Gaussian 09 GINC-KIMIK2076 CBGUSER 000189287 EM64L-G09RevD.01 24-Oct-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 386.21449999999976 0 1 AuxInfo=1/0/N:29,25,28,27,18,20,26,17,24,21,16,14,19,23,15,22,13,9,11,8,10,12,7,6,4,3,2,5,1/CRV:4.3,6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.2,18.2,21.2,28.1/rA:50OOOOO1ONNN2N2NNN2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s1s7s14;s3s14;s1s16;s4s17;s7s8;s7s9;s9s19;s8s10s11;s5s10s21;s11s12;s12;s12s13;s13s24;s6s25;s26;s14;s15;s16;s17;s18;s18;s2;s3;s20;s8;s4;s11;s25;s25;s27;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18511.inp" -scrdir="/scratch/" chk=000189287.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189287 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 16 16 16 16 16 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 24 25 25 25 26 27 28 28 29 29 29 15 17 14 36 16 37 18 40 23 28 50 15 19 20 19 22 39 20 21 22 23 22 24 41 24 25 26 26 27 15 16 30 31 17 32 18 33 34 35 21 38 23 27 28 42 43 29 44 45 46 47 48 49 1.4293 1.4551 1.4128 1.0053 1.4334 0.9846 1.4284 0.9811 1.2006 1.4378 0.98 1.4783 1.4017 1.4409 1.3974 1.4542 1.0179 1.3351 1.3968 1.3085 1.4491 1.4113 1.424 1.0428 1.426 1.4676 1.4239 1.3481 1.3982 1.5628 1.5543 1.1131 1.1191 1.5419 1.111 1.5386 1.113 1.1035 1.1099 1.4153 1.08 1.4755 1.3965 1.5399 1.1179 1.115 1.4767 1.0848 1.1031 1.1105 1.108 1.0983 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 14 16 18 28 15 15 19 19 19 22 20 22 22 22 24 24 24 25 26 2 2 2 15 15 16 1 1 1 7 7 14 3 3 3 14 14 17 1 1 1 16 16 18 4 4 4 17 17 34 7 7 8 7 7 9 9 9 19 8 8 10 5 5 10 11 11 12 12 12 12 28 28 42 12 12 13 13 13 24 6 6 6 25 25 45 26 26 26 47 47 48 1 2 3 4 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 17 36 37 40 50 19 20 20 22 39 39 21 23 24 41 41 25 26 26 27 15 16 30 16 30 30 7 14 31 14 31 31 14 17 32 17 32 32 16 18 33 18 33 33 17 34 35 34 35 35 8 21 21 9 38 38 19 23 23 10 11 11 10 21 21 12 27 27 28 42 43 42 43 43 13 29 29 24 44 44 25 45 46 45 46 46 47 48 49 48 49 49 111.2087 109.964 110.1512 110.7072 110.7409 126.8493 127.7355 105.3791 114.0483 120.9198 123.4096 106.853 125.4113 120.5196 117.0067 114.0921 126.1728 106.1439 127.6833 107.6111 108.8239 112.267 104.5662 104.9921 113.7128 112.6038 107.4266 108.2703 105.262 111.6901 110.3651 113.4259 107.0667 106.9377 110.6973 105.519 113.6734 112.5172 107.5074 107.8022 103.5731 112.0888 111.9591 113.2954 108.7564 111.3936 103.7707 111.6563 112.1778 108.8373 129.3619 106.8391 123.7708 111.2458 120.9637 127.7792 109.6764 129.4281 120.8928 123.4753 111.7282 124.7711 119.3239 128.4408 112.2328 119.8307 133.732 106.4044 112.0653 109.2113 109.0181 109.9017 110.2328 106.2345 110.0824 123.4886 126.4279 109.7513 121.7268 128.518 110.2357 109.4771 102.8098 111.9703 112.6069 109.3372 109.7778 112.4366 112.1123 106.7719 106.4932 108.9415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 15 36 36 36 37 37 37 40 40 40 50 50 50 19 19 19 20 20 20 15 15 20 20 15 15 19 19 22 22 39 39 19 19 39 39 21 21 20 20 23 23 22 22 24 24 41 41 22 22 41 41 25 25 26 26 24 24 24 26 26 26 24 24 25 25 27 27 26 26 2 2 2 16 16 16 30 30 30 2 2 2 15 15 15 30 30 30 3 3 3 14 14 14 32 32 32 1 1 1 16 16 16 33 33 33 7 7 8 8 9 9 19 19 11 11 12 12 12 12 12 42 42 42 43 43 43 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 15 15 15 17 17 17 14 14 14 16 16 16 18 18 18 28 28 28 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 20 20 21 21 22 22 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 7 14 31 16 18 33 15 16 30 14 17 32 17 34 35 25 45 46 1 14 31 1 14 31 8 21 8 21 9 38 9 38 7 21 7 21 10 11 10 11 7 38 19 23 8 11 5 21 8 10 8 10 12 27 12 27 11 27 11 27 28 42 43 28 42 43 13 29 13 29 12 29 24 44 1 7 31 1 7 31 1 7 31 3 17 32 3 17 32 3 17 32 1 18 33 1 18 33 1 18 33 4 34 35 4 34 35 4 34 35 9 23 9 23 5 10 5 10 13 44 13 44 6 45 46 6 45 46 6 45 46 47 48 49 47 48 49 -109.4266 11.3411 132.9458 -16.5192 104.5069 -135.1739 -83.8008 31.9788 154.358 103.083 -144.2069 -21.3184 -80.6209 42.8569 159.7967 74.4471 -49.1476 -165.2901 174.9053 56.3198 -70.8391 -7.6061 -126.1915 106.6495 -3.1753 178.7329 178.8843 0.7926 -178.6967 0.1721 -0.7807 178.0881 178.5932 -3.6041 12.6357 -169.5616 4.8423 -173.4 170.4022 -7.84 0.427 -178.3458 0.0936 179.4877 -4.2264 173.7857 -178.6759 1.8429 -175.3553 6.4296 -29.0189 152.766 -175.486 2.1134 37.2654 -145.1352 -1.0702 -179.2622 178.9919 0.7999 -69.6621 52.3582 168.0327 110.2625 -127.7171 -12.0427 -0.8215 179.5259 179.2418 -0.4108 0.5034 -179.8567 0.021 -179.3158 118.7715 -123.1468 2.3385 -1.6086 116.473 -118.0416 -125.1281 -7.0465 118.4389 -12.2456 -125.9196 110.3209 105.8277 -7.8463 -131.6058 -129.9462 116.3798 -7.3797 -99.1199 142.5865 13.9915 14.6439 -103.6496 127.7553 139.1311 20.8375 -107.7575 -172.9638 63.7156 -58.7655 -54.8452 -178.1658 59.3532 73.0431 -50.2775 -172.7585 -0.5785 179.9668 -178.8037 1.7416 0.6915 -179.886 -179.9733 -0.5508 -178.3546 0.9245 -0.5253 178.7538 91.664 -146.2016 -22.5073 -29.9612 92.1733 -144.1325 -146.7251 -24.5906 99.1036 -177.7876 -59.0863 64.0643 2.6179 121.3193 -115.5302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 18199 LenP2D= 55062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.26D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00106 0.00232 0.00299 0.00428 0.00489 0.00589 0.00943 0.01074 0.01081 0.01149 0.01219 0.01256 0.01346 0.01378 0.01427 0.01515 0.01544 0.01579 0.01626 0.01659 0.01739 0.01906 0.01986 0.02346 0.02871 0.03132 0.03321 0.03872 0.04033 0.04365 0.04574 0.05041 0.05103 0.05157 0.05191 0.05290 0.05457 0.05674 0.05758 0.05861 0.05904 0.06255 0.06592 0.06716 0.06835 0.07038 0.07557 0.07652 0.07749 0.08832 0.09772 0.10710 0.11341 0.11636 0.13386 0.13731 0.14001 0.14412 0.15069 0.15866 0.15957 0.15975 0.15978 0.16008 0.16046 0.16107 0.16187 0.16397 0.16947 0.17201 0.18047 0.18841 0.21032 0.21799 0.22438 0.22479 0.23201 0.23529 0.23712 0.24059 0.24284 0.24824 0.24967 0.24979 0.25029 0.25110 0.25439 0.25481 0.27549 0.28166 0.28483 0.28613 0.30447 0.31776 0.31814 0.31934 0.32066 0.32298 0.32326 0.32561 0.32592 0.32610 0.32840 0.33302 0.33350 0.33734 0.33871 0.34112 0.34423 0.35128 0.35434 0.35448 0.36014 0.36330 0.36694 0.37206 0.38184 0.38292 0.38697 0.39608 0.40082 0.40926 0.41221 0.41387 0.41992 0.42747 0.43702 0.44365 0.44572 0.44865 0.45108 0.45209 0.45766 0.47022 0.50641 0.51111 0.51504 0.53361 0.55952 0.59520 0.61911 0.87580 0.96391 RFO step: Lambda=-1.52543372D-07. 1 2 3 0.00142407 0.00000265 0.00000000 0.00000262 0.00000123 0.00000123 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 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 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2.21875 2.21547 1.83942 2.00675 2.12190 2.15274 1.84575 2.14331 2.17990 2.05778 2.01738 2.21894 1.85869 2.19880 1.86503 1.97559 1.95056 1.87812 1.78671 1.92725 1.94626 1.88233 1.84050 1.90864 1.99153 1.92626 1.91127 1.80711 1.97469 1.93225 1.81630 1.97997 1.94720 1.86592 1.88856 1.88521 1.96109 1.93447 1.92550 1.90840 1.96550 1.84976 1.91342 1.93653 1.88971 2.25020 1.87300 2.15994 1.95569 2.11410 2.21312 1.91069 2.28065 2.09174 2.17571 1.95927 2.14815 2.11051 2.18693 1.98569 2.07656 2.35154 1.85491 2.01026 1.92179 1.86613 1.90582 1.88340 1.87083 1.93074 2.16382 2.18862 1.91539 2.14978 2.21789 1.95462 1.91433 1.84734 1.91577 1.92588 1.90439 1.87135 1.97047 1.97243 1.88468 1.87865 1.88241 -2.51883 -0.38448 1.66920 0.01990 2.13590 -2.06277 -1.47753 0.52887 2.67120 2.88109 -1.44713 0.75341 -1.57333 0.55836 2.62143 1.68912 -0.44241 -2.49461 2.82693 0.78852 -1.37225 -0.48474 -2.52314 1.59927 -0.13584 3.01703 -3.13665 0.01622 -3.02262 0.14279 -0.02146 -3.13924 -3.08302 0.04562 0.12090 -3.03364 -0.05762 3.07269 3.02040 -0.13247 0.01722 3.13335 -0.00642 3.11933 0.00251 -3.12663 -3.09162 0.06066 3.09866 -0.05401 -0.30738 2.82314 -2.97341 0.19137 0.42717 -2.69124 0.13961 -3.01914 -3.12146 0.00298 -1.24732 0.91670 2.94351 2.03597 -2.08319 -0.05638 -0.00262 3.13557 3.02128 -0.12371 0.00115 -3.13698 0.00080 -3.12550 2.69191 -1.52883 0.64000 0.58959 2.65204 -1.46232 -1.48446 0.57800 2.74682 -0.61752 -2.68563 1.47792 1.50207 -0.56604 -2.68567 -2.72051 1.49456 -0.62508 -1.59667 2.61713 0.45387 0.35266 -1.71672 2.40321 2.49397 0.42459 -1.73867 3.06607 0.90342 -1.18298 -1.16111 2.95943 0.87303 1.00713 -1.15552 3.04127 -0.00668 -3.13442 -3.13772 0.01773 -0.04086 3.08950 3.08351 -0.06931 3.11808 -0.03956 -0.00239 3.12316 1.34854 -2.80394 -0.70453 -0.82386 1.30684 -2.87694 -2.85183 -0.72112 1.37829 -3.09617 -1.02264 1.11978 0.04152 2.11504 -2.02571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.008835 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.231767e-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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 24 25 25 25 26 27 28 28 29 29 29 15 17 14 36 16 37 18 40 23 28 50 15 19 20 19 22 39 20 21 22 23 22 24 41 24 25 26 26 27 15 16 30 31 17 32 18 33 34 35 21 38 23 27 28 42 43 29 44 45 46 47 48 49 1.4678 1.4937 1.4589 1.0007 1.4765 0.987 1.4715 0.9888 1.2599 1.486 0.9871 1.4645 1.3942 1.4255 1.3819 1.4203 1.0325 1.3359 1.4115 1.3218 1.4424 1.3877 1.404 1.0404 1.4173 1.4679 1.4149 1.3445 1.4074 1.5608 1.5509 1.1017 1.111 1.5426 1.1042 1.5415 1.1067 1.106 1.103 1.4051 1.0853 1.4773 1.3962 1.5453 1.1091 1.1041 1.4993 1.0838 1.1071 1.1019 1.101 1.1075 1.1082 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 14 16 18 28 15 15 19 19 19 22 20 22 22 22 24 24 24 25 26 2 2 2 15 15 16 1 1 1 7 7 14 3 3 3 14 14 17 1 1 1 16 16 18 4 4 4 17 17 34 7 7 8 7 7 9 9 9 19 8 8 10 5 5 10 11 11 12 12 12 12 28 28 42 12 12 13 13 13 24 6 6 6 25 25 45 26 26 26 47 47 48 1 2 3 4 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 17 36 37 40 50 19 20 20 22 39 39 21 23 24 41 41 25 26 26 27 15 16 30 16 30 30 7 14 31 14 31 31 14 17 32 17 32 32 16 18 33 18 33 33 17 34 35 34 35 35 8 21 21 9 38 38 19 23 23 10 11 11 10 21 21 12 27 27 28 42 43 42 43 43 13 29 29 24 44 44 25 45 46 45 46 46 47 48 49 48 49 49 109.1068 105.3131 110.8723 109.9695 111.1769 127.1254 126.9433 105.3911 114.9794 121.5818 123.3371 105.7535 122.801 124.9028 117.9036 115.5805 127.1387 106.4943 125.9778 106.8584 113.1821 111.7619 107.6073 102.3762 110.4309 111.5083 107.8455 105.4605 109.3554 114.1094 110.3646 109.5047 103.5406 113.1471 110.709 104.0649 113.4431 111.5636 106.9093 108.2074 108.0128 112.3614 110.8417 110.3194 109.3253 112.6137 106.0054 109.6294 110.9544 108.2723 128.9291 107.3143 123.7535 112.0533 121.1319 126.7985 109.4741 130.6704 119.8494 124.6587 112.2539 123.0841 120.9226 125.3009 113.773 118.975 134.7359 106.2793 115.187 110.1132 106.9193 109.1904 107.9038 107.1935 110.6237 123.9777 125.3982 109.744 123.1728 127.0767 111.967 109.6861 105.8708 109.7523 110.3512 109.1177 107.2208 112.8992 113.0125 107.9837 107.6372 107.855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 17 15 15 15 36 36 36 37 37 37 40 40 40 50 50 50 19 19 19 20 20 20 15 15 20 20 15 15 19 19 22 22 39 39 19 19 39 39 21 21 20 20 23 23 22 22 24 24 41 41 22 22 41 41 25 25 26 26 24 24 24 26 26 26 24 24 25 25 27 27 26 26 2 2 2 16 16 16 30 30 30 2 2 2 15 15 15 30 30 30 3 3 3 14 14 14 32 32 32 1 1 1 16 16 16 33 33 33 7 7 8 8 9 9 19 19 11 11 12 12 12 12 12 42 42 42 43 43 43 12 12 12 13 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 15 15 15 17 17 17 14 14 14 16 16 16 18 18 18 28 28 28 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 20 20 21 21 22 22 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 7 14 31 16 18 33 15 16 30 14 17 32 17 34 35 25 45 46 1 14 31 1 14 31 8 21 8 21 9 38 9 38 7 21 7 21 10 11 10 11 7 38 19 23 8 11 5 21 8 10 8 10 12 27 12 27 11 27 11 27 28 42 43 28 42 43 13 29 13 29 12 29 24 44 1 7 31 1 7 31 1 7 31 3 17 32 3 17 32 3 17 32 1 18 33 1 18 33 1 18 33 4 34 35 4 34 35 4 34 35 9 23 9 23 5 10 5 10 13 44 13 44 6 45 46 6 45 46 6 45 46 47 48 49 47 48 -144.2764 -21.9812 95.6856 1.0951 122.3329 -118.2376 -84.6772 30.2835 153.026 165.1979 -82.7896 43.2922 -90.4253 31.6964 149.9144 97.1959 -24.9004 -142.5035 161.9616 45.161 -78.639 -27.7213 -144.5219 91.6781 -7.717 172.924 -179.7023 0.9387 -173.2448 8.1257 -1.2402 -179.8697 -176.6471 2.6168 6.9028 -173.8332 -3.3031 176.0559 173.077 -7.5641 0.9935 179.5284 -0.3683 178.7139 0.1425 -179.1494 -177.1686 3.4779 177.571 -3.0583 -17.5878 161.7828 -170.4022 10.9114 24.4429 -154.2434 8.012 -172.9601 -178.8547 0.1732 -71.4953 52.4955 168.6274 116.6487 -119.3605 -3.2286 -0.1525 179.6502 173.0837 -7.1135 0.0672 -179.7322 0.0464 -179.0844 154.2059 -87.6221 36.6398 33.75 151.9219 -83.8162 -85.0855 33.0865 157.3484 -35.3625 -153.8627 84.6963 86.0734 -32.4269 -153.8679 -155.8531 85.6466 -35.7944 -91.462 149.9707 26.0261 20.2293 -98.338 137.7174 142.9134 24.3461 -99.5985 175.6623 51.7658 -67.7746 -66.5369 169.5666 50.0262 57.6975 -66.199 174.2605 -0.3886 -179.586 -179.7888 1.0137 -2.2951 177.0254 176.7074 -3.9722 178.6642 -2.2478 -0.1386 178.9495 77.2104 -160.7312 -40.4432 -47.2647 74.7937 -164.9183 -163.4555 -41.3971 78.8909 -177.3915 -58.5877 64.1657 2.382 121.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.21449999999976 AuxInfo=1/0/N:29,25,28,27,18,20,26,17,24,21,16,14,19,23,15,22,13,9,11,8,10,12,7,6,4,3,2,5,1/CRV:4.3,6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.2,18.2,21.2,28.1/rA:50OOOOO1ONNN2N2NNN2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s1s7s14;s3s14;s1s16;s4s17;s7s8;s7s9;s9s19;s8s10s11;s5s10s21;s11s12;s12;s12s13;s13s24;s6s25;s26;s14;s15;s16;s17;s18;s18;s2;s3;s20;s8;s4;s11;s25;s25;s27;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.385540 0.000000 3.186847 2.527286 0.000000 3.665414 5.293559 3.805933 0.000000 6.930284 7.449486 9.015644 8.338797 0.000000 7.607907 4.716447 7.012296 9.164391 7.450276 0.000000 2.343858 3.501855 4.609963 4.806515 4.674911 6.321330 0.000000 4.533547 3.536355 5.638854 6.597534 4.148379 4.095912 2.530298 0.000000 4.116084 5.737915 6.706626 5.782712 3.112163 7.706017 2.291907 3.636339 0.000000 6.455339 5.951616 7.930796 8.147793 2.290279 5.185126 4.136765 2.434371 3.785674 0.000000 6.859477 5.136966 7.498122 8.733549 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5.112445 3.394906 6.138483 3.677667 6.550987 2.913536 1.404005 1.417310 2.293044 6.370515 6.783683 7.823989 8.741825 9.328786 4.826136 7.011845 5.140441 2.475165 4.355842 0.000000 9.004520 5.650981 8.019407 10.618554 7.543977 2.512747 7.442693 5.002788 8.457013 5.240051 2.988933 1.467866 3.678157 6.848145 7.616257 8.036191 9.276082 10.003443 6.367255 8.601037 7.096567 4.355654 6.637476 2.583698 0.000000 10.344257 7.480848 10.017838 12.210020 6.955223 4.537555 8.397856 5.916900 8.763586 5.007378 3.595387 1.414855 1.344507 8.434879 8.971464 9.807842 10.849765 11.425080 7.093194 9.275374 7.354326 4.740539 6.417510 2.269199 2.568382 0.000000 9.030958 6.793721 9.363716 11.223217 4.785126 4.729837 6.874850 4.574419 6.841145 3.027023 2.584602 2.251146 1.407446 7.459761 7.724363 8.957248 9.749814 10.250515 5.495549 7.531305 5.462395 3.190495 4.356698 1.396226 3.679813 2.210470 0.000000 8.542504 5.081925 7.331557 9.650518 8.025137 1.485963 7.265157 4.982532 8.537833 5.679997 3.324536 2.544240 4.691619 6.229098 7.261991 7.261591 8.592948 9.195764 6.346971 8.517434 7.248100 4.623024 7.006938 3.334156 1.545282 3.666684 4.534214 0.000000 11.649825 8.580732 11.049035 13.347031 8.429777 5.352512 9.789756 7.289821 10.247146 6.503308 4.964911 2.573073 2.528021 9.631949 10.267132 10.928714 12.064739 12.654498 8.516745 10.721550 8.836315 6.184350 7.913487 3.717751 3.119231 1.499286 3.670237 4.157733 0.000000 2.876979 2.077200 3.330034 4.205114 6.394667 4.546344 2.647645 2.976711 4.614875 5.103099 4.708295 6.833703 8.245246 1.101747 2.202342 2.207302 2.912817 3.323732 2.996369 3.842599 4.200662 4.191313 5.224090 6.046970 6.723588 8.113335 7.057161 6.015814 9.338821 0.000000 2.114166 2.630863 2.877615 5.377482 6.457924 6.034529 2.124024 3.462416 4.174955 5.579752 5.597542 7.802959 9.192755 2.197274 1.110951 2.859342 2.964709 4.303849 3.019054 3.128121 4.119971 4.827057 5.376792 6.968600 7.624899 9.097049 7.954078 7.399786 10.349052 3.085974 0.000000 3.334194 3.002526 2.133669 2.631728 8.809791 5.778129 4.547305 5.225407 6.682757 7.511542 6.784964 8.629645 10.330242 2.233253 3.395299 1.104249 2.202492 2.616257 5.269627 5.618587 6.509980 6.493104 7.640792 8.103561 8.169918 9.984082 9.255279 7.211798 11.039241 2.474777 3.928124 0.000000 2.116187 4.403500 2.592907 2.699300 9.052376 7.920226 4.389728 6.151470 6.269447 8.337294 8.233983 10.379544 11.900106 3.314541 3.127024 2.195202 1.106653 2.187595 5.631913 4.952979 6.627545 7.560961 8.030099 9.635461 10.048589 11.726193 10.674178 9.387399 12.914868 3.948644 3.357794 2.822086 0.000000 2.632922 5.574794 4.659126 2.154112 8.630412 8.625586 4.539505 6.528868 5.798677 8.305133 8.628276 10.886974 12.086908 4.142978 3.926965 3.506137 2.178293 1.106037 5.750726 4.638625 6.399157 7.783320 7.779729 9.963165 10.829614 12.118986 10.795263 10.100860 13.403593 4.116101 4.705327 3.701730 2.562685 0.000000 2.782368 4.503433 4.190609 2.068089 7.971187 7.120051 4.049350 5.473732 5.547890 7.291156 7.335820 9.475772 10.726032 3.126606 3.497309 2.751842 2.192930 1.103024 4.968743 4.538684 5.779065 6.651318 7.011822 8.627425 9.407829 10.696920 9.498246 8.568944 11.933065 2.748730 4.469291 2.644273 3.106256 1.790250 0.000000 3.870653 1.000669 1.940849 5.436605 7.721195 4.206207 3.912830 3.683731 6.132135 6.081638 5.004377 6.722529 8.588566 1.975076 2.863114 2.426321 3.717013 4.912634 4.176787 5.284589 5.572074 4.898737 6.480261 6.314824 6.119485 8.129890 7.585055 5.557378 9.148439 2.840755 2.666308 2.995770 4.175809 5.774288 4.892473 0.000000 3.912085 3.461977 0.986950 3.966502 9.847612 6.601366 5.358761 6.100356 7.608876 8.523033 7.672479 9.401792 11.282067 3.257954 3.917046 2.047565 2.908738 4.039863 6.177924 6.437495 7.482468 7.437633 8.659754 9.004085 8.720235 10.812648 10.254006 7.943233 11.784130 4.106562 3.790425 2.335165 2.709769 4.889875 4.544867 2.764708 0.000000 2.591994 5.291974 5.659452 5.883503 5.292399 8.099599 2.193152 4.594788 2.167841 5.653891 6.854169 9.281027 10.012190 4.235229 2.880829 4.884986 4.019971 4.423797 3.274401 1.085340 3.251977 5.604175 4.677497 8.078140 9.586999 10.344475 8.615290 9.439337 11.782945 4.329639 3.380037 5.716557 4.554100 4.095524 4.409397 5.730822 6.428262 0.000000 4.349815 1.890167 4.354415 6.683497 5.196413 3.226338 2.808688 1.032492 4.410930 3.360498 2.552167 4.758953 6.231688 2.545835 2.944322 4.032504 4.896636 5.737448 2.114293 4.122375 3.389615 2.166824 3.939956 3.952102 4.713485 6.065684 5.064322 4.517322 7.328894 2.606032 3.144473 4.565348 5.718845 6.403023 5.287562 2.740820 5.290941 4.999359 0.000000 4.152012 6.166459 4.556579 0.988834 10.602615 9.124447 6.260813 7.878079 7.888183 9.928256 9.775615 11.824051 13.301941 4.967253 5.263615 3.711280 2.894643 2.033942 7.400076 6.679909 8.292914 9.183034 9.633646 11.116306 11.512433 13.129417 12.112518 10.569193 14.275589 5.074150 5.851241 3.436479 2.780654 2.298774 2.856455 6.106218 4.315739 6.220956 7.484595 0.000000 6.538103 3.591201 6.160730 8.360253 5.605236 1.764765 4.889774 2.467602 5.976310 3.278213 1.040447 2.598114 4.311577 4.505049 5.187917 5.872689 6.931614 7.577512 3.828357 6.046570 4.670845 2.087944 4.503050 2.077315 2.663404 3.938429 3.403492 2.582331 5.141321 4.255507 5.401369 6.106067 7.802004 8.322755 6.943032 4.349552 6.987989 7.025006 2.276028 9.252840 0.000000 8.545419 5.180447 7.468908 10.392139 7.413385 2.667748 7.022069 4.669152 8.126521 5.140997 2.956542 2.122358 4.246421 6.466093 7.120089 7.640318 8.865503 9.739039 6.011893 8.201602 6.807528 4.184455 6.460120 2.871443 1.109101 3.278671 4.055995 2.178241 3.899847 6.511470 6.984989 7.892518 9.560641 10.547590 9.245500 5.539786 8.185229 9.159906 4.300467 11.240101 2.643996 0.000000 10.071759 6.650177 8.933987 11.605185 8.464703 3.425692 8.534514 6.096230 9.523401 6.208467 4.042564 2.077765 3.919234 7.890667 8.681706 9.024185 10.305841 11.043415 7.456012 9.689583 8.153231 5.406185 7.623379 3.424625 1.104143 2.622616 4.282683 2.157793 2.597129 7.785040 8.648101 9.122036 11.051996 11.891680 10.453810 7.046340 9.587760 10.677290 5.797295 12.498671 3.765491 1.781353 0.000000 8.911553 7.095216 9.618313 11.253787 3.911886 5.479727 6.658156 4.592080 6.281473 2.571401 3.040942 3.307339 2.196547 7.582928 7.675472 9.113860 9.749599 10.188073 5.269350 7.122545 4.969434 3.176622 3.697542 2.224564 4.700720 3.244504 1.083803 5.474612 4.654264 7.136863 7.958417 9.465294 10.689665 10.632576 9.423571 7.933016 10.541923 8.199635 5.269986 12.118569 3.981579 4.986718 5.353142 0.000000 9.063451 5.464623 7.470657 9.945786 9.065589 2.131251 7.991295 5.822507 9.425905 6.714322 4.337990 3.454829 5.603890 6.695744 7.816840 7.555982 8.977035 9.624945 7.181399 9.303831 8.174080 5.605905 8.018247 4.378280 2.184036 4.457095 5.567659 1.107135 4.653731 6.582637 7.880011 7.440588 9.694041 10.586274 9.066466 5.771615 7.976569 10.178422 5.223037 10.840937 3.535926 2.612872 2.376907 6.537665 0.000000 8.980971 5.698978 7.968346 9.879539 8.125714 2.077945 7.667418 5.394223 8.802380 5.840909 3.638596 2.694756 4.503754 6.686124 7.763613 7.724958 9.011354 9.447791 6.707704 8.856944 7.507513 4.908903 7.175193 3.451668 2.187799 3.556633 4.450243 1.101913 3.992963 6.299838 8.035204 7.574815 9.875849 10.341243 8.720618 6.275864 8.570537 9.791288 5.053376 10.831255 3.004441 3.084237 2.626118 5.367183 1.799740 0.000000 12.447278 9.516097 12.021439 14.204831 8.672781 6.345768 10.494203 8.020552 10.752509 6.946320 5.700807 3.433805 2.604819 10.504659 11.076181 11.843856 12.924692 13.468630 9.175551 11.333978 9.353059 6.814624 8.303676 4.356355 4.180618 2.106535 3.959120 5.196356 1.101008 10.162655 11.186911 11.963720 13.801167 14.177261 12.711493 10.124442 12.779941 12.409552 8.162763 15.139146 6.000663 4.931519 3.695562 4.796978 5.723456 4.928620 0.000000 11.810335 8.626324 11.038841 13.205090 9.050713 5.162446 10.083059 7.591757 10.692131 7.028468 5.292366 2.928034 3.277058 9.680206 10.466631 10.894195 12.097406 12.618249 8.864193 11.085036 9.287134 6.584904 8.456960 4.168679 3.170213 2.183297 4.299437 3.835347 1.107548 9.339724 10.604244 10.895628 12.958352 13.420887 11.871661 9.183930 11.715935 12.127035 7.537144 14.150970 5.280532 4.120766 2.547791 5.304918 4.201196 3.487927 1.786579 0.000000 11.907201 8.729189 11.122139 13.708411 8.906823 5.609120 10.088052 7.595824 10.635211 6.955790 5.334331 2.964789 3.251935 9.883489 10.486441 11.146983 12.321071 13.026113 8.848303 11.059573 9.229440 6.567100 8.358420 4.189985 3.158816 2.185181 4.292027 4.377616 1.108193 9.708588 10.452975 11.307742 13.107283 13.792421 12.375681 9.197425 11.838881 12.109100 7.557397 14.612720 5.469953 3.710326 2.408624 5.284683 4.698979 4.457754 1.783166 1.790922 0.000000 6.826313 3.208394 5.297281 7.891638 7.843270 0.987066 5.918321 4.036084 7.598678 5.579154 3.399556 3.944203 6.113043 4.460606 5.601043 5.346666 6.748085 7.483482 5.306556 7.290580 6.481499 4.293268 6.660931 4.161346 3.015063 5.303434 5.539290 2.059637 6.039046 4.458588 5.680763 5.345093 7.461414 8.429157 7.002272 3.563240 5.891935 8.091086 3.238462 8.763710 2.386165 2.873133 3.835106 6.275376 2.258692 2.848641 7.076824 5.854750 6.151738 0.000000 0.2586185 0.0864578 0.0680489 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= 315 315 315 315 315 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 120967 LenC2= 18356 LenP2D= 55491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.25D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 316 316 316 316 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1454.47825074060 -1453.44218177238 1.036068968221 -1454.48945923105 -1.047277458669 -1454.99634012087 -0.506880889816 -1455.01454668258 -0.018206561712 -1455.03557108693 -0.021024404347 -1455.03805818499 -0.002487098068 -1455.03841937825 -0.000361193253 -1455.03863166974 -0.000212291495 -1455.03867910792 -0.000047438178 -1455.03868399854 -0.000004890622 -1455.03875412598 -0.000070127442 -1455.03876000583 -0.000005879849 -1455.03875803876 0.000001967074 -1455.03876040430 -0.000002365540 -1455.03876049550 -0.000000091206 -1455.03876049817 -0.000000002661 -1455.03876049835 -0.000000000182 -1455.03876049844 -0.000000000088 -1455.03876050 19 1.449274205475e+03 -9.072857219434e+03 3.333267716808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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. 2.28529093e+00 -6.82865870e+00 -2.55831402e-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 8 8 8 8 8 8 7 7 7 7 7 7 7 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 0.003764667 0.000252692 0.017978704 -0.015212777 -0.030574067 0.007567418 0.010785642 -0.026117045 0.000974774 0.009877567 -0.004115933 -0.026002624 -0.015393437 0.083190115 -0.001821053 0.028868094 0.004807619 -0.000802209 -0.010965634 0.011838836 -0.001527244 -0.001680419 0.015311055 0.003338436 0.007198063 0.005645149 0.001225042 -0.007322575 -0.008954204 -0.000039908 0.000912390 0.009381888 -0.013233229 -0.001526451 0.010502176 0.001333923 -0.008072913 -0.004037948 -0.001198171 -0.009876552 0.014921509 0.001272130 -0.004161332 0.010725678 0.005567794 0.008181600 0.010662451 -0.004268058 0.005527493 0.007684406 -0.002554698 -0.006824368 0.004949917 0.002373461 0.002253180 0.001610731 -0.001876641 -0.011611035 -0.010859198 -0.001315813 -0.001611055 -0.006785467 0.000680820 0.010589942 -0.015180977 0.005163686 0.017462573 -0.078377159 0.000950809 0.000748577 -0.004964355 0.004305790 -0.011135679 0.001882236 0.003476920 0.018122001 0.007254424 0.001891694 0.000379928 0.000856409 -0.000283310 -0.009071892 -0.000843298 -0.008933334 -0.013568707 0.001982770 -0.001980912 0.007566475 0.003392212 0.005501193 -0.005775093 0.000755370 -0.010195512 -0.000463099 0.003882288 0.006144167 -0.001765903 0.000787083 -0.011280061 -0.001226997 0.001347741 0.005173313 0.001088748 -0.002816891 0.006995740 -0.001874958 0.007017623 -0.005428592 0.000613294 -0.003772362 -0.000782249 0.002677391 0.001035943 0.001328171 -0.002378914 -0.006085570 -0.000214387 0.006625786 -0.002061524 -0.000760946 0.000098754 0.000750797 0.005485016 -0.001716248 -0.000559658 -0.005195415 0.004512687 0.006124875 -0.002629942 0.001550972 -0.002195740 0.001036600 -0.004114937 -0.002206690 -0.000640732 -0.008076401 -0.002515874 0.006000220 0.005596855 -0.000265923 0.000959890 -0.000707555 -0.005765917 -0.002642806 -0.001903936 -0.004351143 0.003720931 0.003036188 -0.005147052 0.005161200 0.083190115 0.012224936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1455.07013381429 -1455.07016805653 -0.000034242239 -1455.07016656058 0.000001495952 -1455.07016884892 -0.000002288341 -1455.07016884146 0.000000007462 -1455.07016889266 -0.000000051207 -1455.07016889454 -0.000000001873 -1455.07016889473 -0.000000000196 -1455.07016889477 -0.000000000042 -1455.07016889 9 1.448720313580e+03 -9.086488232495e+03 3.340366143240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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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-18.696718 -14.074459 -14.052170 -14.049016 -14.029441 -13.988636 -13.965084 -13.963505 -10.033805 -10.014294 -10.012199 -10.011512 -10.000813 -9.988828 -9.986587 -9.986405 -9.969700 -9.969342 -9.957043 -9.953942 -9.943644 -9.916950 -9.899261 -9.884989 -1.017967 -0.991823 -0.979540 -0.976508 -0.968875 -0.954547 -0.932332 -0.917065 -0.899409 -0.850677 -0.826341 -0.806137 -0.794423 -0.760782 -0.730765 -0.714546 -0.698081 -0.684211 -0.657362 -0.632117 -0.613162 -0.607445 -0.597550 -0.591161 -0.579451 -0.557898 -0.546704 -0.535506 -0.529115 -0.519744 -0.517133 -0.504840 -0.489322 -0.483788 -0.480936 -0.474488 -0.463775 -0.458907 -0.446517 -0.439026 -0.435642 -0.429091 -0.425199 -0.421716 -0.412807 -0.411190 -0.402402 -0.392293 -0.387339 -0.384653 -0.375487 -0.365059 -0.361548 -0.354735 -0.351202 -0.350315 -0.339822 -0.338067 -0.332683 -0.328333 -0.321219 -0.316867 -0.314322 -0.292213 -0.286563 -0.284471 -0.276534 -0.274813 -0.252532 -0.239820 -0.230422 -0.215660 -0.211798 -0.198360 -0.192296 -0.180802 -0.163431 -0.156970 -0.039489 -0.036947 -0.024134 -0.016402 -0.011576 -0.005943 0.005432 0.014496 0.036018 0.045978 0.052190 0.056598 0.060623 0.067133 0.074612 0.075027 0.080947 0.082239 0.084336 0.087657 0.100852 0.106908 0.110431 0.110631 0.116504 0.120321 0.128570 0.132066 0.135180 0.138367 0.144160 0.148558 0.152968 0.156888 0.162987 0.168283 0.175283 0.178174 0.181212 0.181956 0.184192 0.190580 0.197395 0.205474 0.209544 0.214873 0.222565 0.227009 0.231764 0.233295 0.237993 0.243053 0.245821 0.251065 0.253899 0.260661 0.266502 0.273987 0.286030 0.289709 0.295197 0.296748 0.303075 0.304719 0.306910 0.310318 0.313711 0.317333 0.324396 0.328856 0.337381 0.340049 0.348185 0.352175 0.353977 0.362979 0.367216 0.370849 0.378744 0.380503 0.382661 0.385465 0.389646 0.400086 0.403830 0.417556 0.424355 0.426641 0.432327 0.441491 0.450256 0.454473 0.457600 0.461836 0.470495 0.478776 0.485224 0.494241 0.502639 0.507427 0.515954 0.528394 0.539193 0.553069 0.562185 0.571395 0.583140 0.598049 0.607231 0.616832 0.621847 0.626976 0.630636 0.644242 0.648061 0.657650 0.663162 0.673502 0.677229 0.704664 0.708971 0.712154 0.735047 0.748064 0.749680 0.768615 0.770460 0.777299 0.782113 0.787338 0.793685 0.804816 0.807757 0.820316 0.832862 0.843304 0.849930 0.853057 0.855190 0.859433 0.872565 0.878364 0.895067 0.905727 0.915176 0.924909 0.930129 0.934391 0.944895 0.949984 0.957807 0.972349 0.976923 0.984419 0.999809 1.001108 1.007641 1.020849 1.032478 1.035269 1.053934 1.059448 1.060798 1.067353 1.087582 1.094396 1.103423 1.115738 1.125003 1.135085 1.150813 1.164632 1.172414 1.184551 1.204574 1.229451 1.247503 1.267073 1.284565 1.310724 1.327752 1.333223 1.360112 1.380004 1.436770 1.460149 1.473410 1.491079 1.532936 1.562996 1.591797 1.638241 1.670410 1.731829 1.762492 1.791303 22.356201 22.396548 22.432782 22.441825 22.451272 22.461268 22.478594 22.510696 22.521937 22.571640 22.575929 22.578770 22.591433 22.637191 22.675690 22.713596 31.472709 31.494349 31.499464 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 1.13241 0.85929 0.94704 0.92740 1.00607 1.15907 1.23712 0.23817 0.38525 0.38829 1.13228 0.85955 0.93536 0.92477 1.10706 1.07653 1.27195 0.39668 0.32691 0.47012 1.13229 0.85957 0.93502 0.92346 1.21758 1.04832 1.18688 0.46938 0.29319 0.43935 1.13236 0.85951 0.94607 0.90736 1.02806 1.18537 1.22195 0.24808 0.43960 0.47461 1.13254 0.85915 0.97729 0.85753 1.30412 1.05615 1.00814 0.42370 0.23697 0.35960 1.13231 0.85958 0.93859 0.91032 0.99225 1.15113 1.30558 0.26362 0.40237 0.52515 1.15919 0.83096 0.82738 0.71169 0.96522 0.97625 1.15157 0.09491 0.10284 0.41485 1.15905 0.83119 0.81808 0.74765 0.96250 1.00994 1.17364 0.11598 0.20709 0.45440 1.15987 0.83019 0.89512 0.77834 0.89765 1.12588 0.86555 -0.05444 0.25249 0.27730 1.15967 0.83039 0.87696 0.73198 1.12543 0.90964 0.92140 0.31163 -0.09530 0.29072 1.15903 0.83122 0.81492 0.74394 0.95625 1.04156 1.15475 0.11962 0.21212 0.41994 1.15920 0.83102 0.82415 0.73149 0.98240 0.95048 1.15261 0.12082 0.09913 0.42349 1.15984 0.83027 0.89123 0.76276 1.04802 0.98486 0.86780 0.17513 0.07590 0.29893 1.17442 0.81398 0.74253 0.56848 0.79913 0.84758 0.91193 0.06043 0.07314 0.17446 1.17447 0.81407 0.75147 0.55744 0.72351 0.83723 0.96489 0.01938 0.06298 0.11710 1.17443 0.81400 0.74165 0.60708 0.88890 0.79332 0.86848 0.07456 0.09189 0.13300 1.17450 0.81395 0.75185 0.53558 0.90057 0.79558 0.84132 0.07919 0.08394 0.06677 1.17442 0.81420 0.74647 0.62572 0.91261 0.83171 0.84058 0.23722 0.09935 0.10954 1.17422 0.81409 0.76223 0.18894 0.80694 0.92547 0.87523 -0.07512 -0.00862 0.19125 1.17440 0.81417 0.77629 0.44034 0.96521 0.76432 0.84034 0.13353 0.10390 0.22403 1.17425 0.81402 0.75125 0.44479 0.89455 0.85560 0.87399 -0.00850 0.11825 0.24094 1.17437 0.81435 0.77760 0.19072 0.81735 0.89778 0.83067 0.11472 0.04785 0.16566 1.17451 0.81401 0.78750 0.26444 0.88144 0.85683 0.75855 0.23037 0.04374 0.17406 1.17429 0.81429 0.76155 0.21287 0.81758 0.86630 0.89812 -0.09081 -0.07848 0.21808 1.17428 0.81428 0.73301 0.63688 0.94694 0.78892 0.91744 0.16087 0.09293 0.13818 1.17437 0.81427 0.77069 0.26087 0.81618 0.87436 0.86111 -0.03707 0.05339 0.21699 1.17433 0.81420 0.75691 0.52357 0.81520 0.96412 0.83640 0.07413 0.20603 0.23782 1.17445 0.81424 0.74722 0.61019 0.69598 0.93871 0.93711 0.06192 0.18647 0.15674 1.17417 0.81435 0.72311 0.70755 0.89729 0.92605 0.91798 0.20222 0.23816 0.18856 0.51285 0.18810 0.51134 0.23547 0.51126 0.20702 0.51418 0.23933 0.51191 0.24832 0.51436 0.25165 0.46018 0.14733 0.47961 0.14298 0.50953 0.20822 0.46946 0.15466 0.48711 0.15685 0.46788 0.16399 0.50909 0.25074 0.51173 0.25277 0.50583 0.18242 0.51425 0.27319 0.51134 0.23389 0.50394 0.21816 0.50831 0.27335 0.50800 0.26987 0.48310 0.14762 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 O O O O O O N N N N N N N 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 -0.280124 -0.501210 -0.505034 -0.442968 -0.215179 -0.480906 -0.234870 -0.479509 -0.027945 -0.062519 -0.453345 -0.274784 -0.094737 -0.166092 -0.022537 -0.187308 -0.043259 -0.391826 0.345384 -0.236538 -0.159148 0.168927 0.014564 0.406219 -0.403722 0.194835 -0.402707 -0.323021 -0.789450 0.299053 0.253184 0.281718 0.246491 0.239771 0.233999 0.392494 0.377409 0.282245 0.375881 0.356041 0.368129 0.240169 0.235508 0.311753 0.212554 0.254776 0.277897 0.218338 0.222127 0.369276 0.00000 3.89828070e+00 -7.81045275e+00 -1.34769720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9084 -19.8522 -3.4255 22.4504 -133.2623 -186.1665 -179.9702 18.1062 3.2947 -17.9094 33.2040 -19.7002 -13.5039 18.1062 3.2947 -17.9094 464.9181 -327.4749 -127.6983 35.7023 -253.7815 -91.4845 -7.4550 -24.8873 -121.6364 -12.4744 -12237.1297 -4479.3411 -1228.1215 263.8412 -135.9057 -57.3938 -958.8593 100.6745 -707.6447 -2736.7706 -2758.7256 -1001.3884 -235.1144 53.0652 59.3291 0 -1455.0701689 8.951E-9 3.336E-5 24.6863919,-14.64659,-10.0398019,13.4615382,2.4495077,-13.3152292 C01 [X(C16H21N7O6)] 3.8982807 -7.8104528 -1.3476972 @ 0.000083831 0.000000032 0.000011324 -0.000001123 0.000020901 -0.000050001 -0.000029367 -0.000060864 0.000092818 -0.000015468 -0.000000958 -0.000024180 -0.000016455 0.000052544 0.000044716 -0.000021362 0.000033404 -0.000053292 -0.000079733 -0.000077407 -0.000018546 0.000006689 -0.000015681 -0.000028962 0.000025198 -0.000026808 0.000051417 -0.000016356 0.000002805 0.000033671 -0.000027916 -0.000002273 -0.000021350 -0.000067278 -0.000001905 -0.000036812 0.000002419 0.000005374 -0.000021226 -0.000069252 -0.000070100 0.000063692 -0.000042849 0.000018750 0.000037898 0.000059917 0.000148276 -0.000105386 -0.000031824 -0.000049597 0.000004276 0.000012758 -0.000005838 0.000011398 0.000041901 0.000025297 -0.000012850 0.000018555 0.000052609 -0.000025804 -0.000027764 -0.000005925 0.000022816 0.000017605 -0.000038309 0.000009511 0.000030243 -0.000058903 -0.000127642 0.000033962 -0.000002177 0.000055271 -0.000011788 -0.000014908 0.000026010 0.000038101 0.000011858 0.000014787 0.000005810 -0.000001152 -0.000010276 0.000040297 -0.000016133 0.000014639 -0.000021064 0.000002436 -0.000001196 -0.000002107 0.000014170 0.000008942 0.000017328 0.000024344 -0.000018940 -0.000010177 -0.000016138 0.000008555 0.000003135 0.000014887 -0.000011048 -0.000001474 -0.000000036 -0.000001512 0.000005695 -0.000010485 -0.000013834 0.000007661 0.000020342 0.000006974 0.000018183 -0.000010328 -0.000011408 0.000008478 -0.000006601 -0.000009574 -0.000002590 0.000016397 0.000008664 -0.000003502 -0.000003057 0.000014550 -0.000004883 0.000019851 -0.000005127 0.000007256 0.000014479 -0.000002134 0.000007612 0.000003057 0.000014527 0.000001854 0.000005127 0.000006277 -0.000002205 0.000000240 -0.000018193 0.000000156 0.000013217 0.000013333 0.000006118 -0.000000515 0.000004049 0.000003070 -0.000001248 0.000003227 0.000005085 -0.000000912 0.000003184 -0.000002380 -0.000022136 0.000042765 386.21449999999976 AuxInfo=1/0/N:29,25,28,27,18,20,26,17,24,21,16,14,19,23,15,22,13,9,11,8,10,12,7,6,4,3,2,5,1/CRV:4.3,6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.2,18.2,21.2,28.1/rA:50OOOOO1ONNN2N2NNN2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s1s7s14;s3s14;s1s16;s4s17;s7s8;s7s9;s9s19;s8s10s11;s5s10s21;s11s12;s12;s12s13;s13s24;s6s25;s26;s14;s15;s16;s17;s18;s18;s2;s3;s20;s8;s4;s11;s25;s25;s27;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000189287 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H21N7O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.21449999999976 0 1 AuxInfo=1/0/N:29,25,28,27,18,20,26,17,24,21,16,14,19,23,15,22,13,9,11,8,10,12,7,6,4,3,2,5,1/CRV:4.3,6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.2,18.2,21.2,28.1/rA:50OOOOO1ONNN2N2NNN2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s1s7s14;s3s14;s1s16;s4s17;s7s8;s7s9;s9s19;s8s10s11;s5s10s21;s11s12;s12;s12s13;s13s24;s6s25;s26;s14;s15;s16;s17;s18;s18;s2;s3;s20;s8;s4;s11;s25;s25;s27;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20054.inp" -scrdir="/scratch/" chk=000189287-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 000189287 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 16 16 16 16 16 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000055 0.082777 0.024331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2842.3315617832 332 780 332 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.21449999999976 AuxInfo=1/0/N:29,25,28,27,18,20,26,17,24,21,16,14,19,23,15,22,13,9,11,8,10,12,7,6,4,3,2,5,1/CRV:4.3,6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.2,18.2,21.2,28.1/rA:50OOOOO1ONNN2N2NNN2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s1s7s14;s3s14;s1s16;s4s17;s7s8;s7s9;s9s19;s8s10s11;s5s10s21;s11s12;s12;s12s13;s13s24;s6s25;s26;s14;s15;s16;s17;s18;s18;s2;s3;s20;s8;s4;s11;s25;s25;s27;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687707 0.000000 3.244248 2.581799 0.000000 3.754556 5.402516 4.083148 0.000000 6.969230 6.905365 8.878036 9.925590 0.000000 7.080985 3.651598 5.948739 8.211734 7.322498 0.000000 2.370024 3.302697 4.434913 5.656106 4.687455 5.926519 0.000000 4.499474 2.821086 5.140246 7.087040 4.169346 3.820239 2.504976 0.000000 4.155503 5.456818 6.703383 7.357978 3.125866 7.383538 2.290584 3.624495 0.000000 6.455919 5.227340 7.558792 9.134724 2.352765 5.018835 4.139762 2.428970 3.818867 0.000000 6.757689 4.214386 6.787871 8.902229 4.734870 2.771222 4.827322 2.331461 5.529681 2.382328 0.000000 9.078464 6.090483 8.613534 10.915276 6.514324 3.206741 7.243214 4.738643 7.877388 4.317231 2.430625 0.000000 10.337118 7.852378 10.428884 12.392167 6.076222 5.291663 8.229582 5.860023 8.245438 4.428641 3.683766 2.269271 0.000000 2.410794 1.458931 2.378603 4.206237 6.745969 4.750932 2.539333 3.112196 4.774479 5.452082 4.980751 7.096706 8.638170 0.000000 1.467845 2.521341 3.010463 4.692829 6.103559 5.836020 1.464539 3.151482 3.696299 5.266104 5.392768 7.694759 9.004900 1.560752 0.000000 2.439491 2.492316 1.476504 3.037368 8.192398 5.796426 3.723224 4.659998 5.929890 6.997994 6.450265 8.441649 10.094603 1.550927 2.424652 0.000000 1.493730 3.714802 2.519961 2.458187 8.203621 7.110251 3.594074 5.279474 5.528175 7.432880 7.349556 9.526478 10.984951 2.438789 2.412714 1.542567 0.000000 2.458918 4.729260 3.816754 1.471485 8.570497 7.721737 4.313837 5.998015 5.911933 7.946662 7.986551 10.156996 11.491951 3.346221 3.503074 2.562213 1.541476 0.000000 3.706280 3.390516 5.210514 6.696171 3.671752 5.140267 1.394229 1.381919 2.299767 2.761374 3.581404 6.006762 6.860889 3.113933 2.559996 4.571311 4.774825 5.427097 0.000000 2.848011 4.720959 5.574048 6.200017 4.367608 7.227783 1.425528 3.601958 1.335888 4.571711 5.814130 8.236265 8.928393 3.837427 2.585841 4.803142 4.263841 4.748235 2.242989 0.000000 4.560782 4.794973 6.524745 7.636143 2.433319 6.183100 2.254787 2.457952 1.411523 2.445611 4.148517 6.471977 6.866802 4.431490 3.679922 5.820134 5.790612 6.274635 1.405050 2.191095 0.000000 5.859731 4.044630 6.491685 8.358160 3.560135 3.804747 3.713320 1.420304 4.156844 1.321850 1.387671 3.733113 4.520654 4.474158 4.548880 6.019596 6.663844 7.278252 2.363191 4.537995 2.765518 0.000000 5.996664 5.652856 7.687951 8.922124 1.259893 6.192249 3.654328 2.911268 2.625445 1.442385 3.718122 5.757913 5.739738 5.550052 5.010170 7.029493 7.160733 7.607538 2.494592 3.644237 1.477344 2.427648 0.000000 8.141203 5.564120 8.140736 10.223574 5.112446 3.394906 6.138483 3.677667 6.550987 2.913536 1.404006 1.417310 2.293045 6.370516 6.783683 7.823990 8.741825 9.328787 4.826136 7.011845 5.140441 2.475165 4.355841 0.000000 9.004521 5.650982 8.019407 10.618553 7.543978 2.512747 7.442693 5.002788 8.457013 5.240051 2.988933 1.467866 3.678158 6.848145 7.616257 8.036192 9.276083 10.003443 6.367255 8.601037 7.096568 4.355654 6.637476 2.583698 0.000000 10.344257 7.480848 10.017838 12.210019 6.955223 4.537555 8.397856 5.916900 8.763585 5.007377 3.595387 1.414854 1.344508 8.434879 8.971464 9.807842 10.849765 11.425079 7.093194 9.275374 7.354326 4.740538 6.417510 2.269199 2.568382 0.000000 9.030958 6.793721 9.363717 11.223217 4.785127 4.729837 6.874850 4.574419 6.841144 3.027023 2.584602 2.251146 1.407447 7.459761 7.724362 8.957249 9.749814 10.250515 5.495548 7.531305 5.462395 3.190495 4.356698 1.396226 3.679813 2.210470 0.000000 8.542505 5.081926 7.331558 9.650518 8.025138 1.485964 7.265158 4.982532 8.537833 5.679997 3.324537 2.544240 4.691620 6.229099 7.261991 7.261592 8.592949 9.195764 6.346972 8.517434 7.248100 4.623025 7.006938 3.334157 1.545282 3.666684 4.534214 0.000000 11.649826 8.580733 11.049035 13.347031 8.429778 5.352513 9.789756 7.289822 10.247146 6.503308 4.964911 2.573073 2.528021 9.631950 10.267132 10.928714 12.064739 12.654498 8.516745 10.721551 8.836316 6.184351 7.913487 3.717751 3.119231 1.499287 3.670237 4.157733 0.000000 2.876979 2.077200 3.330034 4.205113 6.394667 4.546344 2.647645 2.976711 4.614875 5.103099 4.708295 6.833704 8.245246 1.101747 2.202342 2.207302 2.912817 3.323732 2.996369 3.842600 4.200662 4.191314 5.224090 6.046971 6.723588 8.113335 7.057161 6.015815 9.338821 0.000000 2.114166 2.630863 2.877615 5.377482 6.457924 6.034528 2.124024 3.462416 4.174956 5.579752 5.597542 7.802959 9.192755 2.197274 1.110951 2.859342 2.964710 4.303849 3.019055 3.128121 4.119971 4.827057 5.376792 6.968600 7.624899 9.097049 7.954078 7.399787 10.349053 3.085974 0.000000 3.334194 3.002526 2.133669 2.631728 8.809791 5.778128 4.547305 5.225407 6.682757 7.511542 6.784964 8.629645 10.330242 2.233253 3.395300 1.104249 2.202493 2.616257 5.269627 5.618587 6.509979 6.493104 7.640792 8.103561 8.169918 9.984081 9.255279 7.211798 11.039240 2.474776 3.928124 0.000000 2.116187 4.403499 2.592906 2.699300 9.052375 7.920225 4.389727 6.151470 6.269447 8.337294 8.233983 10.379544 11.900106 3.314540 3.127024 2.195201 1.106652 2.187596 5.631913 4.952979 6.627544 7.560961 8.030098 9.635461 10.048589 11.726193 10.674177 9.387399 12.914868 3.948643 3.357794 2.822086 0.000000 2.632922 5.574794 4.659126 2.154112 8.630412 8.625586 4.539505 6.528868 5.798677 8.305134 8.628276 10.886974 12.086909 4.142978 3.926966 3.506137 2.178293 1.106037 5.750727 4.638625 6.399158 7.783321 7.779729 9.963166 10.829614 12.118986 10.795263 10.100861 13.403594 4.116102 4.705328 3.701730 2.562685 0.000000 2.782368 4.503433 4.190609 2.068089 7.971187 7.120050 4.049350 5.473732 5.547890 7.291156 7.335820 9.475772 10.726032 3.126606 3.497309 2.751842 2.192930 1.103024 4.968743 4.538684 5.779065 6.651318 7.011822 8.627426 9.407829 10.696920 9.498246 8.568944 11.933065 2.748730 4.469291 2.644273 3.106256 1.790250 0.000000 3.870653 1.000669 1.940849 5.436604 7.721195 4.206206 3.912830 3.683730 6.132135 6.081638 5.004377 6.722529 8.588566 1.975075 2.863114 2.426321 3.717014 4.912633 4.176787 5.284588 5.572074 4.898736 6.480260 6.314824 6.119485 8.129890 7.585055 5.557378 9.148439 2.840754 2.666308 2.995770 4.175808 5.774288 4.892472 0.000000 3.912085 3.461976 0.986950 3.966502 9.847612 6.601365 5.358761 6.100356 7.608877 8.523033 7.672479 9.401793 11.282067 3.257954 3.917047 2.047565 2.908739 4.039864 6.177925 6.437494 7.482468 7.437633 8.659754 9.004085 8.720235 10.812648 10.254006 7.943234 11.784130 4.106562 3.790425 2.335165 2.709769 4.889875 4.544867 2.764708 0.000000 2.591994 5.291974 5.659452 5.883503 5.292398 8.099599 2.193152 4.594788 2.167841 5.653891 6.854168 9.281027 10.012189 4.235229 2.880829 4.884987 4.019971 4.423797 3.274401 1.085340 3.251976 5.604175 4.677497 8.078140 9.586999 10.344475 8.615290 9.439337 11.782945 4.329639 3.380037 5.716557 4.554100 4.095524 4.409397 5.730822 6.428262 0.000000 4.349816 1.890168 4.354415 6.683497 5.196413 3.226337 2.808688 1.032491 4.410930 3.360498 2.552166 4.758952 6.231688 2.545836 2.944322 4.032505 4.896637 5.737448 2.114293 4.122375 3.389615 2.166823 3.939955 3.952101 4.713485 6.065684 5.064322 4.517323 7.328894 2.606032 3.144474 4.565348 5.718845 6.403024 5.287562 2.740820 5.290941 4.999359 0.000000 4.152012 6.166459 4.556579 0.988834 10.602615 9.124446 6.260813 7.878079 7.888183 9.928256 9.775615 11.824051 13.301941 4.967252 5.263615 3.711280 2.894642 2.033942 7.400077 6.679909 8.292913 9.183034 9.633646 11.116306 11.512432 13.129416 12.112517 10.569193 14.275589 5.074149 5.851241 3.436480 2.780654 2.298774 2.856455 6.106218 4.315739 6.220956 7.484595 0.000000 6.538103 3.591201 6.160731 8.360253 5.605236 1.764765 4.889774 2.467602 5.976310 3.278212 1.040447 2.598115 4.311578 4.505049 5.187917 5.872690 6.931614 7.577512 3.828357 6.046569 4.670845 2.087944 4.503050 2.077315 2.663404 3.938429 3.403492 2.582332 5.141321 4.255507 5.401369 6.106067 7.802004 8.322755 6.943032 4.349551 6.987989 7.025006 2.276028 9.252840 0.000000 8.545419 5.180447 7.468909 10.392138 7.413385 2.667748 7.022069 4.669151 8.126520 5.140996 2.956542 2.122358 4.246421 6.466093 7.120089 7.640318 8.865503 9.739038 6.011892 8.201601 6.807528 4.184454 6.460119 2.871443 1.109100 3.278671 4.055995 2.178240 3.899847 6.511470 6.984989 7.892517 9.560640 10.547590 9.245500 5.539786 8.185229 9.159905 4.300466 11.240100 2.643996 0.000000 10.071760 6.650178 8.933988 11.605185 8.464703 3.425692 8.534515 6.096230 9.523401 6.208466 4.042564 2.077765 3.919234 7.890668 8.681707 9.024186 10.305842 11.043415 7.456012 9.689584 8.153231 5.406185 7.623378 3.424625 1.104143 2.622615 4.282683 2.157794 2.597129 7.785041 8.648101 9.122036 11.051996 11.891681 10.453811 7.046341 9.587761 10.677290 5.797295 12.498671 3.765491 1.781354 0.000000 8.911554 7.095217 9.618314 11.253787 3.911887 5.479727 6.658156 4.592080 6.281473 2.571401 3.040942 3.307339 2.196547 7.582928 7.675472 9.113860 9.749600 10.188072 5.269349 7.122546 4.969434 3.176622 3.697542 2.224564 4.700720 3.244504 1.083803 5.474613 4.654264 7.136864 7.958418 9.465294 10.689665 10.632577 9.423571 7.933016 10.541923 8.199635 5.269986 12.118568 3.981579 4.986718 5.353141 0.000000 9.063451 5.464623 7.470657 9.945785 9.065589 2.131251 7.991295 5.822506 9.425905 6.714322 4.337990 3.454829 5.603890 6.695744 7.816840 7.555982 8.977035 9.624944 7.181398 9.303831 8.174079 5.605905 8.018246 4.378280 2.184035 4.457095 5.567659 1.107134 4.653731 6.582636 7.880010 7.440587 9.694041 10.586274 9.066466 5.771615 7.976569 10.178421 5.223037 10.840936 3.535926 2.612872 2.376908 6.537665 0.000000 8.980971 5.698978 7.968345 9.879538 8.125715 2.077945 7.667418 5.394222 8.802380 5.840909 3.638596 2.694756 4.503755 6.686124 7.763613 7.724958 9.011354 9.447790 6.707704 8.856944 7.507513 4.908903 7.175192 3.451668 2.187799 3.556633 4.450243 1.101913 3.992963 6.299838 8.035204 7.574814 9.875849 10.341243 8.720618 6.275864 8.570537 9.791288 5.053376 10.831254 3.004442 3.084236 2.626119 5.367184 1.799740 0.000000 12.447278 9.516097 12.021439 14.204831 8.672781 6.345768 10.494202 8.020552 10.752508 6.946319 5.700806 3.433805 2.604819 10.504659 11.076181 11.843856 12.924692 13.468629 9.175551 11.333978 9.353059 6.814624 8.303675 4.356355 4.180617 2.106535 3.959119 5.196355 1.101008 10.162655 11.186910 11.963719 13.801166 14.177261 12.711493 10.124442 12.779941 12.409551 8.162762 15.139146 6.000663 4.931518 3.695562 4.796977 5.723456 4.928621 0.000000 11.810335 8.626324 11.038840 13.205090 9.050714 5.162445 10.083059 7.591757 10.692130 7.028467 5.292366 2.928033 3.277058 9.680207 10.466630 10.894195 12.097406 12.618248 8.864192 11.085036 9.287134 6.584904 8.456959 4.168678 3.170212 2.183297 4.299437 3.835346 1.107548 9.339724 10.604244 10.895627 12.958351 13.420887 11.871660 9.183929 11.715934 12.127035 7.537143 14.150969 5.280531 4.120765 2.547791 5.304917 4.201195 3.487927 1.786579 0.000000 11.907201 8.729190 11.122140 13.708411 8.906823 5.609121 10.088052 7.595824 10.635211 6.955790 5.334331 2.964789 3.251935 9.883489 10.486441 11.146983 12.321072 13.026113 8.848303 11.059573 9.229441 6.567101 8.358420 4.189985 3.158816 2.185181 4.292027 4.377616 1.108193 9.708588 10.452975 11.307742 13.107283 13.792422 12.375681 9.197425 11.838882 12.109100 7.557397 14.612720 5.469953 3.710326 2.408624 5.284683 4.698979 4.457754 1.783166 1.790922 0.000000 6.826314 3.208395 5.297282 7.891638 7.843270 0.987066 5.918322 4.036084 7.598678 5.579155 3.399556 3.944203 6.113043 4.460607 5.601044 5.346666 6.748086 7.483481 5.306557 7.290580 6.481499 4.293268 6.660931 4.161346 3.015063 5.303434 5.539291 2.059638 6.039046 4.458588 5.680763 5.345093 7.461413 8.429157 7.002272 3.563240 5.891935 8.091086 3.238462 8.763709 2.386166 2.873133 3.835107 6.275377 2.258691 2.848641 7.076824 5.854749 6.151738 0.000000 C16H21N7O6 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 0 386.21449999999976 AuxInfo=1/0/N:29,25,28,27,18,20,26,17,24,21,16,14,19,23,15,22,13,9,11,8,10,12,7,6,4,3,2,5,1/CRV:4.3,6.3,7.3,9.3,10.3,13.3,14.3,16.3,17.2,18.2,21.2,28.1/rA:50OOOOO1ONNN2N2NNN2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s2;s1s7s14;s3s14;s1s16;s4s17;s7s8;s7s9;s9s19;s8s10s11;s5s10s21;s11s12;s12;s12s13;s13s24;s6s25;s26;s14;s15;s16;s17;s18;s18;s2;s3;s20;s8;s4;s11;s25;s25;s27;s28;s28;s29;s29;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2586185 0.0864578 0.0680489 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= 120967 LenC2= 18356 LenP2D= 55491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.25D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 316 316 316 316 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1454.53272185767 -1453.44814654700 1.084575310665 -1454.50286085646 -1.054714309458 -1454.93765071206 -0.434789855599 -1455.02858540135 -0.090934689289 -1455.06002831268 -0.031442911330 -1455.06894466249 -0.008916349818 -1455.07005956731 -0.001114904820 -1455.07024660204 -0.000187034729 -1455.07026807659 -0.000021474543 -1455.07013562567 0.000132450921 -1455.07014127885 -0.000005653190 -1455.07013699732 0.000004281532 -1455.07014263719 -0.000005639862 -1455.07014288764 -0.000000250458 -1455.07014289497 -0.000000007321 -1455.07014289539 -0.000000000420 -1455.07014289546 -0.000000000076 -1455.07014289549 -0.000000000029 -1455.07014290 19 1.448720402362e+03 -9.086488016147e+03 3.340365909107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 402653184 MDV= 402426527 LenX= 402426527 LenY= 402315862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652348 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= 640000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 5.84D+02 1.08D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.68D+02 3.02D+00. 150 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.50D+00 9.15D-02. 150 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.24D-03 2.21D-03. 118 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.41D-07 3.05D-05. 18 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 2.18D-11 3.70D-07. 2 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 3.95D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 738 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.274 -12.711 275.484 8.773 15.017 140.164 548.629 3.275 549.178 29.729 49.692 237.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11468.500S 2017-10-24T18:05:04.000+02:00 -18.83125 -18.82116 -18.81455 -18.81325 -18.80368 -18.69672 -14.07445 -14.05217 -14.04903 -14.02944 -13.98864 -13.96509 -13.96351 -10.03381 -10.01430 -10.01220 -10.01152 -10.00081 -9.98882 -9.98657 -9.98641 -9.96970 -9.96934 -9.95705 -9.95394 -9.94365 -9.91694 -9.89926 -9.88498 -1.01797 -0.99183 -0.97954 -0.97650 -0.96888 -0.95455 -0.93234 -0.91707 -0.89941 -0.85068 -0.82634 -0.80614 -0.79442 -0.76079 -0.73077 -0.71454 -0.69808 -0.68421 -0.65737 -0.63212 -0.61316 -0.60745 -0.59755 -0.59116 -0.57945 -0.55790 -0.54671 -0.53551 -0.52912 -0.51974 -0.51713 -0.50484 -0.48933 -0.48379 -0.48094 -0.47449 -0.46378 -0.45891 -0.44651 -0.43903 -0.43565 -0.42909 -0.42520 -0.42172 -0.41281 -0.41119 -0.40240 -0.39229 -0.38734 -0.38465 -0.37549 -0.36506 -0.36155 -0.35474 -0.35121 -0.35031 -0.33982 -0.33807 -0.33268 -0.32833 -0.32122 -0.31687 -0.31432 -0.29222 -0.28656 -0.28447 -0.27653 -0.27482 -0.25254 -0.23982 -0.23042 -0.21566 -0.21180 -0.19836 -0.19230 -0.18080 -0.16343 -0.15697 -0.03949 -0.03695 -0.02414 -0.01641 -0.01157 -0.00594 0.00544 0.01450 0.03603 0.04598 0.05219 0.05659 0.06062 0.06713 0.07461 0.07503 0.08093 0.08224 0.08431 0.08765 0.10085 0.10691 0.11043 0.11063 0.11650 0.12032 0.12856 0.13207 0.13518 0.13836 0.14416 0.14855 0.15295 0.15689 0.16298 0.16829 0.17528 0.17817 0.18121 0.18196 0.18419 0.19058 0.19739 0.20547 0.20954 0.21487 0.22256 0.22701 0.23172 0.23330 0.23802 0.24305 0.24590 0.25104 0.25392 0.26065 0.26649 0.27400 0.28601 0.28969 0.29520 0.29674 0.30306 0.30471 0.30690 0.31031 0.31370 0.31732 0.32439 0.32886 0.33741 0.34005 0.34818 0.35215 0.35401 0.36294 0.36719 0.37086 0.37875 0.38051 0.38266 0.38546 0.38967 0.40009 0.40381 0.41755 0.42435 0.42662 0.43232 0.44149 0.45026 0.45448 0.45761 0.46185 0.47049 0.47877 0.48521 0.49423 0.50264 0.50745 0.51598 0.52838 0.53919 0.55307 0.56217 0.57139 0.58314 0.59804 0.60722 0.61684 0.62184 0.62697 0.63063 0.64424 0.64806 0.65765 0.66314 0.67351 0.67725 0.70466 0.70897 0.71215 0.73506 0.74808 0.74969 0.76863 0.77047 0.77732 0.78211 0.78733 0.79369 0.80481 0.80776 0.82033 0.83288 0.84330 0.84993 0.85307 0.85519 0.85941 0.87257 0.87840 0.89502 0.90574 0.91516 0.92493 0.93012 0.93439 0.94489 0.94998 0.95781 0.97236 0.97693 0.98445 0.99983 1.00111 1.00764 1.02086 1.03248 1.03528 1.05392 1.05945 1.06081 1.06734 1.08758 1.09441 1.10342 1.11573 1.12500 1.13509 1.15082 1.16463 1.17242 1.18455 1.20456 1.22948 1.24754 1.26706 1.28458 1.31073 1.32774 1.33324 1.36014 1.38002 1.43675 1.46017 1.47339 1.49109 1.53293 1.56299 1.59180 1.63824 1.67043 1.73181 1.76248 1.79128 22.35620 22.39655 22.43279 22.44182 22.45128 22.46127 22.47859 22.51070 22.52193 22.57164 22.57593 22.57877 22.59143 22.63719 22.67569 22.71361 31.47271 31.49436 31.49945 31.53534 31.56010 31.57512 31.58111 41.42605 41.43620 41.44640 41.48283 41.52815 41.61070 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 O O O O O O N N N N N N N 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 -0.280034 -0.501230 -0.505010 -0.442980 -0.215228 -0.480923 -0.234736 -0.479721 -0.027920 -0.062466 -0.453260 -0.274899 -0.094735 -0.166088 -0.022701 -0.187312 -0.043162 -0.391915 0.345620 -0.236562 -0.159256 0.168732 0.014825 0.406167 -0.403692 0.194833 -0.402769 -0.322890 -0.789426 0.299098 0.253203 0.281706 0.246449 0.239792 0.234013 0.392488 0.377420 0.282214 0.375869 0.356040 0.368135 0.240168 0.235491 0.311809 0.212531 0.254728 0.277879 0.218321 0.222110 0.369273 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 O O O O O O N N N N N N N C C C C C C C C C C C C C C C C -0.280034 -0.108742 -0.127590 -0.086940 -0.215228 -0.111650 -0.234736 -0.103853 -0.027920 -0.062466 -0.085125 -0.274899 -0.094735 0.133010 0.230502 0.094394 0.203287 0.081889 0.345620 0.045652 -0.159256 0.168732 0.014825 0.406167 0.071968 0.194833 -0.090960 0.144369 -0.071116 0.00000 -3.93913348e+00 -7.77772977e+00 -1.41759185e+00 3.57273506e+02 -1.27114520e+01 2.75483719e+02 8.77264821e+00 1.50172167e+01 1.40164250e+02 -7.0149 -6.1560 -0.0009 -0.0005 0.0006 1.5325 9.4936 19.1641 23.5827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0932 18.8573 23.4123 36.0726 40.2637 51.7463 69.3161 78.1730 85.5610 104.6966 106.5953 133.0814 148.0944 164.3109 171.2687 172.2829 186.5135 200.9334 206.7616 210.4608 234.0601 237.7924 241.8481 262.3072 266.4412 285.3442 300.7566 304.5368 324.1298 337.8906 340.0138 365.1095 388.3401 423.7125 436.0324 464.4760 480.3407 504.2348 535.1492 573.8744 581.9736 587.2325 610.7160 618.6676 642.4725 644.3702 653.5771 655.2592 672.5412 677.2748 711.9136 714.5018 728.9248 755.0697 775.6940 780.3252 807.3525 826.3069 830.2954 842.7557 847.2808 854.0613 888.2422 910.4842 925.7949 936.6801 953.8739 958.6108 970.1606 972.5475 1005.0501 1030.0974 1032.4282 1038.4277 1040.4097 1045.1643 1051.9463 1056.6138 1090.5194 1097.8747 1123.5280 1139.6313 1149.9082 1159.2756 1168.5516 1195.6638 1208.6035 1219.4006 1237.9078 1242.7361 1246.2827 1261.5000 1265.8280 1271.8350 1293.1404 1305.2641 1313.0360 1314.4401 1326.1345 1338.2145 1346.4312 1349.1991 1358.6460 1364.7305 1367.8980 1369.7044 1377.3788 1385.3383 1393.5263 1397.2362 1425.4022 1449.0562 1455.1692 1468.0249 1469.8565 1473.2822 1510.8430 1535.8760 1549.5303 1583.2856 1603.6125 1633.8829 1646.0545 2961.5193 2961.6363 2979.7766 3003.5259 3014.4180 3016.9376 3029.9855 3049.6088 3066.1362 3079.2291 3090.1850 3099.1309 3113.0007 3195.9629 3262.6707 3278.1031 3341.0580 3405.2087 3590.4545 3615.7426 3618.9777 6.5057 5.5444 5.6631 4.5659 5.7161 5.6699 4.8370 5.3731 4.7061 4.5421 4.4177 3.5648 4.6645 1.1412 3.9626 5.1761 3.6865 5.0274 5.3000 1.3104 3.3031 2.5150 4.4011 3.6407 1.9995 1.4995 5.9461 4.9337 4.7716 5.9732 3.0602 4.6165 5.2966 4.2332 4.7444 3.8059 2.6051 7.2377 4.5808 2.4756 4.0799 2.2393 3.4326 3.8913 7.9912 7.3536 6.4261 5.2893 5.7543 6.4356 5.0801 1.4067 3.5882 1.8765 2.7115 3.0677 3.9562 3.2139 3.0897 1.3105 6.2269 1.7124 2.3359 3.2516 4.0506 2.0244 2.6199 5.2085 2.2383 5.4050 3.7836 4.2941 3.1262 2.1208 1.9468 2.4914 2.1132 2.3518 2.6186 5.1054 2.3769 1.5946 1.5725 1.7830 1.4588 1.8640 4.3329 1.3869 2.0485 1.5563 1.6329 1.8898 1.7808 1.3077 2.5897 1.4029 1.2165 1.3402 1.3139 3.8825 1.5615 1.9497 2.3784 1.2436 1.7205 1.7395 1.4202 2.5943 1.2260 1.2669 3.9118 1.1012 1.1012 1.2697 1.0791 1.0494 4.1800 10.1499 2.6707 8.6173 4.2625 8.7893 1.5761 1.0744 1.0494 1.0663 1.0641 1.0681 1.0786 1.0980 1.0879 1.0948 1.0887 1.1060 1.1034 1.0941 1.0828 1.0985 1.0996 1.0829 1.0643 1.0671 1.0671 1.0672 0.0003 0.0012 0.0018 0.0035 0.0055 0.0089 0.0137 0.0193 0.0203 0.0293 0.0296 0.0372 0.0603 0.0182 0.0685 0.0905 0.0756 0.1196 0.1335 0.0342 0.1066 0.0838 0.1517 0.1476 0.0836 0.0719 0.3169 0.2696 0.2954 0.4018 0.2084 0.3626 0.4706 0.4478 0.5315 0.4838 0.3541 1.0842 0.7729 0.4804 0.8141 0.4550 0.7543 0.8775 1.9434 1.7989 1.6173 1.3381 1.5335 1.7393 1.5170 0.4231 1.1233 0.6303 0.9613 1.1006 1.5193 1.2929 1.2550 0.5484 2.6338 0.7359 1.0858 1.5882 2.0455 1.0465 1.4045 2.8200 1.2413 3.0121 2.2518 2.6846 1.9633 1.3474 1.2416 1.6035 1.3778 1.5470 1.8348 3.6257 1.7678 1.2202 1.2251 1.4118 1.1736 1.5700 3.7291 1.2150 1.8496 1.4161 1.4944 1.7719 1.6812 1.2463 2.5515 1.4082 1.2357 1.3643 1.3614 4.0965 1.6679 2.0910 2.5867 1.3647 1.8967 1.9227 1.5875 2.9335 1.4028 1.4572 4.6828 1.3624 1.3739 1.6122 1.3736 1.3420 5.6216 14.1066 3.7782 12.7274 6.4582 13.8245 2.5161 5.5522 5.4230 5.5781 5.6560 5.7181 5.7840 5.9394 5.9612 6.0642 6.0821 6.2226 6.2441 6.2467 6.5166 6.8896 6.9617 7.1223 7.2714 8.1053 8.2198 8.2351 0.6964 0.1905 0.7981 1.0528 1.5897 2.7487 1.9560 2.4120 10.3148 4.6591 3.6702 8.5762 13.0871 0.2626 26.3226 3.4010 54.0254 4.4830 13.6217 118.2293 2.6826 30.0599 20.3802 14.1807 13.8281 126.5345 1.4622 9.3472 4.2869 13.2409 4.0884 5.2976 0.7072 0.5073 3.7573 16.9244 6.1874 4.7647 8.2010 24.0392 11.1317 39.0867 57.2428 24.0056 4.0298 5.2778 1.6018 5.0877 20.7307 7.3190 32.8427 56.8254 9.7781 15.0322 87.1724 5.5743 8.4721 6.8960 42.3041 15.6438 5.3409 112.0360 23.3208 5.6249 23.7737 83.9465 18.5223 21.9314 15.1817 252.5242 11.6573 134.4321 87.9573 8.5344 7.4029 4.5301 54.6842 22.8188 25.9870 105.3270 16.3855 20.5192 20.7095 25.4458 14.1625 73.7861 6.2353 63.1619 56.9938 28.0924 33.3829 11.7554 5.1808 16.0699 111.6432 7.0598 10.5280 7.8965 20.2371 100.3701 77.3780 21.3129 40.5231 4.9088 12.6808 13.2904 9.9759 36.8903 7.6956 34.0104 2.4815 13.4131 9.9557 9.4147 9.1139 16.9947 36.9095 286.3888 215.2017 287.3513 944.5597 434.5571 1.5536 22.9958 73.2162 31.5111 65.6272 12.5109 50.2215 28.4538 8.5152 16.6501 8.1918 29.5140 16.9384 4.9004 532.1292 3.4664 4.4011 481.3619 60.4364 18.0076 22.5020 32.0845 8 8 8 8 8 8 7 7 7 7 7 7 7 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 -0.02 -0.05 -0.25 -0.02 -0.06 -0.01 -0.05 -0.03 0.01 0.18 0.25 0.24 -0.05 -0.03 0.10 0.04 -0.03 -0.09 -0.02 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