Gaussian 09 GINC-KIMIK2030 CBGUSER 000125060 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:17,10,23,24,11,21,22,15,8,9,12,16,18,13,20,19,14,6,7,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:46OO1O1NNCCCCCCCC3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s6;s6;s6;s6;s8;s4s11;s7;s2s4;s9;s13s14;s10;s13;s3s5s15;s5s18;s18;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s1;s17;s17;s17;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29665.inp" -scrdir="/scratch/" chk=000125060.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000125060 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 17 18 18 20 21 21 22 22 23 23 24 7 38 14 19 7 12 14 19 20 42 7 8 9 10 13 11 25 26 15 27 28 17 29 30 12 31 32 33 34 16 18 16 19 35 36 37 39 40 41 20 21 22 23 43 24 44 24 45 46 1.4273 0.9724 1.2191 1.2334 1.461 1.4522 1.3826 1.3824 1.4136 1.017 1.5675 1.572 1.5676 1.548 1.5081 1.5304 1.0982 1.0953 1.5304 1.0971 1.098 1.509 1.0975 1.092 1.5201 1.0961 1.0959 1.0947 1.0957 1.3429 1.4708 1.4702 1.5228 1.1004 1.0884 1.0778 1.0931 1.0919 1.0973 1.4131 1.4046 1.4015 1.3964 1.087 1.3931 1.0876 1.3909 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 19 19 20 7 7 7 8 8 9 1 1 1 4 4 6 6 6 6 11 11 25 6 6 6 15 15 27 6 6 6 17 17 29 8 8 8 12 12 31 4 4 4 11 11 33 7 7 16 2 2 4 9 9 9 19 19 35 13 13 14 10 10 10 39 39 40 13 13 20 3 3 5 5 5 18 18 18 23 20 20 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 12 14 14 20 42 42 8 9 10 9 10 10 4 6 13 6 13 13 11 25 26 25 26 26 15 27 28 27 28 28 17 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 16 18 18 4 16 16 19 35 36 35 36 36 14 37 37 39 40 41 40 41 41 20 21 21 5 15 15 18 22 22 23 43 43 24 44 44 24 45 45 23 46 46 107.3108 121.3286 113.4266 125.2407 127.3883 116.6147 115.9721 108.4231 112.5988 111.5025 107.7842 105.3841 110.7895 107.9961 111.1228 108.3973 110.5005 99.4869 118.4043 113.6254 109.8347 111.6771 108.3786 106.0677 106.9597 117.2257 109.3541 108.8967 109.1484 107.2842 104.1199 110.6495 110.489 112.545 107.6932 110.1095 105.1131 111.0911 109.7532 109.8652 109.7004 109.6683 106.6613 110.3415 109.8853 107.3675 110.7929 110.5087 107.8528 113.056 125.9984 120.8237 129.5827 124.0129 106.4003 114.8045 107.2226 114.6377 103.8643 111.5571 103.358 107.5564 128.5113 123.9318 113.3789 114.1134 108.3591 109.3893 105.1227 105.7986 122.1248 118.7487 118.4792 122.031 120.4399 117.1305 123.1902 116.7259 120.0259 120.8774 121.0865 117.9683 120.3724 120.5818 118.9981 120.112 119.8838 119.9704 119.9142 120.0271 120.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 38 38 38 12 12 12 14 14 14 7 7 7 14 14 14 7 7 12 12 20 20 42 42 19 19 42 42 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 4 4 6 6 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 18 18 7 7 16 16 2 2 4 4 9 9 35 35 36 36 13 13 21 21 13 13 20 20 5 5 18 18 18 18 43 43 20 20 44 44 21 21 45 45 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 6 13 1 6 13 1 6 13 11 33 34 11 33 34 2 16 2 16 3 15 3 15 18 22 18 22 1 4 13 1 4 13 1 4 13 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 17 29 30 17 29 30 17 29 30 16 18 16 18 16 18 12 31 32 12 31 32 12 31 32 19 35 36 19 35 36 19 35 36 39 40 41 39 40 41 39 40 41 4 33 34 4 33 34 4 33 34 14 37 14 37 20 21 20 21 13 37 13 37 3 5 3 5 3 5 5 22 5 22 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -39.0622 -160.4111 67.8364 -70.2646 51.4696 176.7358 110.4384 -127.8274 -2.5612 -51.4878 -173.9472 69.0064 127.7224 5.263 -111.7834 -179.0368 1.6897 1.6985 -177.575 159.9633 -27.2587 -21.9368 150.8412 -41.2004 141.5742 140.6893 -36.5361 71.6984 -48.1722 -161.8912 -169.1347 70.9947 -42.7243 -43.8813 -163.7519 82.5291 53.4961 -68.0792 173.4266 -68.6585 169.7661 51.2719 172.9915 51.4161 -67.078 78.145 -46.7236 -159.8981 -162.3167 72.8146 -40.3598 -47.4958 -172.3645 74.4611 175.0875 55.9085 -61.252 57.6557 -61.5233 -178.6838 -58.6593 -177.8383 65.0012 -110.0327 65.9544 2.6538 178.6408 122.2602 -61.7528 -54.9714 66.5217 -176.4996 67.4119 -171.095 -54.1163 -178.0332 -56.5401 60.4387 -109.4953 135.6934 21.597 15.4763 -99.335 146.5685 127.7168 12.9056 -101.1909 -70.3518 55.7878 173.3573 50.5023 176.6419 -65.7886 164.5965 -69.2638 48.3057 49.6766 171.6016 -68.9156 -71.8474 50.0776 169.5603 171.3198 -66.7551 52.7276 -1.8342 177.933 -178.0539 1.7133 125.3419 -64.0256 -58.9584 111.6742 -179.2008 1.0188 0.1237 -179.6567 -64.8462 122.2546 51.8996 -120.9997 162.5933 -10.306 -11.6172 165.5204 177.726 -5.1364 -169.133 7.8132 1.8446 178.7907 -177.592 -0.1284 5.0898 -177.4467 1.5697 179.454 -175.4692 2.415 -1.6293 178.2525 -179.1328 0.7491 -1.6998 178.4184 -179.5822 0.536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 16264 LenP2D= 52503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.06D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00491 0.00587 0.00615 0.00741 0.00848 0.01014 0.01125 0.01245 0.01365 0.01472 0.01544 0.01653 0.01687 0.01837 0.01910 0.02082 0.02104 0.02126 0.02158 0.02172 0.02180 0.02195 0.02322 0.02695 0.03070 0.03431 0.03626 0.03788 0.04326 0.04568 0.04698 0.04746 0.04896 0.05083 0.05214 0.05371 0.05481 0.05775 0.05791 0.06081 0.06278 0.06930 0.07072 0.07897 0.08219 0.08432 0.08642 0.08861 0.09180 0.09355 0.09684 0.10015 0.10865 0.11383 0.12480 0.12618 0.12989 0.13206 0.14649 0.15446 0.15881 0.15962 0.15985 0.15995 0.15998 0.16000 0.16028 0.16036 0.16119 0.16804 0.18331 0.19773 0.21978 0.22519 0.22796 0.23455 0.23938 0.24138 0.24217 0.24490 0.24726 0.24868 0.24908 0.25585 0.27644 0.28189 0.28484 0.28975 0.29626 0.30030 0.30564 0.31608 0.32863 0.33209 0.33676 0.33888 0.33967 0.33983 0.34056 0.34094 0.34126 0.34163 0.34240 0.34308 0.34370 0.34590 0.34678 0.34784 0.35025 0.35116 0.35165 0.35264 0.35279 0.35448 0.36243 0.36571 0.38727 0.40283 0.41598 0.42302 0.44543 0.44866 0.45876 0.46054 0.46513 0.46841 0.46955 0.52684 0.54609 0.87482 0.93414 RFO step: Lambda=-4.81625720D-07. 1 2 0.00075432 0.00000053 0.00000033 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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2.08866 2.08919 2.70495 2.68572 2.67473 2.66547 2.06723 2.66568 2.07066 2.67332 2.06940 2.06976 1.86013 2.12789 1.97199 2.17687 2.20798 1.99503 2.07183 1.86819 1.92296 1.92261 1.89727 1.88553 1.96419 1.91215 1.85897 1.94496 1.94057 1.77805 2.02817 2.00288 1.88590 1.89075 1.89860 1.91122 1.86998 2.05858 1.92171 1.85536 1.89373 1.88174 1.83991 2.00929 1.87935 1.92342 1.90891 1.89646 1.83875 1.91602 1.93756 1.91543 1.91443 1.90932 1.87045 1.91065 1.86641 1.91635 1.96493 1.91372 1.89096 1.90431 2.18625 2.19211 2.19902 2.24487 1.83929 2.01625 1.88002 1.94746 1.80602 1.93912 1.86193 1.93065 2.22624 2.12618 1.95961 1.95849 1.91613 1.88168 1.87028 1.87351 2.10540 2.11043 2.06443 2.09529 2.12855 2.05556 2.10307 2.08146 2.09860 2.11415 2.06861 2.10029 2.10321 2.07560 2.10397 2.09431 2.09082 2.09802 2.08915 2.09268 2.10099 -0.79186 -2.89243 1.16237 -1.16688 0.88323 3.05502 2.09100 -2.14208 0.02972 -0.89289 -3.02635 1.20883 2.11838 -0.01509 -2.06309 3.12213 -0.02287 0.10064 -3.04435 2.87421 -0.35899 -0.12609 2.92390 -0.82692 2.30277 2.16782 -0.98568 1.25605 -0.82612 -2.84889 -2.96706 1.23396 -0.78881 -0.78983 -2.87199 1.38842 0.96124 -1.16019 3.10262 -1.11553 3.04622 1.02585 3.03135 0.90992 -1.11045 1.40129 -0.78428 -2.76886 -2.83982 1.25779 -0.72679 -0.75190 -2.93747 1.36114 -3.09510 1.05397 -0.94301 1.15301 -0.98110 -2.97808 -0.94172 -3.07583 1.21037 -2.06321 1.04555 -0.02556 3.08320 2.08637 -1.08806 -1.00913 1.11050 -3.10821 1.10535 -3.05820 -0.99373 -3.13945 -1.01982 1.04465 -1.92121 2.35370 0.31568 0.27804 -1.73023 2.51493 2.26259 0.25431 -1.78371 -1.07729 1.04548 3.12736 1.04085 -3.11956 -1.03768 3.03954 -1.12087 0.96101 0.87896 2.95235 -1.22437 -1.25449 0.81890 2.92537 2.98175 -1.22805 0.87842 0.01362 3.13870 -3.09500 0.03008 2.26656 -0.95856 -0.91320 2.14487 -3.14020 0.01679 0.00491 -3.12128 -1.15148 2.08357 0.89867 -2.14946 2.89069 -0.15745 -0.16220 2.99142 3.06076 -0.06880 -2.99588 0.12750 0.06410 -3.09571 -3.10862 0.00259 0.02110 3.13231 -0.01113 3.12193 -3.13417 -0.00111 0.03318 -3.13707 -3.07753 0.03540 -0.03830 3.13209 3.11186 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000026 0.003872 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.635639e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 17 18 18 20 21 21 22 22 23 23 24 7 38 14 19 7 12 14 19 20 42 7 8 9 10 13 11 25 26 15 27 28 17 29 30 12 31 32 33 34 16 18 16 19 35 36 37 39 40 41 20 21 22 23 43 24 44 24 45 46 1.4851 0.9934 1.2628 1.2658 1.4751 1.4659 1.402 1.4034 1.4325 1.0253 1.5821 1.5708 1.5692 1.5627 1.5483 1.545 1.1079 1.1054 1.5633 1.1059 1.1053 1.5459 1.1046 1.1046 1.5422 1.1056 1.1064 1.1039 1.1089 1.3654 1.4861 1.4944 1.5323 1.1068 1.1006 1.0897 1.1046 1.1053 1.1056 1.4313 1.4212 1.4154 1.4105 1.0939 1.4106 1.0958 1.4147 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 7 7 7 12 19 19 20 7 7 7 8 8 9 1 1 1 4 4 6 6 6 6 11 11 25 6 6 6 15 15 27 6 6 6 17 17 29 8 8 8 12 12 31 4 4 4 11 11 33 7 7 16 2 2 4 9 9 9 19 19 35 13 13 14 10 10 10 39 39 40 13 13 20 3 3 5 5 5 18 18 18 23 20 20 24 21 21 24 22 22 23 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 12 14 14 20 42 42 8 9 10 9 10 10 4 6 13 6 13 13 11 25 26 25 26 26 15 27 28 27 28 28 17 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 16 18 18 4 16 16 19 35 36 35 36 36 14 37 37 39 40 41 40 41 41 20 21 21 5 15 15 18 22 22 23 43 43 24 44 44 24 45 45 23 46 46 106.5742 121.9202 112.9839 124.7252 126.5036 114.309 118.7065 107.0402 110.1715 110.1708 108.6947 108.0523 112.5249 109.5486 106.5117 111.4408 111.1892 101.8828 116.2007 114.7451 108.0682 108.332 108.7855 109.4974 107.1439 117.941 110.1064 106.3083 108.4994 107.8223 105.4201 115.1168 107.691 110.2067 109.3697 108.6506 105.3569 109.7842 111.0043 109.7521 109.6874 109.4025 107.1629 109.4742 106.9377 109.7931 112.5851 109.6445 108.3478 109.1095 125.265 125.5967 126.005 128.6114 105.3833 115.4991 107.722 111.5765 103.5067 111.1143 106.6661 110.612 127.5552 121.8258 112.2789 112.2259 109.7784 107.8238 107.1489 107.3352 120.6321 120.9217 118.2814 120.0489 121.9508 117.7672 120.4968 119.2555 120.2442 121.133 118.533 120.3258 120.5059 118.923 120.5486 119.996 119.7931 120.2092 119.6954 119.9043 120.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 38 38 38 12 12 12 14 14 14 7 7 7 14 14 14 7 7 12 12 20 20 42 42 19 19 42 42 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 1 1 4 4 6 6 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 7 7 18 18 7 7 16 16 2 2 4 4 9 9 35 35 36 36 13 13 21 21 13 13 20 20 5 5 18 18 18 18 43 43 20 20 44 44 21 21 45 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 6 13 1 6 13 1 6 13 11 33 34 11 33 34 2 16 2 16 3 15 3 15 18 22 18 22 1 4 13 1 4 13 1 4 13 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 17 29 30 17 29 30 17 29 30 16 18 16 18 16 18 12 31 32 12 31 32 12 31 32 19 35 36 19 35 36 19 35 36 39 40 41 39 40 41 39 40 41 4 33 34 4 33 34 4 33 34 14 37 14 37 20 21 20 21 13 37 13 37 3 5 3 5 3 5 5 22 5 22 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -45.44 -165.792 66.5345 -66.8528 50.606 175.041 119.8276 -122.7136 1.7214 -51.1499 -173.3936 69.2632 121.3629 -0.8808 -118.224 178.8592 -1.3253 5.7593 -174.4253 164.7869 -20.6509 -7.0927 167.4695 -47.367 131.9558 124.1933 -56.4839 71.9447 -47.3446 -163.25 -170.0376 70.6731 -45.2323 -45.3059 -164.5952 79.4994 55.0789 -66.4777 177.7539 -63.8986 174.5449 58.7764 173.7136 52.157 -63.6115 80.3219 -44.8922 -158.6034 -162.6847 72.1012 -41.61 -43.0482 -168.2623 78.0266 -177.3511 60.3721 -54.0595 66.0281 -56.2487 -170.6803 -53.9807 -176.2575 69.311 -118.223 59.9126 -1.4799 176.6558 119.5311 -62.3333 -57.8156 63.625 -178.0989 63.3488 -175.2106 -56.9344 -179.8603 -58.4198 59.8564 -110.0547 134.8532 18.1005 15.9455 -99.1466 144.1007 129.6539 14.5618 -102.1909 -61.7701 59.881 179.1555 59.6 -178.7489 -59.4744 174.1153 -64.2336 55.0409 50.3544 169.1549 -70.1493 -71.8728 46.9278 167.6235 170.8497 -70.3498 50.346 0.7873 179.8309 -177.3407 1.7029 129.8286 -54.9172 -52.338 122.9162 -179.9053 0.987 0.2858 -178.8219 -66.1354 119.4123 51.3426 -123.1097 165.4804 -8.9719 -9.2434 171.4405 175.3794 -3.9367 -171.693 7.2662 3.6702 -177.3706 -178.1208 0.1621 1.2037 179.4866 -0.6385 178.8865 -179.5791 -0.0541 1.9025 -179.7465 -176.3523 1.9987 -2.1927 179.4642 178.2842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 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4.880922 5.542478 6.718862 6.272817 2.761877 2.536365 6.690350 5.887564 1.785847 0.000000 4.797143 8.185813 6.647835 6.015672 6.062881 3.564044 4.761682 4.107275 4.112067 2.183826 5.621522 6.405682 5.376169 7.012813 4.199767 6.628297 1.105639 5.100551 5.641186 5.565946 5.048728 6.013892 5.535379 6.020107 4.152811 3.772051 5.198709 3.976309 2.508942 2.469407 5.937361 6.167085 7.437291 6.571803 4.357604 3.532893 7.453794 5.773304 1.778442 1.781099 0.000000 6.091719 5.486821 2.467743 5.463853 1.025256 5.319218 4.979798 6.749523 4.529727 5.765380 7.045877 6.798587 3.643604 4.797285 3.410715 3.534894 6.550888 3.256685 2.050659 2.124647 4.483758 2.820322 4.851416 4.174622 7.436959 7.216471 4.436069 5.397888 6.583294 5.081887 6.684439 8.146505 7.114146 7.562865 3.942199 3.590886 3.067945 6.323042 7.418044 6.076822 7.073551 0.000000 2.483719 5.876407 6.326621 4.282796 4.646790 3.920686 3.072311 5.061672 4.914238 3.521863 5.932037 5.394833 2.729120 4.697009 4.869122 3.846073 4.921728 2.168367 5.194041 3.436167 1.093931 3.912941 2.178165 3.440346 4.853173 5.839370 5.371913 5.812008 3.298899 2.890999 6.468814 6.793332 6.246388 5.324883 5.878488 4.199280 4.414638 2.643935 5.667204 5.450403 5.049911 5.391970 0.000000 6.624837 7.603886 4.760332 6.971724 2.661346 6.187038 5.980812 7.756041 5.794085 5.917553 8.508926 8.343646 4.698489 6.655122 4.441966 5.223669 6.554077 3.453939 3.860802 2.168917 3.914169 1.095756 3.440306 2.182172 8.207589 8.139427 6.172766 6.583194 6.597452 4.905930 8.384053 9.585874 8.924376 8.879048 4.881503 3.901918 4.951652 6.955107 7.616943 6.193060 6.644947 2.738987 5.007864 0.000000 4.950350 8.036135 7.485931 6.665284 5.356523 5.943814 5.395282 7.231429 6.650429 5.138572 8.261408 7.850021 4.697598 6.886905 6.081410 5.728813 6.145576 3.453683 6.277088 3.925291 2.173413 3.437309 1.095089 2.181642 7.062575 7.821777 7.246821 7.482250 5.037413 4.189329 8.698567 9.146482 8.689206 7.825542 6.902102 5.157622 5.953393 5.128027 7.080199 6.529967 5.886970 5.934406 2.506978 4.349384 0.000000 6.602173 8.726057 6.887997 7.726780 4.630186 6.866889 6.517320 8.369310 7.020875 6.177415 9.342000 9.062501 5.425701 7.651050 5.940153 6.245737 6.909924 3.947817 5.786676 3.443949 3.441291 2.174872 2.183610 1.095263 8.502411 8.823761 7.577311 7.825531 6.493185 5.076319 9.502148 10.345462 9.798030 9.313859 6.530212 5.069379 6.146939 6.863979 7.986666 6.896889 6.681298 4.932455 4.349252 2.513851 2.519597 0.000000 0.3513061 0.2224193 0.2065266 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= 277 277 278 278 278 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 16255 LenP2D= 52388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 277 277 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1070.47378249785 -1070.35503933455 0.118743163297 -1070.77025024182 -0.415210907272 -1070.88489005512 -0.114639813298 -1070.98922732245 -0.104337267325 -1070.99632113078 -0.007093808330 -1070.99811850511 -0.001797374340 -1070.99834307912 -0.000224574001 -1070.99838589942 -0.000042820301 -1070.99838941527 -0.000003515856 -1070.99837569465 0.000013720622 -1070.99837669186 -0.000000997209 -1070.99837622409 0.000000467765 -1070.99837695178 -0.000000727681 -1070.99837698963 -0.000000037858 -1070.99837699309 -0.000000003460 -1070.99837699351 -0.000000000416 -1070.99837699349 0.000000000023 -1070.99837699355 -0.000000000067 -1070.99837699 19 1.067264868383e+03 -7.011244706476e+03 2.615731281201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.56959043e-01 -1.75995499e+00 1.06502177e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001049302 -0.037174891 0.019408231 -0.042695143 0.054390243 -0.007284577 -0.012902932 0.026580115 -0.034659105 -0.018436928 0.004052242 -0.006169929 0.007812245 0.004278669 0.005072848 -0.005296093 -0.013067900 0.001755904 -0.008135051 0.014617179 -0.022188427 -0.003857087 0.010903618 0.001134957 -0.005608860 0.003964732 0.009399114 -0.003242405 0.007375084 0.004605474 -0.000535272 -0.000931914 -0.002667935 -0.002058296 0.002103063 0.004054760 0.034317652 -0.010222424 -0.012524119 0.028212282 -0.023043841 -0.000754855 0.005230212 -0.000840812 -0.005159099 -0.004303748 -0.003508573 -0.000315776 0.009053468 -0.024183980 -0.000677618 -0.006220354 -0.005052587 0.004355497 0.002374652 -0.025939041 0.019088134 0.005231126 0.001174814 -0.006678605 0.002019020 -0.003787250 0.007995405 0.007655452 -0.004088538 -0.002034046 -0.000108311 -0.004202937 0.013049760 0.013124544 0.000435272 -0.001931604 0.001810422 -0.002399535 0.006478165 0.004931767 -0.005398872 -0.003442891 -0.000717130 0.006296504 -0.001423671 -0.004832483 -0.003714645 0.002712548 -0.001789457 0.003938139 0.005900613 0.007863279 0.002793599 -0.001529953 -0.000060552 0.003202149 -0.006100446 -0.006511050 -0.001599877 0.001666899 0.001140571 0.007461530 -0.000598171 -0.006925815 -0.003543547 0.008010880 0.000290391 0.000890892 -0.006459366 0.002460553 -0.002131425 0.010081659 0.004074212 0.005538329 -0.001003893 -0.001090695 0.013698230 0.010530239 -0.006103345 0.000324603 -0.000593124 -0.000924107 0.002343251 -0.007425393 0.003872904 -0.006798337 0.000422022 -0.000877811 0.008186047 -0.003827247 -0.006843887 -0.000542125 0.000173704 0.001593610 0.000498719 -0.006332632 0.001632548 -0.002208577 0.005549387 0.006425204 -0.000665398 0.000336283 0.054390243 0.011196042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.02757079942 -1071.02758755780 -0.000016758375 -1071.02758708370 0.000000474097 -1071.02758773238 -0.000000648683 -1071.02758776496 -0.000000032579 -1071.02758778883 -0.000000023869 -1071.02758778929 -0.000000000459 -1071.02758778934 -0.000000000046 -1071.02758778939 -0.000000000059 -1071.02758779 9 1.065740317114e+03 -6.971671694131e+03 2.596897973144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783734 -18.736629 -18.736538 -14.037267 -14.029596 -10.012634 -10.006928 -9.999873 -9.969212 -9.942059 -9.941808 -9.934356 -9.930139 -9.927651 -9.926740 -9.924072 -9.923695 -9.922120 -9.908778 -9.904255 -9.901466 -9.898812 -9.892956 -9.887423 -0.966272 -0.951116 -0.942268 -0.868864 -0.863622 -0.791884 -0.763059 -0.760348 -0.711558 -0.698509 -0.687803 -0.683511 -0.664834 -0.632402 -0.606438 -0.586438 -0.578736 -0.574401 -0.552087 -0.540957 -0.518607 -0.507098 -0.496255 -0.480866 -0.479312 -0.449379 -0.445963 -0.438422 -0.432188 -0.417108 -0.412972 -0.409694 -0.399224 -0.397264 -0.391294 -0.383514 -0.379318 -0.369706 -0.362480 -0.358048 -0.354901 -0.349069 -0.344989 -0.339097 -0.332981 -0.329568 -0.328102 -0.324187 -0.323647 -0.312805 -0.307878 -0.298419 -0.288293 -0.276184 -0.273869 -0.271197 -0.261667 -0.246270 -0.234044 -0.212857 -0.208798 -0.205986 -0.204073 -0.094937 -0.064116 -0.052503 -0.023560 0.029075 0.035846 0.058861 0.069194 0.072363 0.079370 0.083939 0.091924 0.094464 0.098178 0.105600 0.113386 0.119083 0.120497 0.124431 0.126000 0.132218 0.133170 0.138492 0.140575 0.146188 0.149727 0.153134 0.157863 0.161372 0.169615 0.176696 0.181154 0.183286 0.187988 0.190872 0.196331 0.198953 0.203822 0.209109 0.214138 0.221961 0.223232 0.229147 0.236577 0.238679 0.241488 0.249345 0.253369 0.257159 0.269484 0.271603 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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 H 1S 2S 26 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|26 H 1S|2S|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 1.13237 0.85936 0.94465 0.93524 1.34701 1.12487 0.95926 0.53002 0.34279 0.24602 1.13253 0.85917 0.97602 0.85048 1.24252 1.08671 1.04389 0.38879 0.28029 0.37927 1.13252 0.85917 0.97347 0.85729 1.15958 1.17118 1.04562 0.39722 0.34676 0.28918 1.15918 0.83098 0.81185 0.73279 0.95344 0.96602 1.16783 0.07765 0.08783 0.41924 1.15914 0.83107 0.81943 0.75157 1.04841 1.06773 1.00506 0.24886 0.31530 0.18537 1.17441 0.81385 0.72219 0.54309 0.86833 0.83734 0.84713 -0.03190 -0.11390 -0.07971 1.17454 0.81360 0.73269 0.67664 0.84425 0.87184 0.74990 0.01084 0.09945 0.06323 1.17429 0.81411 0.71984 0.66730 0.84494 0.88612 0.92817 0.07912 0.16296 0.23174 1.17428 0.81411 0.71726 0.70188 0.85375 0.94358 0.86135 0.09510 0.23934 0.12364 1.17426 0.81414 0.71921 0.66840 0.91100 0.84525 0.91053 0.18811 0.05993 0.16395 1.17427 0.81421 0.72160 0.63970 0.90215 0.85930 0.90509 0.16321 0.05392 0.18103 1.17429 0.81422 0.73236 0.63390 0.76594 0.94401 0.93417 0.08062 0.14110 0.18288 1.17437 0.81374 0.74959 0.43914 0.89469 0.91196 0.77857 -0.19134 -0.14080 0.21064 1.17453 0.81406 0.79053 0.22890 0.90418 0.83855 0.75479 0.12729 0.06689 0.16814 1.17423 0.81412 0.72392 0.65867 0.88445 0.86523 0.93763 0.12202 0.13934 0.16391 1.17438 0.81390 0.75012 0.63330 0.90665 0.93093 0.77513 0.16832 0.15588 0.20988 1.17423 0.81433 0.72055 0.71323 0.92027 0.88254 0.90515 0.23693 0.16769 0.21071 1.17432 0.81373 0.74942 0.45955 0.88768 0.82159 0.90192 -0.11687 0.18762 -0.15155 1.17461 0.81393 0.79231 0.28881 0.79701 0.86177 0.79387 0.13898 0.14888 0.11216 1.17436 0.81389 0.75558 0.38853 0.93096 0.81613 0.82455 -0.07572 0.17446 -0.00447 1.17439 0.81393 0.75290 0.58064 0.92697 0.77287 0.91106 0.09532 0.20425 0.17642 1.17437 0.81401 0.75006 0.56653 0.91104 0.78438 0.92365 0.11281 0.22234 0.13247 1.17440 0.81412 0.75361 0.53858 0.90600 0.78638 0.91577 0.00071 0.23409 0.12538 1.17442 0.81414 0.75591 0.54446 0.93430 0.77530 0.89257 0.12641 0.21148 -0.00474 0.51210 0.26524 0.51556 0.25597 0.51173 0.23070 0.51618 0.25941 0.51220 0.24530 0.51810 0.25428 0.51464 0.25368 0.51253 0.28147 0.50860 0.23197 0.51385 0.26986 0.50808 0.25402 0.51560 0.23722 0.51057 0.20344 0.48425 0.16382 0.51294 0.26467 0.51422 0.25037 0.51036 0.26977 0.48807 0.19191 0.51253 0.21339 0.51331 0.23525 0.51504 0.24970 0.51503 0.24989 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.421594 -0.239674 -0.231996 -0.206804 -0.431936 0.419163 -0.036991 -0.508583 -0.524275 -0.454793 -0.414474 -0.403481 0.359446 0.132141 -0.483513 -0.518479 -0.745638 0.272584 0.077677 0.201736 -0.408746 -0.391659 -0.249038 -0.224249 0.222657 0.228469 0.257573 0.224414 0.242498 0.227623 0.231682 0.205995 0.259424 0.216286 0.237890 0.247179 0.285992 0.351933 0.222392 0.235409 0.219872 0.320023 0.274084 0.251439 0.235262 0.235077 0.00000 1.09583301e+00 -1.80945376e+00 1.34093294e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7853 -4.5992 3.4083 6.3661 -123.3515 -156.3976 -147.8353 10.9810 -2.5878 7.4877 19.1767 -13.8695 -5.3072 10.9810 -2.5878 7.4877 67.2483 -24.2242 88.2147 52.5203 -13.3185 1.7972 15.4952 -9.1516 4.7351 -21.0511 -4031.9245 -2467.7397 -1916.5837 60.5455 -22.2991 252.6023 50.6158 25.3102 159.5760 -1207.3207 -978.0118 -687.0073 -35.6743 -9.0350 -8.9403 0 -1071.0275878 6.155E-9 6.18E-5 14.2573806,-10.3116423,-3.9457383,8.1641218,-1.9239414,5.5669393 C01 [X(C19H22N2O3)] 1.095833 -1.8094538 1.3409329 @ 0.000048752 -0.000041956 -0.000029113 -0.000092252 0.000117232 -0.000002432 -0.000096721 0.000126525 0.000051011 -0.000040032 0.000081886 -0.000056934 0.000013642 0.000019355 0.000158602 -0.000058155 0.000003769 -0.000004559 -0.000027069 -0.000073869 0.000085769 -0.000021168 0.000061832 0.000006908 -0.000003588 0.000051274 -0.000062856 0.000029500 -0.000012851 -0.000011555 0.000020827 -0.000035097 -0.000051430 0.000008317 -0.000041771 0.000045565 0.000105153 0.000100736 -0.000031001 0.000180053 -0.000154685 -0.000023277 -0.000076489 -0.000006377 0.000080216 -0.000086279 -0.000031113 0.000060036 0.000058198 -0.000119428 0.000060244 -0.000071410 -0.000039690 0.000062337 0.000277614 -0.000264072 -0.000231892 0.000005224 0.000077845 -0.000128297 0.000041083 -0.000032426 0.000041677 0.000023934 0.000021023 0.000032171 0.000003121 -0.000002728 -0.000030826 -0.000063494 -0.000003897 0.000006569 0.000007470 0.000011918 -0.000007114 0.000002936 -0.000005994 0.000011611 0.000015990 -0.000044404 0.000009272 0.000004665 -0.000006854 -0.000006993 -0.000011132 0.000005792 0.000020785 -0.000034572 0.000002487 0.000019446 -0.000007445 0.000007662 0.000030413 0.000020832 0.000008254 0.000012645 -0.000007286 0.000018917 -0.000015775 -0.000001751 0.000019800 -0.000025409 0.000003210 0.000067057 0.000000232 -0.000015334 0.000040582 -0.000001981 -0.000010359 -0.000006588 -0.000013091 -0.000019715 0.000009476 -0.000004149 -0.000006949 0.000022916 -0.000024709 -0.000021777 0.000018385 0.000015364 -0.000045404 0.000058192 -0.000016359 -0.000010344 -0.000026142 -0.000018906 -0.000032785 0.000004953 -0.000023418 -0.000009053 -0.000024108 0.000007747 0.000002133 0.000010107 -0.000005709 -0.000002091 0.000006073 0.000009164 304.21489999999983 AuxInfo=1/0/N:17,10,23,24,11,21,22,15,8,9,12,16,18,13,20,19,14,6,7,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:46OO1O1NNCCCCCCCC3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s6;s6;s6;s6;s8;s4s11;s7;s2s4;s9;s13s14;s10;s13;s3s5s15;s5s18;s18;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s1;s17;s17;s17;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000125060 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:17,10,23,24,11,21,22,15,8,9,12,16,18,13,20,19,14,6,7,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:46OO1O1NNCCCCCCCC3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s6;s6;s6;s6;s8;s4s11;s7;s2s4;s9;s13s14;s10;s13;s3s5s15;s5s18;s18;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s1;s17;s17;s17;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28627.inp" -scrdir="/scratch/" chk=000125060-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 000125060 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000638 0.000103 0.031927 0.009968 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.259485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.0057970394 284 664 284 87 87 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 46 46 46 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 0 304.21489999999983 AuxInfo=1/0/N:17,10,23,24,11,21,22,15,8,9,12,16,18,13,20,19,14,6,7,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:46OO1O1NNCCCCCCCC3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s6;s6;s6;s6;s8;s4s11;s7;s2s4;s9;s13s14;s10;s13;s3s5s15;s5s18;s18;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s1;s17;s17;s17;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.554403 0.000000 6.085794 4.875845 0.000000 2.418175 2.375215 4.821685 0.000000 5.263359 5.258102 2.313191 4.822515 0.000000 2.458494 4.663332 4.515510 2.523169 4.380939 0.000000 1.485080 3.614142 4.664470 1.475147 4.161334 1.582139 0.000000 3.005219 4.986238 5.615204 2.825241 5.855815 1.570836 2.535208 0.000000 3.847983 4.653758 3.191418 3.126836 3.664518 1.569221 2.584155 2.551501 0.000000 2.776394 6.063471 5.359685 3.870192 4.748954 1.562724 2.578831 2.535947 2.604497 0.000000 3.673253 4.123563 5.667961 2.456581 6.291970 2.624159 3.002603 1.544980 3.121570 3.952277 0.000000 3.111995 2.987076 5.801241 1.465914 6.141111 3.059201 2.571319 2.525558 3.737108 4.425050 1.542232 0.000000 2.506708 3.572634 3.949828 2.348142 2.922871 2.657700 1.548271 3.951274 3.015924 3.347318 4.331294 3.768260 0.000000 3.430624 1.262774 4.345296 1.401989 4.388587 3.554035 2.399320 4.111080 3.699885 4.871778 3.592634 2.540851 2.352494 0.000000 4.601205 5.397675 2.450168 4.183507 2.514204 2.684276 3.395644 3.989284 1.563313 3.080514 4.665665 5.098680 3.131810 4.410565 0.000000 3.421155 2.486551 3.744967 2.304405 3.136579 3.569592 2.376077 4.623034 3.606663 4.569979 4.552217 3.730708 1.365437 1.494375 3.786820 0.000000 4.263823 7.267353 5.851895 5.131403 5.537410 2.623529 3.995030 3.132402 3.102718 1.545930 4.603250 5.465945 4.730088 6.141248 3.444128 5.887702 0.000000 3.224693 4.963969 4.269467 3.794373 2.486355 3.395244 2.694872 4.880601 3.682039 3.447872 5.567833 5.164592 1.486063 3.793629 3.209586 2.536733 4.714917 0.000000 5.193546 4.932097 1.265832 4.386939 1.403373 3.728406 3.877691 5.051563 2.618120 4.342432 5.399267 5.506574 3.069812 4.112200 1.532340 3.252642 4.933960 3.141885 0.000000 4.597627 5.616236 3.648281 4.808516 1.432509 4.238804 3.844079 5.793944 4.020051 4.259879 6.450571 6.190035 2.534702 4.572393 3.009964 3.184277 5.223121 1.431345 2.532457 0.000000 3.191520 5.947293 5.662200 4.554878 3.766728 4.028788 3.314625 5.390415 4.699209 3.633509 6.261482 5.812345 2.529593 4.762063 4.323852 3.641097 4.922421 1.421220 4.489598 2.448732 0.000000 5.608335 6.960769 4.726607 6.149034 2.457073 5.405940 5.084440 6.972988 5.243525 5.103647 7.762884 7.526146 3.826323 5.931432 4.068734 4.502281 5.911285 2.468394 3.662784 1.415399 2.819070 0.000000 4.529291 7.229740 6.406231 5.951695 4.261734 5.239939 4.696302 6.638103 5.776312 4.591412 7.603045 7.216800 3.823766 6.078263 5.113317 4.836706 5.643396 2.466235 5.207988 2.830268 1.410512 2.443047 0.000000 5.588494 7.666374 6.018359 6.633785 3.754082 5.839449 5.437280 7.350855 6.017736 5.261274 8.276064 7.975179 4.331709 6.571999 5.019475 5.184190 6.119551 2.852625 4.879112 2.453641 2.446648 1.410644 1.414689 0.000000 2.667865 5.466660 6.555321 3.182209 6.520414 2.185069 2.789469 1.107911 3.504267 2.674066 2.171832 2.777638 4.304613 4.570125 4.815628 5.077595 3.375399 5.153069 5.883218 6.239758 5.385547 7.333948 6.620021 7.510685 0.000000 3.982623 5.890883 5.872461 3.852029 6.301546 2.186704 3.497980 1.105389 2.749004 2.774178 2.179188 3.485660 4.792178 5.058247 4.118274 5.506293 2.773383 5.569380 5.361500 6.326219 6.087342 7.437650 7.231216 7.852247 1.780830 0.000000 4.129635 3.787338 2.818389 2.714374 3.737483 2.208741 2.706213 2.891237 1.105877 3.548250 2.880731 3.302527 3.037726 3.023996 2.182661 3.189105 4.171179 4.007029 2.616909 4.322736 5.171149 5.659907 6.327416 6.541634 3.895193 3.248240 0.000000 4.604421 5.452239 3.764288 3.922800 4.557135 2.158303 3.485122 2.580332 1.105312 2.952197 3.185507 4.194596 4.103377 4.610182 2.173337 4.677538 2.913347 4.709386 3.381984 4.976703 5.637970 6.108562 6.653099 6.871515 3.603949 2.321875 1.759177 0.000000 2.375271 6.354940 6.330065 4.039096 5.585137 2.170593 2.782211 2.698276 3.535643 1.104634 4.124614 4.447410 3.746219 5.172962 4.139097 4.980231 2.177812 3.880379 5.305501 4.916600 3.723012 5.687274 4.692929 5.607791 2.363784 3.067537 4.357090 3.874640 0.000000 2.986737 6.206407 5.107700 4.201303 4.069029 2.203368 2.769868 3.502974 2.931403 1.104634 4.790330 5.047181 3.007482 4.962799 2.862629 4.328614 2.168488 2.660094 3.946830 3.372463 2.760157 4.068723 3.576351 4.171767 3.660830 3.816710 3.853045 3.493115 1.756910 0.000000 4.420085 4.006621 5.003052 2.806194 6.002738 2.923334 3.432356 2.198573 2.821619 4.355261 1.105567 2.179352 4.498342 3.614072 4.328173 4.550755 4.852831 5.734335 4.947163 6.403513 6.630397 7.751827 7.936059 8.438045 3.099025 2.522223 2.332075 2.764007 4.768606 5.108450 0.000000 4.420431 4.905846 6.687472 3.405840 7.391867 3.567478 3.994815 2.183230 4.112298 4.715214 1.106413 2.176312 5.388855 4.533148 5.673250 5.596463 5.192437 6.613194 6.468142 7.534250 7.214918 8.827878 8.553365 9.289182 2.484221 2.512873 3.908449 3.982239 4.742202 5.652121 1.779984 0.000000 4.080532 2.526797 6.005894 2.076117 6.582670 4.013940 3.449854 3.501213 4.412019 5.456350 2.214642 1.103863 4.391306 2.587983 5.728052 4.013071 6.461781 5.857932 5.921227 6.787056 6.611752 8.162368 8.015189 8.704182 3.830511 4.353741 3.739011 4.846174 5.538119 6.028800 2.478399 2.618930 0.000000 2.912806 3.696660 6.777243 2.116468 6.870380 3.532788 2.933059 2.848987 4.533855 4.642748 2.181280 1.108892 4.233796 3.243976 5.870273 4.337407 5.738318 5.536935 6.362955 6.718566 5.932966 7.979124 7.328888 8.248762 2.649667 3.836817 4.271178 4.975083 4.393709 5.297987 3.087143 2.449263 1.794098 0.000000 5.596737 6.247210 2.631105 5.120453 3.183750 3.469951 4.412276 4.556733 2.173062 3.732901 5.227202 5.881663 4.236026 5.356195 1.106757 4.815892 3.645644 4.243970 2.089301 3.846564 5.301407 4.711148 5.953221 5.712996 5.450082 4.430060 2.762279 2.254370 4.834742 3.603735 4.750494 6.146342 6.467785 6.695815 0.000000 4.350782 5.973912 3.331057 4.522064 2.597565 2.753191 3.420405 4.200463 2.218275 2.592224 5.146254 5.512123 3.090358 4.860401 1.100603 4.050239 3.001572 2.732319 2.185051 2.574349 3.598573 3.418846 4.240359 4.180257 4.828881 4.351809 3.043647 2.815828 3.617253 2.063052 5.015988 6.135867 6.271988 6.124594 1.770571 0.000000 4.412907 2.857748 3.729010 3.338483 2.988690 4.569196 3.442129 5.679880 4.406050 5.484994 5.561188 4.716240 2.205872 2.266763 4.297448 1.089742 6.757756 2.915246 3.392291 3.181759 4.036659 4.367773 5.026007 5.155879 6.163438 6.523045 3.934289 5.471127 5.942760 5.104984 5.455130 6.601503 4.851174 5.335705 5.256888 4.571477 0.000000 0.993408 4.247115 6.482876 2.469505 5.603281 3.305720 2.008480 3.758682 4.569650 3.755068 4.116030 3.190436 2.709263 3.247343 5.292568 3.323125 5.254379 3.517351 5.660663 4.921601 3.431409 5.922179 4.759356 5.860321 3.398759 4.803491 4.666249 5.393568 3.340581 3.864229 4.868499 4.817012 3.992828 2.853790 6.335766 5.095712 4.230101 0.000000 4.585906 7.501254 6.458932 5.317994 6.416220 2.930055 4.385938 2.844969 3.483093 2.214700 4.282788 5.350574 5.380201 6.459236 4.173000 6.447526 1.104624 5.587982 5.672888 6.189052 5.807005 6.963775 6.622245 7.177814 3.016872 2.196503 4.442255 3.040033 2.546891 3.105089 4.589650 4.659049 6.332244 5.561236 4.296722 3.936355 7.389814 5.565440 0.000000 4.925034 7.323316 5.193552 5.401389 5.104554 2.915289 4.348673 3.583264 2.793793 2.214538 4.881108 5.818345 4.862524 6.244576 2.841703 5.915812 1.105276 4.803197 4.364609 5.024338 5.246316 5.706820 5.898310 6.128201 4.100585 3.122497 3.875477 2.449891 3.113753 2.565344 4.880922 5.542479 6.718862 6.272817 2.761876 2.536365 6.690351 5.887564 1.785848 0.000000 4.797143 8.185813 6.647835 6.015672 6.062881 3.564044 4.761683 4.107275 4.112068 2.183825 5.621523 6.405682 5.376169 7.012813 4.199768 6.628297 1.105639 5.100551 5.641186 5.565945 5.048727 6.013892 5.535378 6.020106 4.152811 3.772051 5.198710 3.976309 2.508941 2.469407 5.937361 6.167086 7.437290 6.571803 4.357604 3.532893 7.453795 5.773304 1.778443 1.781100 0.000000 6.091719 5.486822 2.467743 5.463853 1.025256 5.319218 4.979798 6.749523 4.529727 5.765380 7.045876 6.798587 3.643603 4.797285 3.410715 3.534894 6.550887 3.256684 2.050659 2.124647 4.483758 2.820321 4.851415 4.174622 7.436960 7.216471 4.436070 5.397888 6.583294 5.081887 6.684439 8.146505 7.114145 7.562865 3.942199 3.590886 3.067945 6.323042 7.418044 6.076822 7.073551 0.000000 2.483719 5.876407 6.326621 4.282796 4.646790 3.920686 3.072311 5.061672 4.914238 3.521864 5.932037 5.394833 2.729120 4.697009 4.869122 3.846073 4.921729 2.168368 5.194041 3.436167 1.093931 3.912941 2.178166 3.440346 4.853173 5.839369 5.371913 5.812008 3.298899 2.890999 6.468813 6.793332 6.246387 5.324882 5.878489 4.199281 4.414638 2.643935 5.667204 5.450404 5.049911 5.391969 0.000000 6.624837 7.603887 4.760333 6.971724 2.661346 6.187038 5.980812 7.756041 5.794085 5.917554 8.508926 8.343646 4.698488 6.655122 4.441967 5.223669 6.554078 3.453939 3.860801 2.168918 3.914170 1.095755 3.440306 2.182172 8.207590 8.139428 6.172767 6.583194 6.597452 4.905930 8.384053 9.585874 8.924375 8.879048 4.881504 3.901919 4.951652 6.955107 7.616944 6.193061 6.644948 2.738987 5.007865 0.000000 4.950350 8.036135 7.485932 6.665284 5.356523 5.943815 5.395282 7.231430 6.650430 5.138573 8.261408 7.850021 4.697599 6.886905 6.081410 5.728813 6.145577 3.453684 6.277088 3.925291 2.173413 3.437309 1.095089 2.181643 7.062576 7.821777 7.246821 7.482250 5.037414 4.189330 8.698567 9.146482 8.689206 7.825543 6.902103 5.157623 5.953393 5.128027 7.080200 6.529968 5.886970 5.934406 2.506978 4.349384 0.000000 6.602173 8.726057 6.887997 7.726780 4.630186 6.866889 6.517319 8.369311 7.020875 6.177416 9.342000 9.062501 5.425701 7.651050 5.940153 6.245737 6.909925 3.947818 5.786675 3.443949 3.441291 2.174873 2.183609 1.095263 8.502412 8.823762 7.577311 7.825531 6.493186 5.076319 9.502147 10.345463 9.798029 9.313859 6.530213 5.069379 6.146939 6.863979 7.986666 6.896889 6.681298 4.932454 4.349253 2.513851 2.519597 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:17,10,23,24,11,21,22,15,8,9,12,16,18,13,20,19,14,6,7,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:46OO1O1NNCCCCCCCC3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4s6;s6;s6;s6;s8;s4s11;s7;s2s4;s9;s13s14;s10;s13;s3s5s15;s5s18;s18;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s1;s17;s17;s17;s5;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3513060 0.2224193 0.2065266 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= 17766 NPrTT= 90670 LenC2= 16255 LenP2D= 52388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1070.52467046888 -1070.28270556716 0.241964901722 -1070.77067146546 -0.487965898301 -1070.89754088147 -0.126869416017 -1071.01392451923 -0.116383637759 -1071.02416400943 -0.010239490197 -1071.02683396400 -0.002669954567 -1071.02727176184 -0.000437797846 -1071.02734330010 -0.000071538253 -1071.02735138155 -0.000008081454 -1071.02761324845 -0.000261866903 -1071.02761486241 -0.000001613958 -1071.02761411918 0.000000743235 -1071.02761523931 -0.000001120130 -1071.02761532077 -0.000000081460 -1071.02761532767 -0.000000006908 -1071.02761532860 -0.000000000929 -1071.02761532877 -0.000000000163 -1071.02761532871 0.000000000057 -1071.02761532872 -0.000000000014 -1071.02761533 20 1.065740081712e+03 -6.971671494085e+03 2.596898000005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518606. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.45D+02 8.53D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.55D+02 2.17D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 6.14D-01 5.33D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.31D-04 8.23D-04. 95 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.70D-08 1.53D-05. 8 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.67D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.69D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.286 18.619 212.912 -7.764 -16.090 186.064 457.013 71.134 450.601 -16.151 -73.885 348.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7161S 2017-07-18T11:57:20.000+02:00 -18.78375 -18.73664 -18.73654 -14.03727 -14.02961 -10.01265 -10.00693 -9.99988 -9.96921 -9.94206 -9.94181 -9.93436 -9.93014 -9.92765 -9.92673 -9.92408 -9.92370 -9.92213 -9.90877 -9.90423 -9.90147 -9.89880 -9.89295 -9.88742 -0.96628 -0.95111 -0.94227 -0.86887 -0.86362 -0.79188 -0.76306 -0.76034 -0.71156 -0.69851 -0.68780 -0.68351 -0.66483 -0.63240 -0.60643 -0.58644 -0.57874 -0.57440 -0.55209 -0.54096 -0.51861 -0.50710 -0.49626 -0.48087 -0.47932 -0.44938 -0.44596 -0.43842 -0.43219 -0.41711 -0.41297 -0.40969 -0.39922 -0.39726 -0.39129 -0.38351 -0.37932 -0.36970 -0.36248 -0.35805 -0.35490 -0.34907 -0.34499 -0.33910 -0.33298 -0.32957 -0.32810 -0.32419 -0.32364 -0.31280 -0.30787 -0.29842 -0.28829 -0.27618 -0.27387 -0.27120 -0.26166 -0.24628 -0.23405 -0.21286 -0.20880 -0.20599 -0.20407 -0.09494 -0.06411 -0.05250 -0.02356 0.02907 0.03584 0.05887 0.06919 0.07237 0.07938 0.08394 0.09192 0.09448 0.09819 0.10560 0.11339 0.11909 0.12050 0.12443 0.12600 0.13222 0.13318 0.13849 0.14058 0.14620 0.14973 0.15314 0.15787 0.16137 0.16962 0.17670 0.18115 0.18329 0.18800 0.19088 0.19635 0.19896 0.20382 0.20912 0.21414 0.22196 0.22325 0.22915 0.23659 0.23868 0.24149 0.24935 0.25337 0.25717 0.26948 0.27160 0.27785 0.28351 0.29245 0.29917 0.30085 0.31339 0.31716 0.32138 0.32831 0.33242 0.34038 0.34483 0.35163 0.35515 0.36065 0.36630 0.36667 0.37249 0.38196 0.38382 0.39095 0.39315 0.39684 0.40745 0.41304 0.42120 0.42917 0.43176 0.43892 0.44746 0.45426 0.46347 0.46582 0.47630 0.48236 0.49281 0.50126 0.50885 0.51352 0.51874 0.52368 0.52951 0.53430 0.55247 0.55900 0.56966 0.57287 0.58206 0.59673 0.60134 0.60626 0.62141 0.63273 0.64388 0.65164 0.66497 0.66886 0.67665 0.69157 0.69802 0.72860 0.73511 0.75099 0.77345 0.78735 0.79322 0.80589 0.80833 0.82450 0.84020 0.84830 0.86990 0.87928 0.88708 0.89304 0.90633 0.91464 0.91539 0.93242 0.94301 0.95827 0.97366 0.98017 0.99882 1.00648 1.02136 1.02347 1.03003 1.04870 1.06986 1.07645 1.08663 1.09641 1.10287 1.11969 1.12635 1.14041 1.15733 1.17018 1.18065 1.18233 1.20331 1.21428 1.22221 1.23388 1.26300 1.26577 1.27936 1.32540 1.35438 1.37016 1.38254 1.40982 1.43957 1.46890 1.47317 1.51192 1.54779 1.58435 1.69770 1.73334 1.81279 22.30823 22.44589 22.45407 22.50784 22.53177 22.56111 22.56951 22.58822 22.60848 22.63664 22.64017 22.66230 22.67804 22.68354 22.69858 22.70347 22.73139 22.75365 22.77306 31.52849 31.55629 41.54589 41.56579 41.58065 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.421430 -0.239739 -0.231956 -0.206926 -0.432029 0.419475 -0.037824 -0.508274 -0.524000 -0.454891 -0.414519 -0.403481 0.359688 0.132377 -0.483446 -0.518479 -0.745655 0.272401 0.077614 0.201879 -0.408669 -0.391702 -0.249095 -0.224274 0.222612 0.228401 0.257526 0.224304 0.242512 0.227665 0.231682 0.206000 0.259409 0.216319 0.237848 0.247133 0.286016 0.351932 0.222399 0.235399 0.219875 0.320040 0.274084 0.251422 0.235295 0.235082 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.069498 -0.239739 -0.231956 -0.206926 -0.111989 0.419475 -0.037824 -0.057261 -0.042169 0.015286 0.023163 0.072247 0.359688 0.132377 0.001535 -0.232463 -0.067982 0.272401 0.077614 0.201879 -0.134585 -0.140280 -0.013800 0.010808 0.00000 1.17688813e+00 2.08149776e+00 -7.44754587e-01 2.64285530e+02 1.86186851e+01 2.12911916e+02 -7.76354934e+00 -1.60895201e+01 1.86064204e+02 -3.6230 -0.0002 0.0003 0.0006 2.8095 15.1493 56.0229 70.0941 72.9529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.9755 70.0551 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