.006394797 0.001491306 -0.006390284 -0.003619311 0.003117428 0.006352121 -0.003141025 -0.007673655 0.000890305 0.001141138 -0.000519257 -0.005444096 -0.004776386 0.002822584 0.006836782 -0.002439003 0.001884494 0.000104809 0.003394578 0.001947391 -0.002880937 -0.003514096 0.003329595 0.001741723 0.001214935 0.000016062 0.000223310 0.000549611 -0.001882950 -0.005246239 -0.000845338 0.001788165 -0.001683376 -0.002485468 0.002062176 0.003261400 -0.001201282 0.001627634 -0.003763818 -0.000030020 -0.000084315 0.000004319 -0.003778101 0.000912683 -0.001570141 0.003358346 -0.001182970 0.003716677 0.000029233 -0.000464044 0.002740764 0.004363770 0.053281207 0.007636052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.63770801663 -1118.63773051000 -0.000022493371 -1118.63795924157 -0.000228731576 -1118.63795629948 0.000002942091 -1118.63796177516 -0.000005475675 -1118.63796537215 -0.000003596989 -1118.63796638677 -0.000001014626 -1118.63796640313 -0.000000016360 -1118.63796640361 -0.000000000474 -1118.63796640370 -0.000000000089 -1118.63796640370 -0.000000000004 -1118.63796640 11 1.112819033815e+03 -7.232247679063e+03 2.686427061941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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 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-9.914694 -9.913725 -9.911918 -9.911108 -9.910525 -9.908232 -9.905563 -9.892801 -9.889322 -9.881933 -9.879853 -9.878872 -9.871371 -9.870334 -0.999075 -0.986440 -0.922529 -0.792767 -0.779132 -0.749824 -0.719154 -0.713961 -0.694707 -0.684890 -0.676924 -0.667099 -0.642549 -0.614674 -0.607651 -0.601784 -0.581664 -0.562284 -0.552030 -0.541503 -0.529129 -0.515221 -0.499789 -0.490526 -0.487602 -0.460130 -0.448389 -0.438616 -0.429377 -0.422099 -0.414651 -0.409477 -0.402941 -0.401798 -0.396600 -0.393550 -0.388323 -0.384453 -0.377363 -0.370285 -0.369600 -0.357936 -0.354711 -0.352072 -0.342624 -0.339503 -0.332445 -0.331794 -0.326860 -0.325254 -0.323604 -0.318135 -0.315871 -0.308318 -0.304156 -0.299278 -0.295083 -0.292834 -0.291183 -0.286426 -0.277450 -0.267163 -0.265617 -0.257246 -0.254230 -0.237943 -0.233454 -0.231129 -0.217619 -0.197391 -0.057845 -0.049523 -0.043468 -0.040791 -0.030938 0.052681 0.059660 0.080049 0.084614 0.086888 0.091421 0.097073 0.101715 0.102578 0.111534 0.115218 0.116125 0.123831 0.126250 0.127424 0.129826 0.132096 0.134756 0.136557 0.138467 0.144699 0.146413 0.150266 0.151731 0.153860 0.157524 0.160679 0.163580 0.167396 0.170762 0.173978 0.174884 0.182737 0.187810 0.192852 0.195077 0.200006 0.201437 0.204468 0.211754 0.214325 0.215782 0.218165 0.225799 0.227875 0.234887 0.244640 0.248539 0.250385 0.255978 0.261191 0.264041 0.268805 0.273270 0.275405 0.282398 0.283218 0.288017 0.292605 0.296948 0.302651 0.304864 0.309245 0.316457 0.326947 0.329153 0.331052 0.333228 0.340935 0.343035 0.345656 0.347741 0.353959 0.358972 0.363161 0.369099 0.370036 0.375152 0.375990 0.384065 0.385637 0.389650 0.393182 0.396693 0.399158 0.401985 0.408772 0.413848 0.417414 0.420269 0.422920 0.430539 0.433670 0.439029 0.440623 0.448721 0.452285 0.466729 0.472405 0.477602 0.481688 0.493607 0.500399 0.504341 0.512177 0.515593 0.524163 0.528398 0.532390 0.544272 0.547668 0.565973 0.576660 0.586249 0.599428 0.603809 0.613109 0.620442 0.629121 0.632217 0.637038 0.647519 0.656591 0.685624 0.693002 0.706339 0.720221 0.737288 0.758866 0.767602 0.792924 0.805775 0.834406 0.836028 0.849080 0.868766 0.875135 0.883868 0.894475 0.900573 0.903737 0.911293 0.932483 0.938055 0.945950 0.954735 0.959007 0.984155 0.987092 0.996177 1.013431 1.016325 1.029831 1.037407 1.049197 1.052534 1.062042 1.070555 1.076590 1.086026 1.094955 1.100517 1.111627 1.113953 1.115078 1.129805 1.134668 1.140484 1.156481 1.159112 1.175087 1.178868 1.192684 1.203833 1.236121 1.240772 1.249917 1.259563 1.279948 1.297149 1.308614 1.315497 1.321588 1.334172 1.344642 1.390185 1.451971 1.481141 1.494735 1.553981 1.748150 1.796277 1.814158 22.274337 22.312657 22.422047 22.512438 22.523340 22.536764 22.547799 22.549860 22.565102 22.605619 22.621733 22.622800 22.644287 22.649333 22.653020 22.661778 22.665506 22.679951 22.690373 22.701862 22.708858 22.760081 22.774817 41.536820 41.573325 41.576272 29.115415 29.115501 29.116558 15.955919 15.956678 15.957145 15.957671 15.955147 15.956203 15.955411 15.953631 15.956222 15.954737 15.954469 15.954655 15.956591 15.956288 15.954604 15.959665 15.960061 15.957178 15.956872 15.957244 15.956626 15.956977 15.957026 2.478536 2.548679 2.811648 1.538959 1.548110 1.367981 1.362078 1.611239 1.668834 1.624456 1.440980 1.705791 1.637546 1.418759 1.432807 1.336957 1.672776 1.481206 1.580670 1.437138 1.538700 1.441453 1.410316 1.468788 1.238702 1.129995 1.200451 1.379545 1.329728 1.407273 1.400238 1.277894 1.598679 1.411466 1.250544 1.187515 1.183001 1.187073 1.326125 1.152798 1.084281 1.389322 1.312620 1.265121 1.415056 1.197248 1.227206 1.224558 1.384383 1.084330 1.411129 1.153860 1.382342 1.209870 1.605738 1.693773 1.394370 1.263862 1.388113 1.449166 1.299967 1.238037 1.186571 1.438840 2.224099 1.222232 1.278727 1.437061 2.274228 1.703477 1.492234 1.504909 1.447205 2.257957 1.637899 1.995455 2.133672 1.120678 1.527256 1.387346 1.386318 1.170540 1.251964 1.252352 1.113666 1.158144 1.159287 1.209882 1.229968 1.243193 1.246874 1.212718 1.172938 1.040483 1.250684 1.171196 1.306919 1.355078 1.261382 1.112253 1.250952 1.397443 1.299171 1.278299 1.162479 1.179450 1.148860 1.818394 1.501016 1.032278 1.209453 1.692705 1.382057 0.960007 1.253811 1.505548 1.131891 1.410786 1.504142 1.446138 1.188528 1.343756 1.457649 1.534152 1.235488 1.282614 1.311095 1.432918 1.644482 1.447906 1.782322 1.321814 1.478272 1.720879 1.473390 1.566560 1.502489 1.590114 1.475107 1.379399 1.539962 1.516628 1.498560 1.878709 1.307627 1.983034 1.774823 1.560268 1.616573 1.699960 1.847257 1.624349 1.861934 1.538204 1.564319 1.737717 1.881110 1.943555 1.655673 1.835763 1.890295 1.795247 1.913614 1.804192 1.920461 2.066294 2.028035 2.274281 2.172592 1.936538 2.296585 1.843703 2.101424 1.956118 1.996246 2.279749 2.067265 2.463415 2.092917 2.452646 2.107556 2.091187 2.339552 1.909550 1.959798 2.024549 2.102573 2.367647 1.825151 1.987001 2.729288 3.131603 2.323788 2.044182 2.284119 2.035121 1.924485 2.152934 2.076547 2.261256 2.898254 2.303799 2.391367 2.355046 2.407797 2.222433 2.515194 2.675610 2.595657 2.779632 2.876644 2.802804 2.853599 2.883011 2.827715 2.899442 2.853097 2.916367 2.859511 2.917402 2.984713 2.993664 3.004428 2.965838 2.922788 2.903481 2.938697 2.980245 3.003535 2.860959 2.824555 2.932554 2.785836 2.912266 2.714345 2.779167 2.751864 2.768943 2.713121 2.870317 2.792323 2.649717 2.634316 2.606433 2.682828 2.652087 2.765383 2.786797 2.637872 2.605172 2.676905 2.698015 2.710551 2.811265 2.756701 2.768832 2.917108 2.769597 2.808644 2.782881 2.841671 2.959047 2.923449 3.025500 2.997818 5.192569 5.293016 5.485789 57.407392 57.407087 57.408855 57.407455 57.407900 57.411171 57.407357 57.406054 57.409695 57.396542 57.398863 57.402752 57.393679 57.396556 57.396488 57.395095 57.392148 57.384826 57.388434 57.389594 57.376990 57.381504 57.383345 105.846740 105.839633 105.839682 1.112819033815D+03 PT30751.600S 2017-10-15T12:46:01.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85935 0.94207 0.89834 1.03586 1.19314 1.21992 0.20179 0.39362 0.40447 1.13244 0.85921 0.97248 0.83316 1.25300 1.10018 1.06278 0.41209 0.30213 0.26918 1.13223 0.85941 0.93757 0.90927 1.29614 1.04914 1.12400 0.46032 0.21825 0.31227 1.17430 0.81396 0.72321 0.62428 0.89503 0.85690 0.88547 0.14752 0.00667 -0.00326 1.17427 0.81407 0.72097 0.66068 0.91745 0.86462 0.88428 0.19227 0.14435 0.09812 1.17433 0.81413 0.72371 0.55835 0.90662 0.86475 0.84189 0.09484 -0.00110 0.07037 1.17428 0.81416 0.72206 0.63888 0.90708 0.89161 0.86607 0.18100 0.12587 0.08117 1.17433 0.81416 0.72376 0.54311 0.85957 0.87641 0.87551 0.00756 0.10765 0.03122 1.17422 0.81426 0.72477 0.70225 0.92182 0.88310 0.91947 0.23551 0.15737 0.21628 1.17422 0.81426 0.72528 0.69359 0.90063 0.90302 0.91806 0.18899 0.18926 0.22915 1.17460 0.81372 0.80699 0.26596 0.80753 0.84974 0.80312 0.07349 0.11122 0.11670 1.17424 0.81427 0.72669 0.68829 0.91319 0.91972 0.88463 0.22357 0.23374 0.16319 1.17422 0.81427 0.72597 0.69618 0.87582 0.92174 0.92487 0.11682 0.20693 0.23729 1.17433 0.81407 0.74060 0.68632 0.81260 0.85352 0.95274 0.07944 0.12854 0.20737 1.17437 0.81393 0.75984 0.37092 0.85084 0.90807 0.84438 0.00633 -0.17654 -0.01528 1.17426 0.81390 0.74700 0.53082 0.86251 0.91949 0.88109 0.17029 0.14971 0.25012 1.17432 0.81405 0.74723 0.56313 0.86252 0.93113 0.84690 0.15514 0.21605 0.15374 1.17441 0.81392 0.77558 0.29640 0.89917 0.75445 0.90054 0.01424 -0.04708 0.05028 1.17439 0.81411 0.75714 0.50636 0.85415 0.91476 0.85049 0.12851 -0.00562 0.18805 1.17432 0.81406 0.74925 0.56049 0.86810 0.92126 0.85465 0.21499 0.08556 0.18598 1.17443 0.81397 0.77749 0.30191 0.83150 0.90896 0.81009 0.15950 -0.08391 -0.03083 1.17430 0.81410 0.75021 0.50913 0.80334 0.94099 0.90838 0.24657 0.19192 0.03492 1.17433 0.81406 0.75228 0.53473 0.79010 0.89993 0.95142 0.22642 0.09522 0.13813 1.17439 0.81412 0.75627 0.51556 0.77087 0.91031 0.93670 0.22216 -0.01376 0.12331 1.17439 0.81413 0.75718 0.50988 0.76916 0.93072 0.91917 0.23829 0.16103 -0.06448 1.17437 0.81417 0.75352 0.51901 0.78552 0.90883 0.93325 0.22300 0.04882 0.09415 0.50621 0.26864 0.51461 0.27180 0.51403 0.26717 0.51041 0.26687 0.51513 0.29213 0.51359 0.25728 0.51448 0.30156 0.51467 0.26862 0.51552 0.24568 0.51494 0.27041 0.51442 0.27299 0.51687 0.26574 0.51443 0.26404 0.51455 0.26963 0.51606 0.27051 0.51666 0.26729 0.51351 0.27461 0.51615 0.28382 0.51949 0.24819 0.51193 0.24954 0.50429 0.24827 0.51108 0.18834 0.51900 0.23856 0.51831 0.24935 0.51419 0.21761 0.51557 0.21103 0.51384 0.22560 0.51833 0.24979 0.51862 0.24795 0.51904 0.24790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O C 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 H H H H -0.280878 -0.196649 -0.298587 -0.124070 -0.471068 -0.047881 -0.402177 -0.013277 -0.749045 -0.736466 0.176921 -0.741526 -0.694106 -0.449533 0.463150 -0.499191 -0.464204 0.368091 -0.182344 -0.428665 0.336895 -0.373846 -0.376625 -0.209947 -0.209469 -0.254626 0.225149 0.213594 0.218793 0.222719 0.192732 0.229124 0.183958 0.216705 0.238796 0.214656 0.212598 0.217392 0.221526 0.215819 0.213425 0.216050 0.211877 0.200030 0.232319 0.238528 0.247440 0.300579 0.242444 0.232341 0.268203 0.273400 0.260557 0.231875 0.233437 0.233056 0.00000 -9.97334 -9.95849 -9.92597 -9.91654 -9.91565 -9.91552 -9.91545 -9.91469 -9.91372 -9.91192 -9.91111 -9.91053 -9.90823 -9.90556 -9.89280 -9.88932 -9.88193 -9.87985 -9.87887 -9.87137 -9.87033 -0.99907 -0.98644 -0.92253 -0.79277 -0.77913 -0.74982 -0.71915 -0.71396 -0.69471 -0.68489 -0.67692 -0.66710 -0.64255 -0.61467 -0.60765 -0.60178 -0.58166 -0.56228 -0.55203 -0.54150 -0.52913 -0.51522 -0.49979 -0.49053 -0.48760 -0.46013 -0.44839 -0.43862 -0.42938 -0.42210 -0.41465 -0.40948 -0.40294 -0.40180 -0.39660 -0.39355 -0.38832 -0.38445 -0.37736 -0.37029 -0.36960 -0.35794 -0.35471 -0.35207 -0.34262 -0.33950 -0.33245 -0.33179 -0.32686 -0.32525 -0.32360 -0.31814 -0.31587 -0.30832 -0.30416 -0.29928 -0.29508 -0.29283 -0.29118 -0.28643 -0.27745 -0.26716 -0.26562 -0.25725 -0.25423 -0.23794 -0.23345 -0.23113 -0.21762 -0.19739 -0.05784 -0.04952 -0.04347 -0.04079 -0.03094 0.05268 0.05966 0.08005 0.08461 0.08689 0.09142 0.09707 0.10171 0.10258 0.11153 0.11522 0.11613 0.12383 0.12625 0.12742 0.12983 0.13210 0.13476 0.13656 0.13847 0.14470 0.14641 0.15027 0.15173 0.15386 0.15752 0.16068 0.16358 0.16740 0.17076 0.17398 0.17488 0.18274 0.18781 0.19285 0.19508 0.20001 0.20144 0.20447 0.21175 0.21432 0.21578 0.21817 0.22580 0.22788 0.23489 0.24464 0.24854 0.25038 0.25598 0.26119 0.26404 0.26880 0.27327 0.27541 0.28240 0.28322 0.28802 0.29261 0.29695 0.30265 0.30486 0.30925 0.31646 0.32695 0.32915 0.33105 0.33323 0.34093 0.34303 0.34566 0.34774 0.35396 0.35897 0.36316 0.36910 0.37004 0.37515 0.37599 0.38407 0.38564 0.38965 0.39318 0.39669 0.39916 0.40198 0.40877 0.41385 0.41741 0.42027 0.42292 0.43054 0.43367 0.43903 0.44062 0.44872 0.45228 0.46673 0.47241 0.47760 0.48169 0.49361 0.50040 0.50434 0.51218 0.51559 0.52416 0.52840 0.53239 0.54427 0.54767 0.56597 0.57666 0.58625 0.59943 0.60381 0.61311 0.62044 0.62912 0.63222 0.63704 0.64752 0.65659 0.68562 0.69300 0.70634 0.72022 0.73729 0.75887 0.76760 0.79292 0.80578 0.83441 0.83603 0.84908 0.86877 0.87513 0.88387 0.89447 0.90057 0.90374 0.91129 0.93248 0.93805 0.94595 0.95474 0.95901 0.98416 0.98709 0.99618 1.01343 1.01633 1.02983 1.03741 1.04920 1.05253 1.06204 1.07056 1.07659 1.08603 1.09496 1.10052 1.11163 1.11395 1.11508 1.12981 1.13467 1.14048 1.15648 1.15911 1.17509 1.17887 1.19268 1.20383 1.23612 1.24077 1.24992 1.25956 1.27995 1.29715 1.30861 1.31550 1.32159 1.33417 1.34464 1.39018 1.45197 1.48114 1.49474 1.55398 1.74815 1.79628 1.81416 22.27434 22.31266 22.42205 22.51244 22.52334 22.53676 22.54780 22.54986 22.56510 22.60562 22.62173 22.62280 22.64429 22.64933 22.65302 22.66178 22.66551 22.67995 22.69037 22.70186 22.70886 22.76008 22.77482 41.53682 41.57333 41.57627 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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51 52 53 54 55 56 O O O C 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 H H H H -0.258894 -0.244552 -0.312863 -0.148706 -0.452745 -0.060989 -0.373955 -0.024132 -0.725785 -0.729427 0.203980 -0.721583 -0.721507 -0.485411 0.497748 -0.516940 -0.405669 0.336856 -0.199424 -0.394123 0.344974 -0.357902 -0.383989 -0.206409 -0.193578 -0.251085 0.235621 0.206242 0.225281 0.226127 0.193332 0.217460 0.186045 0.212395 0.234251 0.210513 0.208091 0.226897 0.214428 0.214645 0.209815 0.211154 0.223104 0.205999 0.217889 0.220699 0.237719 0.275638 0.268073 0.232530 0.261248 0.264034 0.257520 0.228492 0.230297 0.230574 0.00000 1.84579684e-01 4.53105291e-01 6.87083583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4692 1.1517 1.7464 2.1439 -151.1119 -157.9092 -148.8379 -4.5282 4.0643 1.2083 1.5078 -5.2896 3.7818 -4.5282 4.0643 1.2083 -3.2058 -10.6501 -35.4112 51.6468 -29.1085 31.3984 43.8451 -31.9209 9.9364 27.0268 -9436.7448 -3915.8557 -2957.2455 -1596.8603 -6.9697 -1522.6241 83.2299 -176.3583 74.7925 -2271.2393 -1884.3008 -1120.6300 87.4228 13.8185 -468.8907 0 -1118.6379664 5.295E-9 9.715E-6 1.1209899,-3.9326536,2.8116637,-3.3665989,3.0217178,0.8983044 C01 [X(C23H30O3)] 0.1845797 0.4531053 0.6870836 @ 0.000008697 0.000003840 0.000017557 0.000001993 0.000008693 -0.000004483 0.000007469 0.000015570 -0.000028240 0.000002410 -0.000039187 0.000024998 0.000012415 0.000005990 -0.000001737 0.000016921 0.000003456 -0.000030091 -0.000004507 0.000007907 -0.000004505 -0.000002333 0.000000393 0.000026806 -0.000006987 -0.000008043 0.000002600 -0.000003771 0.000008258 -0.000002537 -0.000048429 -0.000003613 -0.000011812 0.000005149 -0.000003846 -0.000004461 0.000004658 0.000002237 -0.000012095 -0.000016749 0.000001390 -0.000022033 -0.000004955 -0.000001927 0.000009725 0.000017822 0.000010464 0.000016332 0.000008335 -0.000006519 -0.000003583 -0.000017302 -0.000024469 0.000010574 0.000006280 -0.000006531 0.000002074 0.000001377 0.000011688 -0.000004047 0.000001926 0.000006480 0.000026808 0.000002023 -0.000001987 -0.000010823 -0.000003970 -0.000010548 -0.000009726 0.000000769 -0.000007658 -0.000006837 0.000015069 0.000002279 0.000021173 -0.000006665 0.000010501 -0.000002906 0.000001079 0.000001267 0.000003621 -0.000002032 0.000007484 -0.000006876 -0.000000510 0.000004356 0.000006848 -0.000000502 -0.000000638 0.000005482 0.000000516 -0.000005811 -0.000004350 -0.000001777 0.000000995 -0.000008822 -0.000000824 0.000002388 -0.000003657 0.000002094 0.000005217 0.000003458 -0.000001160 0.000011454 -0.000002039 -0.000002262 0.000003307 -0.000002550 0.000005135 0.000001889 -0.000001403 -0.000002053 -0.000003075 -0.000000391 -0.000002492 0.000005789 -0.000001637 -0.000003716 -0.000000059 -0.000002564 0.000002966 -0.000003891 0.000001046 0.000003201 0.000002776 -0.000000476 0.000007464 -0.000000139 0.000007689 -0.000001731 -0.000005021 0.000001575 0.000001011 -0.000005920 -0.000005723 0.000021433 0.000002303 0.000003754 -0.000010535 0.000007482 0.000006046 -0.000003160 -0.000000928 -0.000004791 -0.000002001 0.000002725 0.000001667 0.000000184 -0.000001003 0.000001577 0.000002885 -0.000009239 0.000000687 -0.000009724 -0.000003852 0.000000055 -0.000002292 -0.000000956 0.000003235 -0.000000221 -0.000001445 0.000000717 0.000001364 0.000000086 -0.000001005 0.000000013 -0.000002360 0.000000097 324.2442999999998 AuxInfo=1/0/N:12,13,9,10,26,24,25,19,17,22,23,20,7,5,16,14,8,6,15,21,18,4,11,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.3,20.3,21.3,23.3,24.1/rA:56OO1OCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s2s4;s8;s8;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000183499 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:12,13,9,10,26,24,25,19,17,22,23,20,7,5,16,14,8,6,15,21,18,4,11,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.3,20.3,21.3,23.3,24.1/rA:56OO1OCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s2s4;s8;s8;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26601.inp" -scrdir="/scratch/" chk=000183499-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 000183499 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 16 16 16 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000096 0.114033 0.023121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.484261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.3636496160 320 744 320 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 56 56 56 1.00e+00 60 F C23H30O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:12,13,9,10,26,24,25,19,17,22,23,20,7,5,16,14,8,6,15,21,18,4,11,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.3,20.3,21.3,23.3,24.1/rA:56OO1OCCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s2s4;s8;s8;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s4;s5;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2672018 0.1044736 0.1004995 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= 23436 NPrTT= 118006 LenC2= 19684 LenP2D= 59224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.67D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 304 305 306 306 306 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1118.09096371533 -1118.14939545090 -0.058431735568 -1118.42932324766 -0.279927796766 -1117.15518158614 1.274141661524 -1118.51132174990 -1.356140163766 -1118.62940863318 -0.118086883275 -1118.63650435494 -0.007095721763 -1118.63747929239 -0.000974937452 -1118.63765296245 -0.000173670054 -1118.63765926169 -0.000006299238 -1118.63785128966 -0.000192027971 -1118.63785893316 -0.000007643509 -1118.63785614840 0.000002784767 -1118.63785941545 -0.000003267051 -1118.63785953381 -0.000000118366 -1118.63785953748 -0.000000003663 -1118.63785953764 -0.000000000165 -1118.63785953768 -0.000000000036 -1118.63785953768 0.000000000003 -1118.63785954 19 1.112819430195e+03 -7.232248515030e+03 2.686427575681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523212 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= 710000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 3.64D+02 8.48D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.32D+02 2.24D+00. 168 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 5.47D-01 5.93D-02. 168 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.37D-04 8.78D-04. 89 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.55D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.87D-12 8.99D-08. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 1.35D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 768 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.617 2.432 241.234 36.795 12.293 243.120 433.073 15.828 438.311 99.354 32.319 463.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11058.500S 2017-10-15T13:32:22.000+02:00 -18.80577 -18.80016 -18.75529 -10.01998 -9.97482 -9.97334 -9.95849 -9.92598 -9.91652 -9.91563 -9.91552 -9.91544 -9.91468 -9.91371 -9.91191 -9.91110 -9.91052 -9.90822 -9.90556 -9.89280 -9.88931 -9.88194 -9.87985 -9.87888 -9.87137 -9.87033 -0.99907 -0.98644 -0.92253 -0.79275 -0.77911 -0.74982 -0.71915 -0.71396 -0.69471 -0.68489 -0.67692 -0.66710 -0.64255 -0.61467 -0.60765 -0.60179 -0.58166 -0.56228 -0.55203 -0.54150 -0.52912 -0.51521 -0.49977 -0.49052 -0.48760 -0.46011 -0.44839 -0.43861 -0.42937 -0.42210 -0.41466 -0.40947 -0.40294 -0.40180 -0.39660 -0.39355 -0.38833 -0.38446 -0.37736 -0.37028 -0.36960 -0.35794 -0.35471 -0.35207 -0.34262 -0.33950 -0.33244 -0.33179 -0.32686 -0.32525 -0.32360 -0.31813 -0.31587 -0.30832 -0.30415 -0.29928 -0.29508 -0.29283 -0.29118 -0.28642 -0.27745 -0.26716 -0.26562 -0.25724 -0.25423 -0.23795 -0.23346 -0.23113 -0.21762 -0.19740 -0.05785 -0.04952 -0.04347 -0.04078 -0.03094 0.05267 0.05968 0.08006 0.08461 0.08690 0.09141 0.09707 0.10171 0.10259 0.11153 0.11522 0.11612 0.12383 0.12625 0.12743 0.12983 0.13210 0.13476 0.13655 0.13847 0.14468 0.14641 0.15026 0.15173 0.15386 0.15752 0.16068 0.16358 0.16740 0.17074 0.17398 0.17489 0.18273 0.18781 0.19284 0.19507 0.20000 0.20143 0.20447 0.21175 0.21432 0.21577 0.21816 0.22579 0.22787 0.23491 0.24464 0.24854 0.25038 0.25599 0.26119 0.26404 0.26880 0.27327 0.27541 0.28240 0.28336 0.28802 0.29260 0.29694 0.30264 0.30485 0.30922 0.31644 0.32694 0.32915 0.33102 0.33323 0.34093 0.34305 0.34565 0.34773 0.35397 0.35900 0.36319 0.36910 0.37005 0.37516 0.37608 0.38407 0.38563 0.38968 0.39319 0.39669 0.39916 0.40202 0.40878 0.41391 0.41753 0.42027 0.42296 0.43054 0.43371 0.43904 0.44062 0.44871 0.45226 0.46672 0.47241 0.47759 0.48170 0.49359 0.50039 0.50434 0.51218 0.51558 0.52416 0.52843 0.53241 0.54425 0.54764 0.56594 0.57663 0.58625 0.59941 0.60381 0.61312 0.62041 0.62911 0.63220 0.63704 0.64745 0.65657 0.68561 0.69297 0.70635 0.72020 0.73727 0.75887 0.76757 0.79292 0.80576 0.83439 0.83604 0.84909 0.86876 0.87512 0.88388 0.89448 0.90057 0.90373 0.91128 0.93246 0.93805 0.94594 0.95474 0.95902 0.98415 0.98711 0.99618 1.01343 1.01633 1.02983 1.03740 1.04920 1.05253 1.06207 1.07057 1.07660 1.08603 1.09500 1.10052 1.11164 1.11396 1.11509 1.12980 1.13467 1.14048 1.15649 1.15911 1.17509 1.17885 1.19267 1.20383 1.23612 1.24079 1.24992 1.25958 1.27997 1.29714 1.30861 1.31550 1.32160 1.33418 1.34464 1.39018 1.45197 1.48114 1.49472 1.55399 1.74814 1.79626 1.81417 22.27435 22.31267 22.42206 22.51245 22.52334 22.53677 22.54780 22.54987 22.56510 22.60562 22.62174 22.62281 22.64429 22.64933 22.65302 22.66179 22.66551 22.67995 22.69038 22.70187 22.70886 22.76009 22.77482 41.53681 41.57333 41.57626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O C 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 H H H H -0.258871 -0.244549 -0.312870 -0.148903 -0.452472 -0.061016 -0.374115 -0.024057 -0.725817 -0.729444 0.204072 -0.721649 -0.721441 -0.485485 0.497572 -0.516682 -0.405529 0.336865 -0.199444 -0.394253 0.345033 -0.357897 -0.384172 -0.206451 -0.193516 -0.251046 0.235632 0.206198 0.225196 0.226129 0.193315 0.217466 0.186039 0.212429 0.234298 0.210551 0.208110 0.226916 0.214410 0.214648 0.209828 0.211168 0.223097 0.205963 0.217865 0.220737 0.237755 0.275613 0.268023 0.232557 0.261227 0.264026 0.257614 0.228510 0.230267 0.230553 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 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.258871 -0.244549 -0.312870 0.086729 -0.021077 0.165113 0.036665 0.161982 -0.068539 -0.080009 0.204072 -0.086004 -0.074516 -0.026993 0.497572 -0.241069 -0.137507 0.336865 0.033113 -0.133026 0.345033 -0.093872 -0.126559 0.022059 0.036751 -0.020494 0.00000 -3.84087071e-01 -4.88000313e-01 -5.70843047e-01 2.82617459e+02 2.43171635e+00 2.41233825e+02 3.67950607e+01 1.22925030e+01 2.43120265e+02 -18.2716 -14.5516 -8.4170 -6.3027 -0.0007 -0.0006 -0.0002 7.5178 10.4776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.1448 -4.9936 9.0598 18.4175 30.5458 35.8018 50.5905 56.3658 65.4258 75.1487 85.9483 113.2610 119.7113 152.7722 176.0297 192.6085 204.6015 211.2427 215.5790 219.7355 225.9533 235.2992 250.2816 268.1429 296.4421 320.2476 336.2981 352.2805 376.5601 383.7610 393.2127 409.9628 412.9457 436.5176 448.8450 450.9485 479.0570 524.2117 528.4714 562.1125 578.1353 610.1548 624.0661 653.8821 690.0250 696.5851 702.8136 723.9147 752.0128 764.5987 771.4823 798.8849 810.9738 818.2345 835.5246 853.7013 883.7234 899.7079 911.8106 913.1826 916.5108 918.6040 927.5810 930.2706 946.0418 950.3310 958.4743 966.4933 968.4648 983.2711 986.3388 987.2972 988.2643 999.2670 1013.9677 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