Gaussian 09 GINC-KIMIK2064 CBGUSER 000210966 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,18,19,16,17,15,22,13,14,11,12,7,20,8,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(19,20)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:49O1O1NCC3C3CC3C3C3C3C3C3C3C2C3C3C3C3CC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s5;s6s9;s9;s10;s8;s8;s7;s11;s12s16;s13;s14;s3;s18s19;s15s20;s3;s3;s23;s24;s7;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27028.inp" -scrdir="/scratch/" chk=000210966.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 000210966 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 20 21 23 23 23 24 24 24 25 25 25 26 26 26 5 6 20 23 24 5 6 7 8 9 10 15 27 28 13 14 10 11 12 16 29 17 30 18 31 19 32 22 17 33 34 21 35 21 36 22 37 38 39 25 40 41 26 42 43 44 45 46 47 48 49 1.2022 1.2027 1.5051 1.5023 1.5017 1.5585 1.5579 1.5467 1.5147 1.4947 1.4944 1.4399 1.1178 1.1179 1.4038 1.4037 1.4135 1.3855 1.3856 1.4088 1.0906 1.4087 1.0904 1.397 1.0941 1.397 1.0942 1.2067 1.3951 1.0906 1.0904 1.398 1.0892 1.398 1.0892 1.4461 1.1219 1.1182 1.088 1.5295 1.1108 1.1148 1.5292 1.1113 1.1143 1.0947 1.0954 1.0997 1.0946 1.0955 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 23 5 5 5 6 6 7 1 1 4 2 2 4 4 4 4 15 15 27 4 4 13 5 5 10 6 6 9 9 9 16 10 10 17 8 8 18 8 8 19 11 11 17 12 12 16 13 13 21 14 14 21 3 3 3 22 22 37 18 18 19 3 3 3 25 25 40 3 3 3 26 26 42 23 23 23 44 44 45 24 24 24 47 47 48 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 6 7 8 7 8 8 4 9 9 4 10 10 15 27 28 27 28 28 13 14 14 10 11 11 9 12 12 16 29 29 17 30 30 18 31 31 19 32 32 17 33 33 16 34 34 21 35 35 21 36 36 22 37 38 37 38 38 19 39 39 25 40 41 40 41 41 26 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.0925 110.3577 111.3446 103.9195 109.5308 112.235 109.6375 112.2524 109.1452 125.7999 126.5992 107.5993 125.8833 126.4863 107.6257 112.8092 108.7811 108.765 110.0937 110.1133 106.0392 120.404 120.3935 119.1509 110.3788 128.5891 121.0298 110.3782 128.5886 121.0297 118.0658 120.8614 121.0723 118.0739 120.8369 121.089 120.3189 120.4601 119.2194 120.3204 120.4518 119.2264 120.9068 119.2333 119.8594 120.8934 119.2689 119.8375 120.3033 119.6551 120.0414 120.3026 119.6523 120.0449 110.6184 107.658 113.1446 108.8752 109.7861 106.5782 119.5831 120.2088 120.2075 109.8417 112.9146 108.2602 110.3396 108.7867 106.5507 110.2446 112.9608 107.7686 110.2605 108.9272 106.51 110.8346 112.1525 110.5403 108.0222 108.0339 107.0834 111.0503 112.2392 110.7114 107.8514 107.8827 106.9017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A88 A89 A90 A91 7 15 7 15 15 22 15 22 22 20 22 20 9 11 9 11 -1 -1 -2 -2 180.7096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9098 180.0308 179.6536 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 23 23 23 24 24 24 20 20 20 24 24 24 20 20 20 23 23 23 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 1 1 4 4 2 2 4 4 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 13 13 5 5 11 11 5 5 10 10 6 6 9 9 9 9 29 29 10 10 30 30 8 8 31 31 8 8 32 32 11 11 33 33 13 13 35 35 14 14 36 36 3 3 3 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 22 37 38 22 37 38 25 40 41 25 40 41 26 42 43 26 42 43 1 9 1 9 1 9 2 10 2 10 2 10 15 27 28 15 27 28 15 27 28 13 14 13 14 13 14 10 11 10 11 9 12 9 12 3 37 38 3 37 38 3 37 38 18 31 18 31 19 32 19 32 6 12 6 12 16 29 16 29 17 30 17 30 17 33 17 33 16 34 16 34 21 35 21 35 21 36 21 36 12 34 12 34 19 39 19 39 18 39 18 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -66.0162 175.1344 57.6367 169.9814 51.1321 -66.3657 163.0689 -73.309 44.4105 -73.492 50.1302 167.8497 -72.9959 50.8597 168.2381 163.1472 -72.9971 44.3813 -176.651 2.9108 -59.5676 119.9941 61.8286 -118.6097 176.1778 -3.0704 59.1688 -120.0794 -62.3134 118.4384 -58.3353 179.2072 64.1356 55.0917 -67.3658 177.5626 178.4237 55.9662 -59.1054 149.4276 -33.2077 32.8081 -149.8271 -88.9555 88.4093 177.8154 -1.6268 -1.7418 178.816 -177.0533 2.2627 2.189 -178.495 -21.0047 97.163 -146.6895 100.8548 -140.9776 -24.83 -142.8557 -24.688 91.4595 178.9862 -0.5566 1.5889 -177.9539 -178.9839 0.5901 -1.5863 177.9876 -0.2806 -179.6567 179.2106 -0.1655 179.6648 -0.08 0.275 -179.4698 -179.3194 0.5037 -0.0676 179.7555 -0.1587 -179.9055 179.5855 -0.1613 0.1833 -179.9911 -179.6393 0.1863 -0.574 179.5904 178.9745 -0.8611 0.5687 -179.5925 -179.0105 0.8283 -0.0712 -179.8958 179.674 -0.1506 -0.4609 179.8149 179.3741 -0.3501 0.4635 -179.8123 -179.3746 0.3496 -169.8506 69.329 -50.0941 65.0343 -55.7861 -175.2092 -51.5172 -172.3376 68.2393 -168.2147 70.9722 -48.3945 66.3806 -54.4325 -173.7993 -50.1591 -170.9722 69.6611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17693 LenP2D= 54843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.79D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00068 0.00131 0.00348 0.00371 0.00416 0.00454 0.00523 0.00610 0.01078 0.01478 0.01579 0.01740 0.02027 0.02045 0.02061 0.02072 0.02077 0.02082 0.02094 0.02110 0.02120 0.02122 0.02122 0.02124 0.02132 0.02160 0.02170 0.02741 0.02772 0.02944 0.03256 0.03511 0.04011 0.04218 0.04496 0.04616 0.05179 0.05327 0.05425 0.05471 0.05530 0.05620 0.05722 0.06175 0.06444 0.07485 0.08220 0.08425 0.09268 0.09540 0.09613 0.12603 0.12667 0.12939 0.13004 0.13456 0.14806 0.15460 0.15843 0.15965 0.15988 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16015 0.16030 0.16054 0.16105 0.16308 0.19098 0.19511 0.19979 0.21290 0.22003 0.22017 0.22026 0.22575 0.23648 0.24226 0.24548 0.24865 0.24930 0.25000 0.25435 0.25662 0.26084 0.26633 0.29234 0.29630 0.29721 0.30934 0.31480 0.31586 0.31731 0.31832 0.31882 0.32008 0.32098 0.32166 0.32302 0.32541 0.33039 0.33237 0.33603 0.33764 0.33928 0.34251 0.34313 0.34364 0.34439 0.34625 0.34747 0.34753 0.34764 0.34806 0.34877 0.34908 0.35026 0.35903 0.37409 0.38886 0.39617 0.40743 0.41514 0.41847 0.41981 0.43654 0.45135 0.45470 0.45911 0.46252 0.46755 0.46967 0.53000 0.78132 1.03613 1.10410 RFO step: Lambda=-1.76278313D-08. 1 2 0.00093638 0.00000052 0.00000037 0.00000001 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 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 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 2.37789 2.37888 2.82157 2.81798 2.81227 2.94459 2.94267 2.97282 2.92920 2.81432 2.81453 2.78217 2.09051 2.09101 2.68260 2.68346 2.67789 2.66471 2.66502 2.67017 2.06819 2.66993 2.06855 2.66995 2.06781 2.66893 2.06858 2.33132 2.69083 2.07017 2.07019 2.67031 2.07097 2.67084 2.07096 2.78667 2.08897 2.12223 2.07077 2.90985 2.11853 2.08776 2.91233 2.12104 2.08651 2.08951 2.08890 2.08666 2.08970 2.08813 2.08613 1.95141 1.93539 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-0.00004 0.00003 0.00002 0.00007 0.00014 0.00013 -0.00129 -0.00121 -0.00122 -0.00114 -0.00128 -0.00120 0.00009 0.00010 0.00014 0.00015 -0.00028 -0.00023 -0.00022 -0.00017 -0.00013 -0.00010 -0.00011 -0.00012 -0.00009 -0.00011 -0.00027 -0.00024 -0.00026 0.00003 0.00013 -0.00004 0.00006 -0.00004 0.00008 0.00004 0.00016 0.00005 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00009 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00009 -0.00008 -0.00001 0.00000 -0.00013 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00054 0.00055 0.00051 0.00057 0.00057 0.00053 0.00055 0.00055 0.00051 0.00130 0.00130 0.00121 0.00129 0.00129 0.00120 0.00126 0.00126 0.00117 2.37792 2.37892 2.82158 2.81804 2.81234 2.94462 2.94269 2.97270 2.92919 2.81431 2.81452 2.78219 2.09053 2.09102 2.68257 2.68348 2.67789 2.66472 2.66502 2.67017 2.06818 2.66993 2.06854 2.66998 2.06779 2.66892 2.06859 2.33132 2.69083 2.07017 2.07019 2.67029 2.07097 2.67085 2.07095 2.78668 2.08895 2.12226 2.07076 2.90987 2.11852 2.08775 2.91235 2.12105 2.08650 2.08951 2.08888 2.08666 2.08969 2.08812 2.08613 1.95138 1.93540 1.96814 1.79328 1.93116 1.95149 1.92981 1.96089 1.89627 2.19296 2.19854 1.89142 2.19400 2.19701 1.89181 1.97403 1.87434 1.87263 1.92827 1.93003 1.88093 2.10907 2.09706 2.07458 1.91895 2.24891 2.11504 1.91937 2.24895 2.11462 2.05742 2.10124 2.12453 2.05759 2.10092 2.12468 2.10182 2.09250 2.08884 2.10276 2.08989 2.09054 2.11082 2.09158 2.08078 2.11084 2.09145 2.08089 2.10260 2.08500 2.09558 2.10180 2.08535 2.09604 1.97661 1.88619 1.94657 1.89521 1.89544 1.85957 2.08270 2.10019 2.10029 1.97164 1.94204 1.86933 1.91951 1.89206 1.86477 1.98093 1.94249 1.87204 1.91499 1.88899 1.85910 1.91887 1.96717 1.91474 1.87666 1.89675 1.88798 1.92192 1.96602 1.91907 1.87176 1.89659 1.88657 3.10145 3.15587 3.17002 3.13182 -1.07684 3.10603 1.06763 2.99352 0.89320 -1.14520 2.81203 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-0.95042 -3.03891 1.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004782 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.625318e-08 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 1 2 3 3 3 4 4 4 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 20 21 23 23 23 24 24 24 25 25 25 26 26 26 5 6 20 23 24 5 6 7 8 9 10 15 27 28 13 14 10 11 12 16 29 17 30 18 31 19 32 22 17 33 34 21 35 21 36 22 37 38 39 25 40 41 26 42 43 44 45 46 47 48 49 1.2583 1.2589 1.4931 1.4912 1.4882 1.5582 1.5572 1.5732 1.5501 1.4893 1.4894 1.4723 1.1062 1.1065 1.4196 1.42 1.4171 1.4101 1.4103 1.413 1.0944 1.4129 1.0946 1.4129 1.0942 1.4123 1.0946 1.2337 1.4239 1.0955 1.0955 1.4131 1.0959 1.4133 1.0959 1.4746 1.1054 1.123 1.0958 1.5398 1.1211 1.1048 1.5411 1.1224 1.1041 1.1057 1.1054 1.1042 1.1058 1.105 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 23 5 5 5 6 6 7 1 1 4 2 2 4 4 4 4 15 15 27 4 4 13 5 5 10 6 6 9 9 9 16 10 10 17 8 8 18 8 8 19 11 11 17 12 12 16 13 13 21 14 14 21 3 3 3 22 22 37 18 18 19 3 3 3 25 25 40 3 3 3 26 26 42 23 23 23 44 44 45 24 24 24 47 47 48 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 24 6 7 8 7 8 8 4 9 9 4 10 10 15 27 28 27 28 28 13 14 14 10 11 11 9 12 12 16 29 29 17 30 30 18 31 31 19 32 32 17 33 33 16 34 34 21 35 35 21 36 36 22 37 38 37 38 38 19 39 39 25 40 41 40 41 41 26 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.8078 110.8898 112.7709 102.7478 110.6433 111.8218 110.5703 112.3468 108.6458 125.6482 125.9673 108.3694 125.7088 125.8792 108.3911 113.1043 107.3903 107.2892 110.4853 110.5819 107.7712 120.8311 120.1622 118.8646 109.9471 128.8543 121.1825 109.9718 128.8547 121.1591 117.8816 120.3912 121.7268 117.8913 120.3729 121.7358 120.4261 119.8884 119.6838 120.4787 119.7436 119.7777 120.9411 119.8388 119.2194 120.9418 119.8318 119.2259 120.4695 119.4625 120.0678 120.4246 119.4815 120.0937 113.2523 108.0718 111.5314 108.5867 108.6002 106.5434 119.3298 120.332 120.3378 112.9666 111.2722 107.1054 109.979 108.4054 106.8437 113.4973 111.2976 107.262 109.7197 108.2316 106.5172 109.9425 112.7101 109.7096 107.5256 108.6761 108.1699 110.118 112.641 109.9589 107.2458 108.6687 108.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 A89 A90 7 15 7 15 22 15 22 20 22 9 11 9 -1 -1 -2 177.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8126 181.6252 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 23 23 23 24 24 24 20 20 20 24 24 24 20 20 20 23 23 23 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 1 1 4 4 2 2 4 4 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 13 13 5 5 11 11 5 5 10 10 6 6 9 9 9 9 29 29 10 10 30 30 8 8 31 31 8 8 32 32 11 11 33 33 13 13 35 35 14 14 36 36 3 3 3 40 40 40 41 41 41 3 3 3 42 42 42 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 20 20 20 20 20 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 22 37 38 22 37 38 25 40 41 25 40 41 26 42 43 26 42 43 1 9 1 9 1 9 2 10 2 10 2 10 15 27 28 15 27 28 15 27 28 13 14 13 14 13 14 10 11 10 11 9 12 9 12 3 37 38 3 37 38 3 37 38 18 31 18 31 19 32 19 32 6 12 6 12 16 29 16 29 17 30 17 30 17 33 17 33 16 34 16 34 21 35 21 35 21 36 21 36 12 34 12 34 19 39 19 39 18 39 18 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -61.7151 177.9452 61.1547 171.492 51.1522 -65.6382 161.099 -74.6226 41.8103 -73.1347 51.1436 167.5766 -71.4582 52.901 169.0478 162.2819 -73.3589 42.7879 -171.3687 7.2857 -53.3224 125.332 67.9344 -113.4112 171.2721 -7.1422 53.1744 -125.2399 -68.3924 113.1934 -59.0905 178.7467 63.1231 54.0658 -68.097 176.2795 177.7925 55.6297 -59.9939 146.6945 -37.6882 31.7592 -152.6235 -90.9001 84.7172 173.6672 -4.8656 -4.9818 176.4854 -173.825 4.7878 4.5859 -176.8014 -32.6725 87.2729 -157.0373 86.9509 -153.1037 -37.4139 -152.9336 -32.9882 82.7016 176.5733 -2.9561 0.9001 -178.6293 -176.5989 3.4057 -0.8959 179.1086 0.249 -178.4886 178.9135 0.1759 178.674 -1.0864 0.2861 -179.4743 -178.9899 0.9841 -0.5136 179.4604 -0.4012 179.9117 179.3558 -0.3313 0.3966 -179.8662 -179.5769 0.1602 -0.328 179.8545 179.2023 -0.6151 0.3189 -179.8063 -179.6857 0.1892 0.0605 -179.6782 179.7496 0.0109 -0.2615 179.9649 179.5548 -0.2188 0.2661 -179.9603 -179.608 0.1655 -174.7255 65.333 -55.2649 60.2913 -59.6501 179.7519 -56.1906 -176.132 63.27 -173.4661 66.8717 -53.75 61.3249 -58.3373 -178.959 -54.527 -174.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 AuxInfo=1/0/N:25,26,23,24,21,18,19,16,17,15,22,13,14,11,12,7,20,8,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(19,20)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:49O1O1NCC3C3CC3C3C3C3C3C3C3C2C3C3C3C3CC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s5;s6s9;s9;s10;s8;s8;s7;s11;s12s16;s13;s14;s3;s18s19;s15s20;s3;s3;s23;s24;s7;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762377 0.000000 5.726656 5.164198 0.000000 2.462977 2.463694 5.265958 0.000000 1.202176 3.624517 5.130374 1.558538 0.000000 3.623850 1.202659 4.816940 1.557889 2.454429 0.000000 3.059015 3.059309 4.838599 1.546666 2.536329 2.537465 0.000000 3.108435 3.112952 6.766901 1.514667 2.551438 2.551157 2.494597 0.000000 2.412903 3.542533 4.698479 2.464135 1.494719 2.388006 3.552424 3.547372 0.000000 3.543045 2.411878 4.507364 2.463790 2.388254 1.494430 3.554169 3.545759 1.413537 0.000000 3.078046 4.795630 5.026674 3.821839 2.595615 3.702797 4.824066 4.817915 1.385503 2.436558 0.000000 4.796683 3.076231 4.664888 3.821425 3.703153 2.595399 4.827580 4.814682 2.436606 1.385561 2.841975 0.000000 4.492450 2.948234 7.466590 2.533155 3.805009 2.921448 3.316912 1.403753 4.526127 4.128899 5.819830 5.190973 0.000000 2.942765 4.497547 7.668725 2.533005 2.923422 3.806162 3.311674 1.403733 4.134570 4.527763 5.199863 5.820178 2.420886 0.000000 3.490117 3.436869 3.481821 2.488379 2.961020 2.931574 1.439865 3.791352 3.580890 3.569577 4.660353 4.644735 4.593667 4.608800 0.000000 4.462965 5.152079 5.155720 4.807302 3.833970 4.256785 5.827579 5.815777 2.396051 2.777173 1.408811 2.439001 6.615444 6.360283 5.526224 0.000000 5.153856 4.461032 4.986731 4.807214 4.257278 3.833700 5.829234 5.814373 2.777350 2.396119 2.439246 1.408716 6.353216 6.618680 5.520163 1.395054 0.000000 5.436378 4.255523 8.856389 3.818394 4.931063 4.287707 4.529906 2.429444 5.711090 5.401517 6.926034 6.405763 1.397034 2.793043 5.884661 7.736445 7.512947 0.000000 4.249019 5.442726 9.027131 3.818300 4.288962 4.932052 4.526066 2.429443 5.406676 5.711640 6.414949 6.924530 2.793062 1.397032 5.896446 7.519872 7.738332 2.416239 0.000000 5.325443 5.226204 1.505050 4.913392 4.905898 4.854531 4.092618 6.350915 4.926847 4.901284 5.477198 5.433905 7.116744 7.148767 2.652822 5.953522 5.934659 8.458996 8.485893 0.000000 5.342709 5.349633 9.560792 4.325558 5.130722 5.130723 5.032877 2.811079 6.085699 6.083307 7.187189 7.181487 2.424231 2.424216 6.445575 8.141596 8.138866 1.397965 1.397960 9.074506 0.000000 4.220604 4.135054 2.426781 3.551216 3.740469 3.694477 2.646539 4.943377 4.036198 4.015147 4.873424 4.840848 5.725923 5.752300 1.206724 5.570374 5.556941 7.047699 7.069093 1.446110 7.639287 0.000000 6.317866 4.477822 1.502323 5.278447 5.486484 4.460872 4.952748 6.695627 4.944481 4.313387 5.458194 4.251273 7.127031 7.800347 3.769536 5.394591 4.832788 8.514092 9.084123 2.479830 9.404668 2.963443 0.000000 6.938390 6.621161 1.501744 6.727586 6.453842 6.283815 6.274178 8.235998 5.938925 5.836932 6.014176 5.813337 8.965217 9.082608 4.879411 5.978133 5.880557 10.354647 10.456254 2.468393 11.037058 3.741960 2.480836 0.000000 6.781091 4.728957 2.481188 5.797822 5.857173 4.708110 5.853224 7.168855 4.947219 4.184712 5.216111 3.637566 7.539700 8.296684 4.838664 4.764608 3.980778 8.907946 9.555968 3.804822 9.832020 4.193214 1.529525 3.078598 0.000000 6.787381 7.471215 2.486566 7.120419 6.538492 6.915947 6.711899 8.620615 6.073208 6.313180 5.899497 6.389096 9.535733 9.268605 5.352444 5.968550 6.211767 10.896684 10.664153 3.064436 11.413079 4.260555 3.808381 1.529208 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5.704634 5.402416 6.906867 6.396682 1.412879 2.820775 5.980622 7.696275 7.475078 0.000000 4.380028 5.590631 9.230109 3.877231 4.360449 5.006710 4.544197 2.458798 5.430667 5.747890 6.429032 6.968381 2.821860 1.412337 5.958068 7.525671 7.759872 2.439441 0.000000 5.371662 5.171417 1.493111 4.981892 4.997050 4.890452 4.179739 6.458004 5.112544 5.048724 5.741393 5.622499 7.236775 7.258340 2.708229 6.245517 6.191238 8.585405 8.603231 0.000000 5.483256 5.513906 9.733893 4.396936 5.202659 5.217496 5.076398 2.848340 6.102991 6.112490 7.189701 7.208274 2.453109 2.452335 6.527795 8.128376 8.136771 1.413067 1.413349 9.202565 0.000000 4.247985 4.090055 2.478388 3.601424 3.812231 3.724878 2.705145 5.029563 4.200574 4.151611 5.101144 5.016681 5.830754 5.831952 1.233683 5.818394 5.781520 7.155021 7.155724 1.474642 7.741532 0.000000 6.564239 4.423061 1.491212 5.422526 5.751204 4.610902 5.017550 6.837718 5.398204 4.714798 6.062568 4.763580 7.225652 7.974681 3.823926 6.093632 5.492370 8.611908 9.247657 2.471314 9.537549 2.981225 0.000000 7.146208 6.513179 1.488187 6.842229 6.666808 6.333517 6.377090 8.377297 6.272597 6.064589 6.502306 6.084803 9.068003 9.273949 4.958629 6.515624 6.312261 10.470629 10.648725 2.455342 11.198059 3.779633 2.481186 0.000000 7.169878 4.575884 2.527197 5.965885 6.218751 4.834137 5.930041 7.321514 5.517442 4.637200 6.004503 4.228255 7.588027 8.532396 4.921390 5.685532 4.829508 8.963451 9.773793 3.828287 9.972828 4.239528 1.539828 3.143662 0.000000 7.047409 7.378236 2.533510 7.280964 6.781104 6.956757 6.905676 8.827244 6.364377 6.470342 6.314007 6.525361 9.698628 9.547929 5.513094 6.363786 6.467849 11.086856 10.955201 3.103716 11.665490 4.368858 3.843416 1.541138 4.367043 0.000000 4.108388 2.907984 5.416554 2.176893 3.512339 2.845819 1.106249 2.697759 4.464480 4.178102 5.832534 5.384219 3.092712 3.639882 2.128687 6.739951 6.552574 4.220585 4.635555 4.685654 4.884775 3.264064 5.201357 6.858062 6.111664 7.574968 0.000000 2.851295 4.123557 5.674643 2.175737 2.803328 3.509146 1.106513 2.733080 4.136100 4.437729 5.333366 5.804359 3.768615 3.028003 2.130095 6.504289 6.700775 4.754569 4.193223 4.703755 4.938497 3.277907 5.920004 7.017827 6.914252 7.385876 1.787562 0.000000 2.943215 5.761198 6.088101 4.368490 2.906151 4.558151 5.351482 5.226864 2.178916 3.453465 1.094437 3.971209 6.357714 5.356141 5.297131 2.195630 3.468962 7.384608 6.544077 6.135758 7.472195 5.524687 6.805384 6.963103 6.872052 6.561657 6.332471 5.533446 0.000000 5.760501 2.941215 5.164169 4.368028 4.557731 2.906156 5.346142 5.238684 3.453447 2.179026 3.971415 1.094630 5.315695 6.423046 5.229937 3.469119 2.195769 6.523993 7.451853 5.940833 7.502179 5.388433 4.644772 6.266088 3.904055 6.918634 5.590093 6.313457 5.065668 0.000000 5.123290 2.305057 7.155250 2.786226 4.169729 2.618551 3.498469 2.181886 4.593974 3.870997 5.916140 4.752991 1.094235 3.439458 4.596955 6.513831 6.024063 2.173660 3.915989 6.951446 3.440677 5.625975 6.606913 8.634020 6.874420 9.404191 3.033452 4.144020 6.630856 4.701808 0.000000 2.295416 5.136511 7.686040 2.770309 2.648295 4.197345 3.383282 2.181078 3.951903 4.669192 4.855335 6.011812 3.438855 1.094647 4.545303 6.141178 6.628415 3.915388 2.174524 6.990750 3.441193 5.628001 7.992040 9.012668 8.618696 9.123333 3.971392 2.870401 4.799232 6.719593 4.347699 0.000000 5.255733 6.300035 6.360834 5.875276 4.774207 5.372615 6.967990 6.798724 3.417110 3.900155 2.176467 3.451050 7.600151 7.262070 6.707536 1.095486 2.179588 8.678968 8.385017 6.971505 9.038791 6.684433 6.867168 6.993573 6.379650 6.651667 7.791525 7.454138 2.533677 4.364806 7.578830 6.956728 0.000000 6.300152 5.254441 5.942864 5.875102 5.372201 4.774361 6.965520 6.803700 3.899996 3.417216 3.451221 2.176287 7.196159 7.676816 6.680551 2.179669 1.095499 8.333571 8.750900 6.886057 9.052055 6.628051 5.912453 6.658792 4.993581 6.825017 7.506353 7.752873 4.364722 2.533682 6.832672 7.700119 2.493577 0.000000 6.603219 4.786508 9.602679 4.754239 5.938841 4.985559 5.406642 3.446450 6.538575 6.059301 7.742324 6.907757 2.172648 3.916649 6.738411 8.410790 8.043255 1.095908 3.435277 9.275511 2.179343 7.877264 9.078324 11.087955 9.349898 11.806515 4.879215 5.662334 8.297101 6.876903 2.493808 5.011261 9.399817 8.818569 0.000000 4.759652 6.632276 10.004944 4.746113 4.992668 5.969438 5.331988 3.447041 6.108394 6.600840 6.970209 7.830699 3.917730 2.172363 6.702724 8.130487 8.509552 3.435403 1.095903 9.304817 2.179871 7.878363 10.131070 11.385893 10.698700 11.585288 5.509542 4.807936 6.926641 8.389492 5.011850 2.495324 8.911176 9.510823 4.345484 0.000000 5.282162 5.975861 2.115509 5.411699 5.136711 5.506277 4.654873 6.887265 5.282713 5.491811 5.712023 6.096207 7.822571 7.516169 3.233627 6.288733 6.464273 9.147134 8.886785 1.105433 9.629436 2.106114 3.411947 2.608760 4.621321 2.666593 5.325700 4.981065 5.922204 6.564100 7.659014 7.091667 6.896792 7.175238 9.919148 9.488110 0.000000 6.243090 5.732256 2.172881 5.691079 5.896589 5.630488 4.664420 7.083099 6.128774 5.977938 6.834876 6.555045 7.764504 7.895748 3.240427 7.341231 7.213304 9.071975 9.183979 1.123037 9.720774 2.119489 2.767766 2.785656 4.266141 3.621631 4.977564 5.141147 7.230085 6.760558 7.434516 7.676857 8.080859 7.876383 9.705380 9.891267 1.786106 0.000000 6.481972 6.515201 10.820198 5.492626 6.264952 6.280853 6.126992 3.944139 7.147780 7.158168 8.184939 8.205732 3.446586 3.445947 7.588176 9.102640 9.112190 2.182086 2.182403 10.274153 1.095803 8.808536 10.597221 12.286914 11.018913 12.758774 5.880159 5.935776 8.432513 8.466429 4.345350 4.346345 9.981988 9.997291 2.515539 2.516342 10.699807 10.765095 0.000000 7.478124 5.174791 2.166463 6.264162 6.710112 5.512421 5.662167 7.624106 6.466864 5.767103 7.167723 5.827391 7.932623 8.769418 4.450101 7.212201 6.586962 9.282731 10.005371 2.874089 10.242780 3.564231 1.121079 2.701106 2.192610 4.213670 5.705879 6.526078 7.885449 5.615880 7.269245 8.813711 7.970711 6.958540 9.689859 10.895893 3.828189 2.719968 11.280412 0.000000 5.942906 3.456064 2.100816 4.518897 5.066423 3.731791 4.076587 5.866528 4.877385 4.114146 5.760287 4.384428 6.190972 7.045586 3.031483 5.948496 5.335866 7.562847 8.275193 2.544705 8.508955 2.470433 1.104793 3.398582 2.160070 4.627796 4.158798 5.040119 6.534021 4.258510 5.565186 7.146403 6.842369 5.891546 8.018218 9.186246 3.590549 2.866233 9.557462 1.787501 0.000000 7.835891 7.092790 2.165150 7.450896 7.404429 7.018793 6.777540 8.955665 7.164319 6.931038 7.495927 7.032931 9.607390 9.850239 5.323954 7.587189 7.363908 10.989561 11.201642 2.678825 11.728071 4.107794 2.876889 1.122406 3.764957 2.191397 7.158271 7.372073 7.931991 7.149025 9.154952 9.601814 8.095051 7.725365 11.580407 11.936779 2.866220 2.536077 12.804066 2.654242 3.762012 0.000000 7.792910 6.691567 2.099760 7.335800 7.192134 6.612378 7.026345 8.854672 6.603144 6.236862 6.759581 6.008179 9.443133 9.838407 5.675515 6.543362 6.169246 10.854064 11.198527 3.385261 11.666486 4.570606 2.569215 1.104132 2.680247 2.158460 7.449855 7.766485 7.319268 6.059007 8.918805 9.646234 6.966875 6.340867 11.406062 11.984326 3.659417 3.709145 12.752636 2.764071 3.630400 1.784256 0.000000 7.736188 4.425625 3.471577 6.216988 6.691406 4.954525 6.209447 7.436424 6.018706 4.941881 6.628930 4.467122 7.494274 8.737316 5.365430 6.274916 5.243795 8.814689 9.890628 4.615953 9.932709 4.846191 2.180629 4.136558 1.105722 5.439372 6.207789 7.257456 7.571256 3.886540 6.662276 8.956625 7.023434 5.341171 9.075827 10.872735 5.518252 4.918749 10.938835 2.528843 2.469920 4.603920 3.645419 0.000000 7.982040 5.667190 2.872442 6.974197 7.095629 5.871979 6.921925 8.364535 6.315582 5.533011 6.618677 4.994674 8.672721 9.540200 5.820702 6.168021 5.357594 10.051714 10.807118 4.309116 11.044432 5.000891 2.215229 2.934021 1.105396 4.099517 7.152027 7.864539 7.432731 4.697000 7.969389 9.568171 6.713484 5.358354 10.443294 11.710001 4.959948 4.682563 12.095769 2.566114 3.103672 3.529243 2.128536 1.783436 0.000000 6.505512 4.171169 2.749504 5.427282 5.519480 4.236390 5.650610 6.777754 4.640381 3.771314 5.024521 3.221987 7.110064 7.950989 4.762014 4.612587 3.730267 8.487297 9.201404 4.015395 9.445658 4.217556 2.176516 3.518725 1.104214 4.445206 5.955672 6.626576 5.931883 3.005035 6.460954 8.012968 5.309709 3.911691 8.923378 10.105500 4.688161 4.694933 10.496926 3.106358 2.512287 4.359605 3.129428 1.795509 1.789536 0.000000 8.105812 8.390269 3.475785 8.378992 7.859298 8.009014 8.002418 9.926353 7.385069 7.474700 7.236276 7.417074 10.782940 10.647653 6.597799 7.171675 7.261908 12.175807 12.056048 4.102717 12.766882 5.432902 4.630206 2.184103 5.002590 1.105824 8.650345 8.477131 7.455059 7.764136 10.462077 10.210132 7.346015 7.499480 12.881091 12.678596 3.661740 4.455904 13.860679 4.844887 5.523454 2.536265 2.460299 6.042680 4.512022 5.163531 0.000000 6.712225 7.587854 2.891741 7.169814 6.621919 7.082130 6.649921 8.687769 6.425819 6.702030 6.425980 6.971859 9.654021 9.285597 5.257199 6.701058 6.965342 11.008034 10.686764 2.897827 11.483515 4.128427 4.325763 2.215227 5.117995 1.104992 7.371248 6.980217 6.535054 7.457823 9.459167 8.776900 7.016352 7.453312 11.785587 11.246338 2.126793 3.355553 12.565736 4.659213 4.943698 2.554467 3.100480 6.167449 5.005311 5.182598 1.779997 0.000000 6.550035 7.085156 2.751588 6.920592 6.261952 6.549293 6.777405 8.453406 5.675215 5.857697 5.448825 5.824153 9.357725 9.147325 5.491969 5.402627 5.592487 10.739618 10.556860 3.469326 11.289718 4.476078 4.036590 2.180654 4.301464 1.103934 7.527838 7.274831 5.686590 6.310076 9.097973 8.705729 5.609428 5.926174 11.480334 11.173977 3.040114 4.237254 12.382270 4.649920 4.736369 3.108071 2.527091 5.406936 4.087721 4.109125 1.795281 1.788052 0.000000 0.3370678 0.1250088 0.1157666 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= 292 292 292 292 293 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17548 LenP2D= 53946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 290 290 290 290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.43813345017 -1093.59097299382 -0.152839543654 -1093.72319770903 -0.132224715211 -1092.85998707765 0.863210631379 -1093.81300813379 -0.953021056141 -1093.88396885231 -0.070960718517 -1093.88833466133 -0.004365809017 -1093.88850869644 -0.000174035111 -1093.88852244183 -0.000013745395 -1093.88852849778 -0.000006055952 -1093.88858461407 -0.000056116281 -1093.88859346449 -0.000008850423 -1093.88859151163 0.000001952862 -1093.88859365161 -0.000002139987 -1093.88859371139 -0.000000059777 -1093.88859371172 -0.000000000330 -1093.88859371177 -0.000000000053 -1093.88859371181 -0.000000000034 -1093.88859371 18 1.089456766457e+03 -7.070819283627e+03 2.624951943448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. -9.72222477e-01 -7.12943233e-01 3.96727431e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014029896 0.037082822 0.073425548 0.001894998 0.002292735 -0.083341594 -0.007846700 0.009214717 -0.011630815 -0.005127076 -0.003803569 0.001456620 -0.017620529 -0.037247891 -0.070722709 -0.005659867 -0.003560931 0.081353243 0.018140531 0.015663418 -0.004747604 -0.001473162 -0.002794249 0.000801204 0.008005079 0.009206634 -0.009228576 0.009250074 0.011807951 0.003415505 -0.005365972 -0.005498695 0.013221082 -0.006129416 -0.010556029 -0.008319824 -0.003650901 -0.001922356 -0.011825540 -0.001885596 0.003602878 0.012006298 0.029386203 0.001603156 -0.001107422 -0.001346096 0.000500614 0.016925704 -0.003005056 -0.006977236 -0.014830168 0.004511609 -0.001166470 -0.007896496 0.005657873 0.002181312 0.006866727 -0.015394495 -0.002464338 0.011686155 0.010812174 -0.000428654 -0.000698264 -0.033453894 0.006105598 0.001177662 0.009935336 -0.002680019 0.007052515 0.005559385 -0.011067827 0.001976130 0.000670768 -0.003165207 0.000626110 -0.000969711 -0.001621834 0.003336660 -0.000691379 -0.003522393 0.004965374 -0.001193211 -0.005330086 -0.002968863 0.000528385 0.000947609 0.002718418 0.000109443 -0.000353287 -0.003038324 -0.000084565 -0.000269910 0.000981514 -0.000244046 -0.000749224 -0.000883003 -0.001788020 -0.002358369 0.001820806 -0.002034009 -0.002886409 -0.000513487 0.001954211 -0.000796210 -0.004080803 0.002516756 0.000963262 0.003690788 0.002163613 -0.002872372 -0.008798291 -0.001924356 -0.000469807 -0.001613308 0.005458926 -0.000072449 -0.000389988 -0.003294509 0.003724412 -0.001693636 -0.005516069 0.000175456 0.003324767 -0.000152352 0.004048978 -0.003336585 0.003689588 0.005214550 0.002372145 0.001120989 -0.002562386 -0.007082951 -0.006248904 -0.001575938 -0.001314351 0.002207288 0.001225608 0.001850949 -0.007378160 0.000646341 0.001455662 0.000045423 0.006030141 0.002282335 0.001829499 -0.003464047 -0.000727318 0.083341594 0.015142611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.90783477895 -1093.90785732794 -0.000022548994 -1093.90785731940 0.000000008546 -1093.90785739394 -0.000000074542 -1093.90785744325 -0.000000049309 -1093.90785744708 -0.000000003834 -1093.90785744727 -0.000000000190 -1093.90785744724 0.000000000034 -1093.90785744731 -0.000000000077 -1093.90785745 9 1.088236986748e+03 -6.986129634885e+03 2.583322402463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772213 -18.771928 -13.985826 -10.002649 -10.002254 -9.943893 -9.939474 -9.939199 -9.938742 -9.938452 -9.938029 -9.936830 -9.936701 -9.929848 -9.926677 -9.916007 -9.909001 -9.907115 -9.906753 -9.906602 -9.903683 -9.903118 -9.901855 -9.900200 -9.881757 -9.877055 -0.968588 -0.964343 -0.834121 -0.820034 -0.787135 -0.761120 -0.723589 -0.708677 -0.698857 -0.681618 -0.676685 -0.674362 -0.650055 -0.631223 -0.601326 -0.601015 -0.573142 -0.555213 -0.550651 -0.537659 -0.514869 -0.512795 -0.507647 -0.470413 -0.452093 -0.451065 -0.438320 -0.434222 -0.422774 -0.419347 -0.413120 -0.411656 -0.405840 -0.400969 -0.397128 -0.386709 -0.386183 -0.381182 -0.377172 -0.375960 -0.365953 -0.359328 -0.355638 -0.353940 -0.346528 -0.341367 -0.335775 -0.331097 -0.323458 -0.322066 -0.320841 -0.311045 -0.306912 -0.306603 -0.301319 -0.297003 -0.282748 -0.256314 -0.255454 -0.235778 -0.230264 -0.227025 -0.219233 -0.214176 -0.206468 -0.160143 -0.121784 -0.102483 -0.042838 -0.038938 -0.022878 -0.021059 0.009623 0.026175 0.078029 0.085538 0.089300 0.091427 0.093943 0.098683 0.100819 0.106339 0.109717 0.115012 0.122756 0.124019 0.128912 0.130236 0.131340 0.137044 0.140248 0.143985 0.147354 0.152572 0.154619 0.156897 0.165024 0.172155 0.172339 0.180281 0.183724 0.187700 0.188844 0.192158 0.195267 0.196481 0.201000 0.205607 0.210868 0.215370 0.218310 0.222213 0.225321 0.228608 0.233143 0.242193 0.246600 0.255110 0.263748 0.265993 0.269772 0.276108 0.277132 0.282732 0.286909 0.290647 0.296962 0.300455 0.302726 0.310272 0.314626 0.317139 0.322107 0.325806 0.327946 0.334203 0.340843 0.341993 0.345957 0.347511 0.356501 0.360427 0.361550 0.370364 0.372588 0.374238 0.384180 0.388710 0.390624 0.395772 0.400378 0.402998 0.407346 0.410160 0.417639 0.421632 0.423416 0.430187 0.440912 0.444110 0.457637 0.464286 0.464751 0.468180 0.478210 0.486043 0.492874 0.494052 0.495882 0.502691 0.519609 0.525251 0.540038 0.544672 0.554441 0.568386 0.570437 0.586942 0.592496 0.594376 0.600370 0.603573 0.609736 0.620980 0.628845 0.639371 0.655714 0.659773 0.679197 0.705365 0.709019 0.721617 0.726754 0.731611 0.764437 0.772415 0.796017 0.809609 0.822981 0.826761 0.832366 0.842172 0.862579 0.872819 0.889674 0.892929 0.904841 0.910743 0.918396 0.922019 0.931984 0.941321 0.954060 0.967118 0.976269 0.978600 0.981868 0.988461 1.008225 1.029895 1.036106 1.048450 1.061247 1.064853 1.068001 1.081133 1.096242 1.111373 1.127488 1.128998 1.143078 1.144815 1.159927 1.186317 1.201344 1.213410 1.226372 1.227340 1.241743 1.263741 1.277154 1.292745 1.306826 1.311900 1.354717 1.373219 1.399905 1.403847 1.418029 1.468204 1.516288 1.531835 1.740969 1.780948 22.273108 22.372867 22.416501 22.491308 22.527320 22.554131 22.558744 22.561807 22.572042 22.580762 22.609750 22.632683 22.644142 22.654071 22.658007 22.679137 22.684063 22.691068 22.700659 22.739156 22.771622 22.784217 22.880686 31.542451 41.553484 41.576103 29.116299 29.116357 22.049672 15.953722 15.953786 15.955246 15.955962 15.955860 15.950880 15.950636 15.957983 15.954374 15.954608 15.956724 15.955138 15.958941 15.958791 15.955636 15.955363 15.956154 15.954120 15.954097 15.945167 15.958758 15.957130 15.956917 2.600949 2.678748 1.714383 1.560663 1.483530 1.511581 1.564529 1.662456 1.618959 1.395094 1.529962 1.607807 1.635754 1.541035 1.635880 1.712500 1.567037 1.387598 1.431301 1.488816 1.734985 1.320180 1.374871 1.053582 1.360495 1.236707 1.404995 1.520661 1.212165 1.145952 1.262841 1.261682 1.128604 1.308695 1.428972 2.032801 1.565389 1.038779 1.184311 1.162091 1.282533 1.113986 1.426921 1.829150 1.579763 1.577558 1.123320 1.483197 1.219154 1.438089 1.099060 1.181491 1.476662 1.288433 1.378178 1.257719 1.191019 1.448525 1.261566 1.585685 1.597313 1.140412 1.311732 1.543733 2.296118 1.671516 1.878244 1.656700 1.461619 1.377675 1.827672 1.705315 1.558742 1.432321 1.158525 1.247176 1.149300 1.400011 1.367345 1.680242 1.308164 1.221247 1.248743 1.270484 1.301364 1.520739 1.221466 1.412602 1.144352 1.257395 1.194885 1.209839 1.282667 1.327420 1.253784 1.266024 1.161261 1.349272 1.311558 1.356017 1.627646 1.134240 1.329678 1.402191 1.386203 1.427549 1.410447 1.479187 1.354562 1.347079 1.328033 1.387568 1.537184 1.498583 1.331731 1.412604 1.656158 1.413668 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13254 0.85911 0.97748 0.86783 1.05451 1.17464 1.13620 0.35992 0.34880 0.26247 1.13254 0.85910 0.97708 0.86892 1.07884 1.22412 1.06246 0.37061 0.39568 0.20565 1.15947 0.83082 0.83553 0.76910 0.92986 1.06074 0.99739 0.10152 0.25065 0.16390 1.17430 0.81369 0.71168 0.68338 0.87485 0.86131 0.86509 0.03982 0.05187 0.00966 1.17462 0.81355 0.78546 0.41051 0.73471 0.84354 0.88143 0.16205 0.11826 0.13536 1.17462 0.81354 0.78480 0.41611 0.74682 0.84410 0.86861 0.17580 0.18931 0.06452 1.17426 0.81411 0.72733 0.66925 0.86343 0.85750 0.96132 0.09176 0.10789 0.25629 1.17441 0.81385 0.75037 0.42776 0.86229 0.79552 0.91620 -0.17420 0.18889 -0.16743 1.17435 0.81369 0.75555 0.47465 0.80657 0.87372 0.93074 0.13681 -0.00779 -0.22800 1.17435 0.81369 0.75548 0.47481 0.81080 0.88063 0.91964 0.13317 0.01566 -0.24906 1.17439 0.81398 0.75564 0.56388 0.78345 0.86560 0.95867 0.16602 0.11037 0.18818 1.17439 0.81397 0.75583 0.56066 0.78386 0.86472 0.95941 0.16875 0.10806 0.19083 1.17437 0.81399 0.75089 0.57010 0.93050 0.76739 0.91934 0.05153 0.23487 0.18246 1.17437 0.81399 0.75090 0.56816 0.91991 0.76744 0.93064 0.01866 0.23459 0.21067 1.17447 0.81377 0.74443 0.34603 0.93936 0.80246 0.81415 0.01263 0.18967 0.15663 1.17445 0.81412 0.75985 0.53442 0.78944 0.87457 0.92731 0.18691 0.10742 0.04161 1.17445 0.81412 0.75977 0.53373 0.79387 0.88629 0.91160 0.21107 0.17131 -0.04579 1.17441 0.81411 0.75435 0.53378 0.91733 0.76612 0.92090 0.00545 0.23416 0.11741 1.17441 0.81411 0.75420 0.53581 0.92307 0.76678 0.91467 0.04947 0.23484 0.07645 1.17429 0.81418 0.73324 0.65084 0.84792 0.85434 0.95450 0.08483 0.10711 0.18335 1.17442 0.81415 0.75549 0.53921 0.93866 0.76442 0.89894 0.13703 0.22216 -0.00631 1.17451 0.81373 0.74843 0.33277 0.94312 0.79534 0.80312 0.00858 0.20452 0.22385 1.17434 0.81423 0.73145 0.62550 0.94909 0.88585 0.78982 0.18545 0.08760 0.06871 1.17435 0.81424 0.73325 0.61035 0.79234 0.94007 0.89184 0.07676 0.17750 0.09345 1.17425 0.81432 0.72587 0.68733 0.91654 0.86846 0.92033 0.21945 0.14275 0.22533 1.17425 0.81435 0.72638 0.68110 0.91603 0.92404 0.86588 0.21905 0.24153 0.12856 0.50543 0.22553 0.50485 0.22594 0.51094 0.21126 0.51075 0.21152 0.51252 0.20625 0.51172 0.20545 0.51437 0.24589 0.51441 0.24504 0.51593 0.25711 0.51592 0.25681 0.51108 0.25483 0.50573 0.28284 0.51585 0.25498 0.51190 0.31114 0.51404 0.24564 0.51150 0.31420 0.51802 0.27206 0.50922 0.27772 0.51310 0.28372 0.51009 0.25309 0.50946 0.27920 0.51322 0.27591 0.50827 0.26036 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 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.173503 -0.175002 -0.098986 -0.085660 -0.059493 -0.078230 -0.523131 0.412337 0.269698 0.270839 -0.380186 -0.380483 -0.395436 -0.389342 0.006425 -0.210093 -0.210409 -0.238039 -0.243809 -0.404588 -0.238169 -0.047970 -0.312031 -0.304160 -0.694617 -0.691167 0.269039 0.269204 0.277801 0.277730 0.281228 0.282834 0.239741 0.240550 0.226963 0.227269 0.234088 0.211437 0.229169 0.176962 0.240320 0.174300 0.209924 0.213061 0.203187 0.236819 0.211343 0.210874 0.231362 0.00000 -6.98838643e-01 -9.25050871e-01 1.35993545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7763 -2.3512 0.3457 2.9670 -133.3823 -141.9992 -154.9339 3.6377 -2.4081 -4.9792 10.0562 1.4393 -11.4955 3.6377 -2.4081 -4.9792 88.3700 -49.2671 -5.4198 -23.8120 22.5538 -15.6223 18.1036 -24.8567 9.3898 11.0822 -8713.7126 -2366.3939 -1836.0251 75.2470 -80.3022 186.1553 125.1360 -114.9083 92.0172 -2022.4960 -1825.9403 -676.0942 103.4076 -45.0158 49.3156 0 -1093.9078574 5.022E-9 1.245E-5 7.4765335,1.0700747,-8.5466082,2.7045234,-1.7903282,-3.7019377 C01 [X(C23H23N1O2)] -0.6988386 -0.9250509 0.1359935 @ 0.000010156 0.000014531 0.000022085 -0.000000192 0.000000593 -0.000032415 0.000033172 -0.000009270 0.000031498 0.000008742 0.000038789 0.000001708 -0.000003629 -0.000033191 -0.000042981 -0.000012470 -0.000026707 0.000046274 0.000006768 -0.000019438 0.000007489 -0.000005059 0.000000048 -0.000004598 0.000006195 0.000009596 0.000011693 -0.000003553 0.000004551 -0.000023179 -0.000004039 -0.000003394 0.000003837 -0.000001222 -0.000003134 0.000008570 -0.000008160 -0.000004969 0.000003375 -0.000003759 -0.000000323 -0.000003810 -0.000035991 -0.000010707 0.000002221 0.000001536 0.000007483 -0.000003444 0.000003694 0.000008080 0.000007145 0.000009972 -0.000001924 0.000004156 0.000003542 -0.000004880 -0.000010645 0.000012524 0.000002544 0.000001598 -0.000010044 -0.000004551 -0.000005615 0.000037442 -0.000008081 -0.000008885 -0.000007827 0.000005837 -0.000029795 -0.000043186 0.000018697 -0.000003196 -0.000007390 -0.000011115 0.000007815 0.000003919 0.000010259 0.000017569 -0.000003124 0.000002845 -0.000011351 0.000006767 0.000007099 -0.000002347 0.000002005 0.000002385 -0.000003574 -0.000003113 0.000001111 0.000007456 0.000001907 -0.000001176 0.000001915 0.000000724 -0.000002809 -0.000007146 0.000000599 0.000002451 0.000000602 -0.000000690 0.000002417 0.000006654 -0.000002697 -0.000004558 -0.000000430 0.000000625 -0.000003254 -0.000008799 -0.000001841 -0.000001208 0.000001886 -0.000005149 0.000011065 -0.000005166 -0.000005955 -0.000002470 -0.000004854 0.000007610 -0.000006766 0.000008429 0.000005127 0.000002510 -0.000000618 0.000008052 -0.000007319 0.000001716 -0.000004444 0.000001788 0.000004260 -0.000006277 -0.000005056 0.000006355 0.000010275 0.000006837 0.000002633 -0.000004590 0.000009485 -0.000003988 0.000010054 0.000000489 0.000008047 -0.000008730 -0.000002265 -0.000005234 0.000001724 0.000007073 -0.000004914 322.25159999999977 AuxInfo=1/0/N:25,26,23,24,21,18,19,16,17,15,22,13,14,11,12,7,20,8,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(19,20)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:49O1O1NCC3C3CC3C3C3C3C3C3C3C2C3C3C3C3CC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s5;s6s9;s9;s10;s8;s8;s7;s11;s12s16;s13;s14;s3;s18s19;s15s20;s3;s3;s23;s24;s7;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000210966 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:25,26,23,24,21,18,19,16,17,15,22,13,14,11,12,7,20,8,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(19,20)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:49O1O1NCC3C3CC3C3C3C3C3C3C3C2C3C3C3C3CC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s5;s6s9;s9;s10;s8;s8;s7;s11;s12s16;s13;s14;s3;s18s19;s15s20;s3;s3;s23;s24;s7;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28234.inp" -scrdir="/scratch/" chk=000210966-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 000210966 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000042 0.102010 0.024637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.324915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.6623888634 306 716 306 92 92 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 49 49 49 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 0 322.25159999999977 AuxInfo=1/0/N:25,26,23,24,21,18,19,16,17,15,22,13,14,11,12,7,20,8,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(19,20)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:49O1O1NCC3C3CC3C3C3C3C3C3C3C2C3C3C3C3CC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s5;s6s9;s9;s10;s8;s8;s7;s11;s12s16;s13;s14;s3;s18s19;s15s20;s3;s3;s23;s24;s7;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.842571 0.000000 5.960883 5.072278 0.000000 2.509355 2.509554 5.403205 0.000000 1.258327 3.656913 5.370975 1.558209 0.000000 3.656149 1.258851 4.891738 1.557196 2.433867 0.000000 3.084679 3.082466 4.955041 1.573151 2.575115 2.573150 0.000000 3.199187 3.212911 6.925403 1.550065 2.574173 2.581286 2.537077 0.000000 2.450022 3.586912 5.066402 2.471557 1.489275 2.380787 3.638544 3.530441 0.000000 3.586351 2.449628 4.771834 2.471153 2.380336 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2.471313 9.537548 2.981225 0.000000 7.146208 6.513178 1.488187 6.842229 6.666807 6.333517 6.377090 8.377297 6.272597 6.064589 6.502307 6.084803 9.068003 9.273949 4.958629 6.515624 6.312261 10.470629 10.648725 2.455341 11.198059 3.779632 2.481187 0.000000 7.169877 4.575884 2.527197 5.965885 6.218751 4.834137 5.930041 7.321515 5.517442 4.637200 6.004503 4.228255 7.588027 8.532395 4.921390 5.685532 4.829509 8.963451 9.773793 3.828287 9.972828 4.239528 1.539828 3.143662 0.000000 7.047409 7.378236 2.533510 7.280965 6.781103 6.956758 6.905676 8.827245 6.364377 6.470342 6.314007 6.525361 9.698629 9.547929 5.513095 6.363786 6.467849 11.086857 10.955201 3.103716 11.665490 4.368858 3.843417 1.541138 4.367044 0.000000 4.108387 2.907985 5.416553 2.176893 3.512338 2.845819 1.106249 2.697759 4.464480 4.178103 5.832535 5.384219 3.092712 3.639881 2.128686 6.739951 6.552574 4.220586 4.635555 4.685654 4.884775 3.264064 5.201356 6.858062 6.111664 7.574968 0.000000 2.851295 4.123557 5.674642 2.175738 2.803328 3.509145 1.106512 2.733081 4.136100 4.437729 5.333367 5.804359 3.768615 3.028003 2.130095 6.504289 6.700775 4.754569 4.193223 4.703755 4.938497 3.277907 5.920004 7.017826 6.914252 7.385876 1.787561 0.000000 2.943215 5.761198 6.088101 4.368490 2.906152 4.558152 5.351482 5.226864 2.178916 3.453465 1.094437 3.971209 6.357714 5.356140 5.297131 2.195630 3.468961 7.384608 6.544077 6.135758 7.472195 5.524687 6.805384 6.963103 6.872052 6.561658 6.332471 5.533447 0.000000 5.760501 2.941215 5.164169 4.368028 4.557731 2.906157 5.346143 5.238685 3.453447 2.179027 3.971416 1.094631 5.315695 6.423046 5.229938 3.469120 2.195770 6.523994 7.451854 5.940833 7.502179 5.388434 4.644772 6.266088 3.904055 6.918634 5.590094 6.313458 5.065669 0.000000 5.123290 2.305057 7.155249 2.786225 4.169729 2.618551 3.498470 2.181886 4.593973 3.870997 5.916140 4.752990 1.094236 3.439458 4.596955 6.513831 6.024063 2.173661 3.915988 6.951446 3.440677 5.625975 6.606912 8.634020 6.874420 9.404191 3.033452 4.144021 6.630856 4.701809 0.000000 2.295416 5.136511 7.686039 2.770309 2.648295 4.197344 3.383282 2.181077 3.951903 4.669192 4.855335 6.011812 3.438854 1.094647 4.545303 6.141177 6.628414 3.915388 2.174524 6.990750 3.441193 5.628002 7.992040 9.012668 8.618696 9.123334 3.971392 2.870401 4.799232 6.719594 4.347699 0.000000 5.255733 6.300034 6.360834 5.875276 4.774207 5.372615 6.967990 6.798724 3.417110 3.900155 2.176467 3.451050 7.600151 7.262070 6.707536 1.095485 2.179587 8.678967 8.385016 6.971505 9.038790 6.684433 6.867168 6.993574 6.379650 6.651667 7.791524 7.454138 2.533677 4.364806 7.578829 6.956727 0.000000 6.300152 5.254442 5.942865 5.875102 5.372201 4.774362 6.965521 6.803700 3.899996 3.417216 3.451221 2.176287 7.196159 7.676815 6.680552 2.179669 1.095500 8.333572 8.750900 6.886058 9.052054 6.628051 5.912454 6.658793 4.993582 6.825017 7.506353 7.752873 4.364721 2.533682 6.832671 7.700119 2.493577 0.000000 6.603219 4.786508 9.602678 4.754239 5.938841 4.985558 5.406642 3.446450 6.538575 6.059301 7.742324 6.907756 2.172648 3.916650 6.738411 8.410790 8.043254 1.095908 3.435276 9.275511 2.179343 7.877264 9.078323 11.087955 9.349897 11.806515 4.879215 5.662334 8.297101 6.876903 2.493808 5.011261 9.399817 8.818569 0.000000 4.759652 6.632277 10.004943 4.746112 4.992668 5.969438 5.331988 3.447040 6.108393 6.600840 6.970209 7.830698 3.917730 2.172363 6.702724 8.130486 8.509551 3.435402 1.095903 9.304817 2.179872 7.878362 10.131069 11.385892 10.698700 11.585287 5.509542 4.807936 6.926640 8.389493 5.011850 2.495323 8.911175 9.510823 4.345484 0.000000 5.282161 5.975861 2.115510 5.411699 5.136710 5.506277 4.654873 6.887266 5.282713 5.491811 5.712023 6.096207 7.822571 7.516168 3.233627 6.288733 6.464273 9.147134 8.886785 1.105434 9.629436 2.106114 3.411948 2.608760 4.621322 2.666594 5.325700 4.981065 5.922204 6.564100 7.659014 7.091667 6.896792 7.175238 9.919148 9.488109 0.000000 6.243090 5.732256 2.172881 5.691079 5.896588 5.630487 4.664419 7.083099 6.128774 5.977938 6.834876 6.555045 7.764503 7.895748 3.240427 7.341232 7.213304 9.071976 9.183978 1.123037 9.720774 2.119488 2.767766 2.785656 4.266141 3.621632 4.977563 5.141147 7.230085 6.760558 7.434516 7.676856 8.080859 7.876384 9.705379 9.891266 1.786107 0.000000 6.481971 6.515201 10.820197 5.492626 6.264953 6.280852 6.126992 3.944139 7.147780 7.158169 8.184939 8.205732 3.446586 3.445947 7.588176 9.102640 9.112190 2.182086 2.182402 10.274153 1.095803 8.808536 10.597220 12.286914 11.018914 12.758774 5.880159 5.935776 8.432513 8.466430 4.345350 4.346345 9.981987 9.997291 2.515540 2.516342 10.699807 10.765094 0.000000 7.478124 5.174791 2.166464 6.264163 6.710112 5.512421 5.662168 7.624107 6.466864 5.767103 7.167723 5.827392 7.932624 8.769418 4.450101 7.212202 6.586962 9.282732 10.005371 2.874089 10.242780 3.564231 1.121079 2.701106 2.192610 4.213671 5.705879 6.526078 7.885449 5.615880 7.269245 8.813711 7.970711 6.958541 9.689859 10.895893 3.828190 2.719968 11.280413 0.000000 5.942905 3.456064 2.100815 4.518898 5.066423 3.731791 4.076587 5.866529 4.877385 4.114147 5.760287 4.384428 6.190972 7.045586 3.031483 5.948496 5.335867 7.562847 8.275193 2.544704 8.508955 2.470433 1.104792 3.398581 2.160070 4.627796 4.158798 5.040119 6.534021 4.258510 5.565186 7.146404 6.842369 5.891547 8.018218 9.186245 3.590550 2.866233 9.557462 1.787501 0.000000 7.835890 7.092790 2.165151 7.450896 7.404428 7.018793 6.777540 8.955665 7.164319 6.931038 7.495927 7.032931 9.607390 9.850238 5.323954 7.587189 7.363908 10.989561 11.201642 2.678824 11.728070 4.107793 2.876890 1.122406 3.764957 2.191398 7.158271 7.372072 7.931991 7.149025 9.154952 9.601814 8.095052 7.725366 11.580407 11.936778 2.866220 2.536077 12.804065 2.654242 3.762012 0.000000 7.792909 6.691567 2.099761 7.335800 7.192134 6.612378 7.026345 8.854673 6.603145 6.236862 6.759582 6.008179 9.443133 9.838407 5.675515 6.543362 6.169246 10.854065 11.198527 3.385261 11.666486 4.570606 2.569216 1.104133 2.680247 2.158460 7.449855 7.766485 7.319268 6.059007 8.918805 9.646234 6.966875 6.340867 11.406062 11.984326 3.659418 3.709146 12.752636 2.764072 3.630400 1.784257 0.000000 7.736187 4.425624 3.471577 6.216988 6.691405 4.954525 6.209446 7.436424 6.018706 4.941880 6.628931 4.467123 7.494274 8.737316 5.365430 6.274916 5.243796 8.814689 9.890627 4.615953 9.932709 4.846191 2.180628 4.136558 1.105722 5.439372 6.207789 7.257455 7.571256 3.886539 6.662275 8.956624 7.023434 5.341172 9.075826 10.872734 5.518253 4.918748 10.938835 2.528842 2.469919 4.603920 3.645419 0.000000 7.982039 5.667190 2.872442 6.974197 7.095629 5.871979 6.921925 8.364535 6.315583 5.533011 6.618677 4.994675 8.672721 9.540199 5.820702 6.168022 5.357594 10.051714 10.807118 4.309116 11.044432 5.000890 2.215230 2.934021 1.105396 4.099517 7.152027 7.864539 7.432731 4.697000 7.969389 9.568171 6.713484 5.358355 10.443294 11.710001 4.959948 4.682564 12.095769 2.566114 3.103672 3.529243 2.128535 1.783437 0.000000 6.505512 4.171169 2.749504 5.427283 5.519479 4.236390 5.650610 6.777754 4.640382 3.771314 5.024521 3.221987 7.110064 7.950988 4.762014 4.612588 3.730268 8.487298 9.201404 4.015394 9.445657 4.217555 2.176516 3.518724 1.104214 4.445206 5.955672 6.626576 5.931883 3.005035 6.460954 8.012968 5.309709 3.911691 8.923378 10.105499 4.688161 4.694932 10.496926 3.106358 2.512287 4.359605 3.129427 1.795510 1.789535 0.000000 8.105812 8.390269 3.475785 8.378992 7.859297 8.009013 8.002417 9.926353 7.385068 7.474699 7.236276 7.417074 10.782940 10.647652 6.597799 7.171675 7.261907 12.175807 12.056048 4.102717 12.766881 5.432902 4.630206 2.184102 5.002589 1.105823 8.650344 8.477130 7.455059 7.764136 10.462077 10.210132 7.346014 7.499480 12.881091 12.678595 3.661740 4.455904 13.860678 4.844887 5.523453 2.536265 2.460299 6.042679 4.512021 5.163530 0.000000 6.712225 7.587854 2.891740 7.169815 6.621919 7.082130 6.649921 8.687770 6.425819 6.702030 6.425980 6.971860 9.654021 9.285597 5.257199 6.701059 6.965342 11.008034 10.686764 2.897827 11.483515 4.128427 4.325763 2.215226 5.117995 1.104992 7.371248 6.980217 6.535054 7.457823 9.459167 8.776900 7.016353 7.453313 11.785587 11.246338 2.126793 3.355553 12.565735 4.659213 4.943697 2.554467 3.100480 6.167449 5.005311 5.182598 1.779997 0.000000 6.550034 7.085156 2.751588 6.920592 6.261951 6.549293 6.777404 8.453406 5.675215 5.857696 5.448825 5.824153 9.357725 9.147324 5.491969 5.402627 5.592486 10.739618 10.556859 3.469326 11.289717 4.476078 4.036591 2.180654 4.301464 1.103934 7.527838 7.274831 5.686590 6.310076 9.097973 8.705729 5.609428 5.926175 11.480333 11.173977 3.040114 4.237255 12.382270 4.649921 4.736369 3.108072 2.527092 5.406937 4.087721 4.109124 1.795281 1.788053 0.000000 C23H23NO2 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 0 322.25159999999977 AuxInfo=1/0/N:25,26,23,24,21,18,19,16,17,15,22,13,14,11,12,7,20,8,9,10,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)(19,20)(21,22)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:49O1O1NCC3C3CC3C3C3C3C3C3C3C2C3C3C3C3CC3C2CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s4;s5;s6s9;s9;s10;s8;s8;s7;s11;s12s16;s13;s14;s3;s18s19;s15s20;s3;s3;s23;s24;s7;s7;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370678 0.1250088 0.1157666 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= 20503 NPrTT= 104811 LenC2= 17548 LenP2D= 53946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 290 290 290 290 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.47308954501 -1093.60957044210 -0.136480897091 -1093.69402780449 -0.084457362397 -1093.02561091108 0.668416893418 -1093.85872668445 -0.833115773376 -1093.90617166267 -0.047444978218 -1093.90752056226 -0.001348899594 -1093.90762526470 -0.000104702437 -1093.90764807809 -0.000022813386 -1093.90781136253 -0.000163284447 -1093.90781739268 -0.000006030147 -1093.90781192500 0.000005467682 -1093.90781890216 -0.000006977160 -1093.90781919013 -0.000000287971 -1093.90781919359 -0.000000003460 -1093.90781919372 -0.000000000128 -1093.90781919374 -0.000000000017 -1093.90781919375 -0.000000000011 -1093.90781919 18 1.088237159576e+03 -6.986129700001e+03 2.583322332368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 5.35D+02 1.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.37D+02 4.05D+00. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 7.41D-01 7.22D-02. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 2.54D-04 1.12D-03. 96 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 4.18D-08 1.98D-05. 12 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 6.53D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.75D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.476 -41.537 216.470 -3.526 -5.120 237.425 502.117 -90.767 387.503 -25.432 -27.561 545.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11008.900S 2017-11-20T10:32:12.000+01:00 -18.77221 -18.77193 -13.98581 -10.00265 -10.00226 -9.94390 -9.93949 -9.93921 -9.93876 -9.93847 -9.93802 -9.93684 -9.93671 -9.92985 -9.92667 -9.91600 -9.90900 -9.90711 -9.90675 -9.90660 -9.90368 -9.90312 -9.90184 -9.90019 -9.88175 -9.87705 -0.96859 -0.96434 -0.83411 -0.82004 -0.78714 -0.76112 -0.72359 -0.70868 -0.69885 -0.68162 -0.67668 -0.67436 -0.65005 -0.63122 -0.60133 -0.60102 -0.57314 -0.55521 -0.55065 -0.53766 -0.51487 -0.51280 -0.50765 -0.47042 -0.45210 -0.45106 -0.43832 -0.43422 -0.42278 -0.41934 -0.41312 -0.41166 -0.40584 -0.40097 -0.39713 -0.38671 -0.38618 -0.38118 -0.37717 -0.37596 -0.36595 -0.35934 -0.35564 -0.35394 -0.34653 -0.34137 -0.33577 -0.33110 -0.32346 -0.32207 -0.32084 -0.31105 -0.30691 -0.30660 -0.30132 -0.29700 -0.28275 -0.25632 -0.25546 -0.23578 -0.23026 -0.22702 -0.21923 -0.21418 -0.20647 -0.16013 -0.12178 -0.10249 -0.04283 -0.03893 -0.02288 -0.02106 0.00963 0.02618 0.07803 0.08554 0.08931 0.09143 0.09394 0.09868 0.10082 0.10634 0.10972 0.11502 0.12276 0.12402 0.12892 0.13024 0.13134 0.13705 0.14025 0.14398 0.14735 0.15258 0.15461 0.15689 0.16502 0.17215 0.17234 0.18028 0.18373 0.18770 0.18882 0.19214 0.19526 0.19648 0.20100 0.20561 0.21088 0.21537 0.21831 0.22221 0.22530 0.22861 0.23312 0.24220 0.24660 0.25510 0.26374 0.26598 0.26978 0.27612 0.27712 0.28272 0.28693 0.29062 0.29696 0.30046 0.30273 0.31032 0.31458 0.31713 0.32211 0.32583 0.32795 0.33420 0.34083 0.34199 0.34597 0.34748 0.35651 0.36043 0.36157 0.37037 0.37257 0.37421 0.38421 0.38871 0.39057 0.39577 0.40040 0.40298 0.40735 0.41017 0.41760 0.42162 0.42342 0.43017 0.44091 0.44410 0.45761 0.46429 0.46475 0.46817 0.47820 0.48604 0.49286 0.49404 0.49588 0.50268 0.51962 0.52523 0.54003 0.54466 0.55442 0.56842 0.57044 0.58692 0.59253 0.59437 0.60040 0.60357 0.60974 0.62098 0.62884 0.63939 0.65572 0.65979 0.67919 0.70538 0.70904 0.72158 0.72677 0.73162 0.76440 0.77238 0.79602 0.80965 0.82298 0.82677 0.83236 0.84219 0.86259 0.87282 0.88968 0.89292 0.90484 0.91075 0.91837 0.92200 0.93199 0.94131 0.95407 0.96710 0.97630 0.97862 0.98185 0.98846 1.00820 1.02990 1.03609 1.04844 1.06128 1.06485 1.06802 1.08112 1.09624 1.11135 1.12748 1.12899 1.14309 1.14483 1.15994 1.18631 1.20135 1.21342 1.22636 1.22733 1.24174 1.26369 1.27714 1.29275 1.30679 1.31190 1.35474 1.37323 1.39992 1.40384 1.41804 1.46819 1.51628 1.53184 1.74096 1.78096 22.27310 22.37286 22.41651 22.49130 22.52733 22.55412 22.55875 22.56180 22.57205 22.58076 22.60975 22.63268 22.64415 22.65407 22.65801 22.67913 22.68406 22.69107 22.70065 22.73915 22.77161 22.78422 22.88069 31.54247 41.55348 41.57610 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 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.173525 -0.175068 -0.098901 -0.085973 -0.059464 -0.077949 -0.523279 0.412406 0.269678 0.271109 -0.380176 -0.380638 -0.395392 -0.389470 0.006494 -0.210088 -0.210425 -0.238021 -0.243801 -0.404652 -0.238180 -0.047931 -0.311960 -0.304106 -0.694676 -0.691160 0.269092 0.269226 0.277780 0.277753 0.281203 0.282837 0.239748 0.240561 0.226953 0.227278 0.234090 0.211412 0.229169 0.176981 0.240265 0.174258 0.209911 0.213064 0.203196 0.236830 0.211334 0.210863 0.231346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.173525 -0.175068 -0.098901 -0.085973 -0.059464 -0.077949 0.015039 0.412406 0.269678 0.271109 -0.102396 -0.102885 -0.114189 -0.106633 0.006494 0.029660 0.030136 -0.011069 -0.016523 0.040850 -0.009011 -0.047931 0.105286 0.080064 -0.041587 -0.037617 0.00000 -6.69824679e-01 9.29447085e-01 2.24271252e-01 3.12475629e+02 -4.15369045e+01 2.16470086e+02 -3.52551810e+00 -5.12033708e+00 2.37425278e+02 -8.8205 -4.0098 -0.0004 0.0002 0.0005 2.5950 7.9555 10.5658 11.4908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.9113 9.9893 10.5966 25.2001 28.2396 47.9162 55.0470 63.7832 87.8439 108.6399 124.9404 146.2894 165.0896 181.4584 187.4603 207.7429 214.7353 221.7564 235.2182 246.2574 263.6487 278.7818 295.7384 297.3179 325.7618 344.4545 357.5268 393.2259 402.6978 412.1837 447.3038 449.7887 478.5610 516.5016 525.1207 526.2423 557.9795 586.4157 615.6588 657.6843 677.5541 688.7411 705.5399 708.1616 733.5373 759.8266 781.2312 783.2123 792.7519 802.7948 809.1899 819.4411 864.3013 874.6384 905.4674 910.9299 911.6418 936.8339 957.7556 976.0937 985.6700 989.1229 990.4492 991.9644 1001.0401 1011.9377 1013.0340 1033.7517 1034.0100 1058.4288 1074.8860 1083.2453 1087.2968 1096.0556 1105.2395 1115.4988 1158.9076 1168.0349 1168.9139 1175.1692 1183.3902 1184.5306 1194.5744 1204.2839 1228.9237 1242.3222 1249.2125 1279.5211 1282.7675 1286.1894 1306.9040 1329.0185 1355.0290 1363.9174 1374.3139 1376.1992 1385.5771 1387.0189 1409.4071 1434.5132 1439.4676 1453.5943 1456.1145 1457.4207 1466.1028 1468.7408 1472.4605 1476.7728 1482.6971 1486.5086 1492.4542 1585.8575 1588.7472 1601.7290 1607.1150 1624.4990 1649.4582 2284.0945 2816.3794 2832.1671 2851.3969 2982.3810 2984.3506 2992.8240 3026.0730 3035.0857 3041.0239 3049.8046 3074.6090 3077.3738 3087.8957 3092.3624 3124.6978 3135.6095 3136.4657 3149.8537 3150.2774 3158.6409 3161.9830 3167.1627 3171.6573 3.0617 4.4423 4.0408 5.0904 5.3972 2.8596 3.6722 3.0403 2.0318 4.1638 3.3975 7.7659 5.5498 4.1862 1.9074 2.5610 1.7913 1.8866 4.5297 6.6943 2.3503 2.0306 3.5385 5.3612 6.2146 4.1814 3.9241 3.7263 2.8968 3.2451 4.3598 3.0597 3.3228 4.3428 6.4650 7.2127 7.6838 5.9310 6.3637 4.5619 6.2020 5.6592 2.8382 2.4240 3.0987 1.8651 3.5051 1.5556 1.2946 1.2035 2.0644 3.8231 1.2415 6.6205 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