Gaussian 09 GINC-KIMIK2098 CBGUSER 000115938 EM64L-G09RevD.01 29-Aug-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,18,14,8,6,7,13,15,16,20,21,10,4,5,9,17,12,19,11,3,1,2/E:(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;;s13;s12;s12;s2s13;s14;s2;s15s19;s16s19;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s15;s16;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1182.inp" -scrdir="/scratch/" chk=000115938.chk nprocshared=8 mem=21GB #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 000115938 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 11 17 19 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 35 36 12 15 16 14 17 37 38 18 39 40 20 43 21 44 41 42 22 45 46 20 21 47 48 49 50 51 1.229 1.4268 1.3611 1.4697 1.4698 1.4626 1.5293 1.0982 1.0949 1.5295 1.0969 1.098 1.5245 1.0975 1.0959 1.5245 1.0959 1.0974 1.0955 1.0969 1.5286 1.0988 1.0982 1.5217 1.0944 1.0964 1.4928 1.395 1.3948 1.5271 1.5221 1.0972 1.0972 1.5284 1.0969 1.0968 1.3948 1.0852 1.3948 1.0866 1.0977 1.0962 1.5204 1.0962 1.0962 1.3949 1.3949 1.0859 1.0866 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 17 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 9 11 11 35 1 1 10 11 11 15 14 14 14 17 17 37 13 13 13 18 18 39 12 12 20 12 12 21 2 2 2 13 13 41 14 14 14 22 22 45 2 2 20 15 15 19 16 16 19 18 18 18 49 49 50 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 10 12 12 15 16 16 17 37 38 37 38 38 18 39 40 39 40 40 20 43 43 21 44 44 13 41 42 41 42 42 22 45 46 45 46 46 20 21 21 19 47 47 19 48 48 49 50 51 50 51 51 117.0701 111.1819 110.4755 110.4765 111.1494 110.8545 111.0667 109.3386 107.1126 107.1643 111.1552 109.9493 110.7914 107.8209 109.6804 107.3227 111.3366 109.5727 109.7589 109.4669 109.658 106.9455 111.3203 109.75 109.5675 109.699 109.4521 106.9505 110.4521 110.0997 109.4998 110.0955 109.5035 107.1262 111.0981 109.7573 111.669 106.9319 111.168 105.9712 112.0555 110.316 108.9927 107.3052 108.552 109.5733 122.0763 119.2116 118.7121 119.9914 120.0148 119.9937 111.67 110.2328 110.2737 109.2218 109.4237 105.8455 111.3377 109.5476 109.6473 109.4282 109.6635 107.121 120.005 122.5419 117.4519 120.0072 121.3621 118.6307 108.8559 111.4851 109.0178 107.8783 110.1159 109.4757 111.4949 109.8884 109.8443 109.0571 109.2292 107.2247 120.0027 119.9943 120.0029 119.997 117.6665 122.3139 119.9942 119.6952 120.3107 111.0145 110.9888 110.2612 108.3203 108.0729 108.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 17 17 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 9 9 35 35 36 36 1 1 10 10 11 11 16 16 11 11 15 15 17 17 17 37 37 37 38 38 38 14 14 14 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 12 12 43 43 12 12 44 44 14 14 14 45 45 45 46 46 46 2 2 21 21 2 2 20 20 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 17 17 17 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 13 41 42 20 21 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 11 35 36 11 35 36 11 35 36 1 12 1 12 1 12 15 16 15 16 20 43 20 43 21 44 21 44 18 39 40 18 39 40 18 39 40 2 41 42 2 41 42 2 41 42 22 45 46 22 45 46 22 45 46 19 47 19 47 19 48 19 48 49 50 51 49 50 51 49 50 51 15 47 15 47 16 48 16 48 -150.8371 -31.952 89.0226 -30.004 150.108 58.9534 -62.872 178.1048 -178.0105 60.164 -58.8592 -58.9625 -178.2746 63.259 178.002 58.6899 -59.7765 78.36 -163.5883 -46.3748 -158.1945 -40.1428 77.0707 -55.8108 65.4282 -177.4164 66.8933 -171.8677 -54.7123 -177.3025 -56.0635 61.0919 55.8168 177.4572 -65.3896 176.3929 -61.9666 55.1866 -67.0467 54.5938 171.747 52.3281 174.128 -68.3403 -68.9728 52.8271 170.3589 173.9923 -64.2078 53.324 -52.3247 -174.1271 68.3414 -173.9948 64.2029 -53.3287 68.9491 -52.8533 -170.3848 178.9813 -61.5309 58.8158 59.2323 178.7201 -60.9332 -56.0019 63.4859 -176.1674 0.6523 -179.3143 -120.5865 59.447 121.0741 -58.8924 -179.9601 -0.0073 0.0074 179.9602 179.9646 0.3548 0.0118 -179.598 -179.9675 0.0323 -0.0146 179.9851 -178.2844 -57.1101 60.1781 -56.6825 64.4918 -178.22 59.8284 -178.9973 -61.7091 179.3733 58.2534 -61.168 57.1889 -63.9311 176.6475 -58.2509 -179.3708 61.2078 178.6095 57.5693 -60.1631 57.3655 -63.6748 178.5929 -59.8625 179.0973 61.365 0.0011 -178.3114 179.6304 1.3179 0.0047 179.9956 -179.9951 -0.0041 -60.3488 60.1838 179.9116 61.1752 -178.2921 -58.5643 178.0662 -61.4011 58.3267 -179.8991 -1.6675 -0.0111 178.2205 179.8962 -0.0947 0.0082 -179.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 306 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 13061 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.24D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00253 0.00399 0.00410 0.00474 0.00497 0.00584 0.00629 0.00643 0.00718 0.00905 0.01016 0.01789 0.01851 0.02003 0.02148 0.02153 0.02158 0.02161 0.02162 0.02172 0.02229 0.02308 0.02634 0.03176 0.03521 0.03564 0.03575 0.03637 0.04096 0.04288 0.04356 0.04545 0.04675 0.04858 0.04871 0.04915 0.04975 0.05083 0.05138 0.05524 0.05557 0.05565 0.05599 0.05644 0.05680 0.05938 0.06134 0.06733 0.07927 0.08008 0.08037 0.08283 0.08342 0.08421 0.08548 0.09022 0.09190 0.09304 0.09318 0.09379 0.10984 0.11990 0.12120 0.12182 0.12273 0.12470 0.12952 0.13066 0.13746 0.14447 0.15090 0.15895 0.15970 0.15989 0.16005 0.16011 0.16035 0.16070 0.18552 0.21058 0.21275 0.21850 0.21924 0.21964 0.22052 0.22612 0.22686 0.23140 0.23752 0.24135 0.25017 0.25199 0.25679 0.28118 0.28972 0.29103 0.29337 0.29465 0.29566 0.29646 0.30048 0.30221 0.30530 0.31463 0.32621 0.33620 0.33840 0.33894 0.33944 0.33967 0.33975 0.33987 0.33994 0.34015 0.34024 0.34036 0.34041 0.34077 0.34086 0.34105 0.34122 0.34132 0.34145 0.34172 0.34216 0.34264 0.34274 0.34294 0.34303 0.34689 0.34908 0.35208 0.35280 0.35372 0.35719 0.35989 0.36311 0.38128 0.42328 0.42720 0.45750 0.46510 0.46929 0.48332 0.54576 0.87349 RFO step: Lambda=-3.94839984D-09. 1 2 0.00097060 0.00000073 0.00000049 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.40055 2.79567 2.63645 2.80876 2.81172 2.80734 2.91521 2.12418 2.08906 2.91340 2.09010 2.12287 2.91983 2.09266 2.09243 2.91982 2.09219 2.09256 2.09115 2.09768 2.90861 2.08747 2.11263 2.89555 2.09496 2.09512 2.82848 2.68215 2.69517 2.92204 2.88994 2.09170 2.09163 2.92146 2.09791 2.09813 2.66386 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1.15196 -3.03121 -0.98243 -3.08958 -0.98956 1.05921 0.99336 3.12761 -1.10671 3.08461 -1.06433 0.98454 -1.15013 0.98412 3.03299 0.94255 3.07894 -1.15209 -1.15007 0.98633 3.03848 3.06295 -1.08383 0.96832 -0.94728 -3.08354 1.14752 -3.06765 1.07927 -0.97285 1.14462 -0.99164 -3.04376 2.97680 -1.17367 0.85424 0.89347 3.02618 -1.22909 -1.11920 1.01352 3.04144 0.01543 -3.11959 -2.14433 1.00383 2.12607 -1.00895 -3.11863 0.01599 0.01640 -3.13216 3.13221 -0.00539 -0.00243 -3.14003 -3.13280 0.00620 0.00215 3.14115 3.13041 -1.02941 1.00596 -1.03676 1.08660 3.12198 1.01252 3.13589 -1.11192 3.12425 1.04219 -1.07590 0.99713 -1.08493 3.08016 -1.02984 -3.11190 1.05320 3.12891 0.99815 -1.02200 0.99914 -1.13162 3.13142 -1.02265 3.12978 1.10963 -0.00032 -3.13991 3.13734 -0.00225 0.00088 3.14036 -3.13804 0.00145 -1.04421 1.04608 -3.14048 1.08184 -3.11105 -1.01443 3.11162 -1.08127 1.01535 -3.13726 0.00230 0.00340 -3.14022 3.13706 -0.00249 -0.00369 3.13994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004775 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497436e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 11 17 19 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 11 35 36 12 15 16 14 17 37 38 18 39 40 20 43 21 44 41 42 22 45 46 20 21 47 48 49 50 51 1.2703 1.4794 1.3952 1.4863 1.4879 1.4856 1.5427 1.1241 1.1055 1.5417 1.106 1.1234 1.5451 1.1074 1.1073 1.5451 1.1071 1.1073 1.1066 1.11 1.5392 1.1046 1.118 1.5323 1.1086 1.1087 1.4968 1.4193 1.4262 1.5463 1.5293 1.1069 1.1068 1.546 1.1102 1.1103 1.4097 1.0951 1.3996 1.0949 1.1099 1.1098 1.5435 1.1089 1.1088 1.4199 1.4217 1.0936 1.0941 1.1064 1.1065 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 17 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 9 11 11 35 1 1 10 11 11 15 14 14 14 17 17 37 13 13 13 18 18 39 12 12 20 12 12 21 2 2 2 13 13 41 14 14 14 22 22 45 2 2 20 15 15 19 16 16 19 18 18 18 49 49 50 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 10 12 12 15 16 16 17 37 38 37 38 38 18 39 40 39 40 40 20 43 43 21 44 44 13 41 42 41 42 42 22 45 46 45 46 46 20 21 21 19 47 47 19 48 48 49 50 51 50 51 51 118.4342 111.0278 112.5959 111.4863 111.3901 110.6802 108.861 109.0873 109.6271 107.0954 111.2152 108.0937 111.1258 110.1458 108.9336 107.2461 110.7218 108.7602 109.3701 109.4703 110.735 107.7108 110.6758 109.3885 108.7292 110.742 109.5113 107.7223 109.8965 110.5969 109.347 110.6105 109.3312 107.0 112.0758 108.323 112.1892 108.1894 109.7034 106.095 112.7913 111.2773 108.4272 108.4866 109.6364 105.9943 120.6964 120.5529 118.7496 123.0158 118.636 118.347 112.2159 109.926 109.9917 108.8123 108.8659 106.8734 112.5338 109.7289 109.8162 109.0829 109.0869 106.4008 121.2983 120.1317 118.5697 121.0899 117.8756 121.0344 106.9458 109.3406 109.3917 111.165 111.1595 108.8007 112.8914 109.0986 109.1299 109.5773 109.6327 106.2944 124.581 115.3594 120.0596 119.3688 119.5846 121.0465 119.836 121.686 118.4779 111.0353 111.1055 111.3853 107.6411 107.7616 107.7407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 17 17 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 9 9 35 35 36 36 1 1 10 10 11 11 16 16 11 11 15 15 17 17 17 37 37 37 38 38 38 14 14 14 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 12 12 43 43 12 12 44 44 14 14 14 45 45 45 46 46 46 2 2 21 21 2 2 20 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 17 17 17 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 13 41 42 20 21 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 11 35 36 11 35 36 11 35 36 1 12 1 12 1 12 15 16 15 16 20 43 20 43 21 44 21 44 18 39 40 18 39 40 18 39 40 2 41 42 2 41 42 2 41 42 22 45 46 22 45 46 22 45 46 19 47 19 47 19 48 19 48 49 50 51 49 50 51 49 50 51 15 47 15 47 16 48 16 179.2461 -60.2921 58.7623 0.1139 -179.8343 58.5914 -62.9585 179.5905 -175.6039 62.8462 -54.6048 -58.7975 -179.8283 62.7448 174.782 53.7512 -63.6757 73.8148 -166.9002 -50.1265 -160.6289 -41.3439 75.4298 -56.4689 63.8532 -178.7616 66.0027 -173.6753 -56.2901 -177.0189 -56.6969 60.6883 56.9155 179.1993 -63.409 176.7349 -60.9813 56.4104 -65.897 56.3868 173.7784 54.0065 176.4141 -66.0061 -65.8911 56.5165 174.0963 175.4986 -62.0938 55.486 -54.2773 -176.6769 65.7448 -175.7664 61.834 -55.7442 65.5793 -56.8203 -174.3985 170.5172 -67.293 48.9021 51.1537 173.3436 -70.4613 -64.1636 58.0263 174.2214 0.9138 -178.7107 -122.8322 57.5433 121.8421 -57.7825 -178.6764 0.9192 0.9487 -179.4557 179.4546 -0.3188 -0.1421 -179.9155 -179.4875 0.3617 0.1272 179.9764 179.3442 -58.9992 57.6206 -59.42 62.2365 178.8564 57.9944 179.6509 -63.7293 178.9707 59.6807 -61.6805 57.0973 -62.1926 176.4461 -59.0357 -178.3257 60.313 179.245 57.1643 -58.5811 57.222 -64.8587 179.3959 -58.6181 179.3012 63.5558 -0.0202 -179.9031 179.7567 -0.1262 0.0499 179.9303 -179.7945 0.0859 -59.8244 59.9425 -179.9304 61.9868 -178.2462 -58.1192 178.2844 -61.9486 58.1784 -179.7453 0.1358 0.2007 -179.9182 179.7348 -0.1494 -0.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,18,14,8,6,7,13,15,16,20,21,10,4,5,9,17,12,19,11,3,1,2/E:(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;;s13;s12;s12;s2s13;s14;s2;s15s19;s16s19;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s15;s16;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5683247 0.0677366 0.0619102 -9.95237 -9.91232 -9.90737 -9.90692 -9.90564 -9.90533 -9.90468 -9.90326 -9.90292 -9.89432 -9.89409 -9.89198 -9.89042 -9.88004 -9.87954 -9.87941 -9.87859 -0.99767 -0.95973 -0.84440 -0.79423 -0.74371 -0.72617 -0.71127 -0.69267 -0.68911 -0.67733 -0.67125 -0.62732 -0.59643 -0.56875 -0.56421 -0.55776 -0.54288 -0.52818 -0.52681 -0.49887 -0.48682 -0.48073 -0.45200 -0.44814 -0.43536 -0.42506 -0.41774 -0.41524 -0.40596 -0.39734 -0.39461 -0.38915 -0.38146 -0.38045 -0.37455 -0.37122 -0.36704 -0.36190 -0.34781 -0.34663 -0.33621 -0.33292 -0.33145 -0.32495 -0.31727 -0.31048 -0.30311 -0.29847 -0.29809 -0.29433 -0.29145 -0.28678 -0.28518 -0.27404 -0.26489 -0.26450 -0.26121 -0.23684 -0.20426 -0.19372 -0.15723 -0.07592 -0.04311 0.01109 0.06401 0.07691 0.08309 0.08829 0.08996 0.09823 0.10000 0.10626 0.11097 0.11686 0.11716 0.12843 0.13179 0.13371 0.13709 0.14210 0.14282 0.14833 0.15357 0.15685 0.16429 0.16584 0.17332 0.17393 0.17817 0.17978 0.18264 0.18549 0.18799 0.19429 0.19642 0.19948 0.20429 0.20872 0.20924 0.21430 0.21805 0.21953 0.22220 0.22675 0.23222 0.23642 0.23877 0.24330 0.24823 0.25364 0.25528 0.26230 0.26923 0.26952 0.27374 0.28038 0.28296 0.28918 0.29288 0.29863 0.30324 0.30372 0.31321 0.31535 0.32122 0.32819 0.32891 0.33809 0.34505 0.34790 0.35193 0.35846 0.36093 0.36859 0.37147 0.37768 0.38002 0.38335 0.39097 0.40116 0.40744 0.41232 0.42539 0.42767 0.43220 0.43655 0.44022 0.44607 0.45776 0.46376 0.47252 0.48000 0.48729 0.48963 0.49967 0.50097 0.50807 0.51187 0.51875 0.52366 0.53166 0.53433 0.55790 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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 H 1S 2S 24 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.1881 -3.8094 -0.3440 4.4066 -117.6469 -139.8417 -135.6735 0.4210 0.4220 -1.0463 13.4072 -8.7877 -4.6195 0.4210 0.4220 -1.0463 11.9661 33.8545 -4.9025 8.2748 -21.3011 3.0277 1.0160 7.1207 -4.6119 22.5518 -19416.6308 -2337.4540 -420.6464 23.4279 -40.6376 226.0403 6.4622 -28.3462 6.9376 -3862.9638 -3436.7295 -458.3743 0.2491 34.6694 20.2891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,18,14,8,6,7,13,15,16,20,21,10,4,5,9,17,12,19,11,3,1,2/E:(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;;s13;s12;s12;s2s13;s14;s2;s15s19;s16s19;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s15;s16;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6256229 0.0623834 0.0575756 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= 257 257 257 257 257 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 12772 LenP2D= 39204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.25D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 253 253 253 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -944.830146992643 -945.006104356015 -0.175957363373 -945.213696787874 -0.207592431859 -942.026609649828 3.187087138046 -944.966411013076 -2.939801363248 -945.299876622854 -0.333465609779 -945.317294183365 -0.017417560511 -945.318335807964 -0.001041624599 -945.318774255067 -0.000438447103 -945.318784401875 -0.000010146808 -945.318770155102 0.000014246772 -945.318769776347 0.000000378756 -945.318770570902 -0.000000794555 -945.318770585674 -0.000000014772 -945.318770629328 -0.000000043654 -945.318770631693 -0.000000002365 -945.318770631779 -0.000000000085 -945.318770631848 -0.000000000069 -945.318770632 18 9.418463467728e+02 -5.531619802266e+03 1.978727673619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115447. IVT= 254396 IEndB= 254396 NGot= 2818572288 MDV= 2066315522 LenX= 2066315522 LenY= 2066237797 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.60862269e-01 -1.49873742e+00 -1.35340327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 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 1 1 1 1 1 1 1 -0.025382818 0.046238859 0.023938542 0.016968105 0.027844298 0.006635564 0.002555586 -0.000344199 -0.005183129 -0.001387516 -0.012379738 -0.008263921 -0.004592287 -0.006003826 -0.011010319 -0.000266792 -0.003879325 0.000998572 -0.003388734 0.000737622 -0.001077510 -0.002333210 -0.002390138 -0.000272476 0.008398751 0.005749097 -0.010504452 -0.001182299 0.008607551 0.006909890 0.021781590 -0.030163062 -0.016323177 -0.026967725 -0.007687092 0.000318159 -0.001717868 0.004410627 -0.003462701 0.001235538 0.007252225 0.000878684 0.009631356 -0.009250324 -0.005430823 0.012413107 0.011357718 0.002368265 0.017977775 -0.016077287 -0.000960202 -0.001717930 -0.003916191 -0.000982817 -0.006092355 -0.006135842 -0.003728799 -0.013690392 -0.014775429 -0.005298814 0.001251545 0.016361770 0.004685471 0.005880276 -0.001858662 0.001437688 -0.004855265 0.004947904 0.013821100 0.008292945 0.002326089 -0.000078790 0.003936132 0.005703136 -0.002625730 -0.006745452 0.005430766 0.012684706 0.003445521 -0.000951125 -0.005539583 0.001712505 -0.005123065 0.005814351 -0.006640917 0.004031101 -0.001133111 0.003660674 -0.000841637 -0.005531632 -0.004671098 -0.005570433 -0.001727319 -0.003650009 0.001975177 0.007184613 -0.003512363 0.003095374 -0.002048534 0.000738404 0.003169348 0.011525067 0.002832100 -0.009104511 -0.000536515 0.000207879 -0.005744822 -0.005059679 -0.001027133 0.002090796 0.006294045 0.003344059 0.003194221 -0.004897343 -0.003826126 -0.005775386 0.004717070 0.000137338 -0.004631211 -0.006744812 -0.007296545 -0.003557280 0.002833649 -0.000663614 -0.006704988 -0.007022848 -0.006114277 -0.002275744 -0.000632417 -0.006476748 0.002167429 0.002128984 -0.000591002 0.005175272 0.005968186 0.003155436 0.005873650 -0.004218179 0.005179015 -0.003220932 -0.001897147 0.005705408 0.002259456 0.000482542 -0.003138795 -0.005069457 0.004240281 0.000280488 -0.004330208 -0.005869443 0.007207735 -0.002237570 0.002196794 0.046238859 0.008810981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.339598677323 -945.339627824656 -0.000029147333 -945.339627845422 -0.000000020766 -945.339627854444 -0.000000009022 -945.339627868347 -0.000000013903 -945.339627869479 -0.000000001131 -945.339627869591 -0.000000000112 -945.339627869569 0.000000000022 -945.339627870 8 9.404050633277e+02 -5.468194337583e+03 1.947938983466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115447. IVT= 254396 IEndB= 254396 NGot= 2818572288 MDV= 2066315522 LenX= 2066315522 LenY= 2066237797 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= 38781 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 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 -18.801032 -18.741967 -13.978516 -9.979667 -9.976789 -9.961746 -9.921075 -9.916537 -9.913378 -9.911204 -9.909825 -9.909114 -9.908018 -9.907184 -9.903548 -9.902340 -9.898006 -9.897511 -9.886743 -9.885414 -9.885186 -9.883369 -0.977581 -0.936294 -0.831221 -0.785273 -0.738936 -0.718985 -0.705309 -0.687382 -0.686400 -0.671130 -0.666740 -0.623997 -0.593052 -0.566894 -0.562051 -0.552335 -0.541011 -0.526885 -0.524597 -0.493562 -0.482745 -0.478191 -0.447639 -0.442383 -0.430451 -0.417346 -0.411842 -0.411152 -0.404588 -0.393308 -0.390694 -0.386148 -0.379068 -0.376911 -0.371151 -0.366280 -0.362116 -0.357561 -0.346733 -0.344014 -0.334592 -0.332832 -0.330387 -0.322376 -0.315501 -0.307964 -0.303549 -0.297965 -0.294403 -0.293045 -0.291687 -0.286134 -0.283838 -0.277145 -0.274428 -0.264375 -0.262269 -0.236428 -0.203636 -0.194245 -0.155569 -0.083537 -0.045458 0.003987 0.043104 0.071995 0.077060 0.084941 0.086738 0.093939 0.096534 0.103139 0.107657 0.108386 0.113075 0.123642 0.128200 0.130981 0.132619 0.136232 0.138127 0.144986 0.147283 0.152645 0.154628 0.160041 0.165283 0.165681 0.169736 0.170990 0.174556 0.174947 0.179984 0.185921 0.190145 0.190826 0.192358 0.201447 0.205014 0.206404 0.208220 0.209941 0.217465 0.218604 0.220451 0.231005 0.233261 0.236219 0.240921 0.249535 0.253545 0.257813 0.264354 0.268585 0.269152 0.276604 0.281990 0.283179 0.288310 0.294467 0.296642 0.302838 0.306010 0.310360 0.321187 0.325911 0.328992 0.331291 0.334032 0.338618 0.346008 0.353486 0.358588 0.362150 0.367419 0.370267 0.373849 0.375582 0.386956 0.398190 0.402967 0.407347 0.410956 0.419461 0.419506 0.423814 0.428328 0.435732 0.439870 0.445284 0.467518 0.468538 0.474863 0.480907 0.482974 0.486781 0.494560 0.496758 0.509990 0.512275 0.519399 0.527617 0.538189 0.549588 0.565648 0.592402 0.610871 0.616748 0.629472 0.640586 0.667540 0.675921 0.702302 0.743371 0.756671 0.801634 0.813411 0.821432 0.825170 0.830656 0.848199 0.855673 0.867541 0.882738 0.898383 0.906167 0.917618 0.927580 0.936610 0.946738 0.958397 0.964873 0.970415 0.978154 0.989629 0.999090 1.001584 1.013895 1.021903 1.032141 1.043650 1.049937 1.057824 1.069019 1.075881 1.099941 1.116741 1.118640 1.125571 1.129369 1.137672 1.141755 1.150614 1.151740 1.165329 1.166668 1.171798 1.195559 1.198154 1.214168 1.219421 1.260637 1.278774 1.307721 1.316995 1.350396 1.402619 1.437063 1.449571 1.480477 1.499691 1.606971 1.684351 1.794557 22.309903 22.477419 22.498318 22.504917 22.552387 22.565711 22.572490 22.591960 22.595698 22.610361 22.622018 22.653609 22.665722 22.675144 22.678472 22.687895 22.695691 22.725834 22.782115 31.568048 41.553847 41.557460 29.115846 29.117218 22.049200 15.956012 15.956694 15.958705 15.954142 15.953982 15.953299 15.954386 15.954160 15.958262 15.957827 15.958407 15.956937 15.958524 15.958895 15.954874 15.957674 15.958765 15.957530 15.957676 2.533208 2.607130 1.689526 1.549698 1.406215 1.405445 1.549076 1.564959 1.578533 1.453437 1.567373 1.535467 1.563617 1.450298 1.620898 1.411112 1.489501 1.314617 1.376454 1.258028 1.181046 1.734317 0.937522 1.177941 1.424927 1.065112 1.170741 1.082080 1.266579 1.168690 1.125792 1.187042 1.141534 1.335107 1.116330 1.142228 1.303530 1.425691 1.506444 1.227613 1.429987 1.308746 1.261614 1.403608 1.576680 1.322496 1.295197 1.281733 1.127500 1.295403 1.419501 1.029318 1.862847 1.657034 1.112682 1.388149 1.408796 1.154196 1.766365 2.319899 1.676910 1.856853 1.388722 1.832117 2.037198 1.092046 1.116759 1.040818 1.228174 1.204550 1.078239 1.265090 1.687270 1.177248 1.137298 1.097780 1.128755 1.080026 1.265090 1.281501 1.300371 1.490629 1.348945 1.037480 1.337942 1.168892 1.331160 1.335767 1.137048 1.326180 1.081232 1.396583 1.324413 1.541312 1.452248 1.276405 1.321302 1.282027 1.247222 1.340882 1.238770 1.441666 1.547799 1.340008 1.227291 1.354747 1.614543 1.379323 1.515345 1.665518 1.781052 1.288195 1.548084 1.540916 1.226933 1.528493 1.562638 1.356755 1.242928 1.152110 1.376194 1.273409 1.404731 1.384085 1.450961 1.384790 1.767651 1.647671 1.595225 1.831914 1.767813 1.535759 1.728896 1.560712 1.634909 1.765836 1.641759 1.523518 1.986181 2.076427 1.697557 2.222240 1.519310 2.155669 2.209293 1.659427 2.082411 2.498824 1.897998 2.248085 2.297805 2.066695 1.992056 2.353348 1.454219 2.350591 2.541340 2.243074 2.026130 2.123423 2.201397 1.574202 2.315832 2.254065 2.084790 2.442683 2.358552 3.027218 2.129760 2.231152 2.253171 2.174746 2.015705 2.065129 2.254720 2.501389 2.418971 2.691406 2.533798 2.654940 2.849775 2.817591 2.630033 2.648980 3.023127 2.832446 2.882917 2.816951 2.880184 2.958326 2.940419 2.982086 2.980530 3.073731 3.026567 2.413141 2.941082 2.997135 2.966945 2.951088 3.075469 2.724355 2.599850 2.576738 2.573248 2.646172 2.677317 2.798589 2.592234 2.547841 2.749914 2.662021 2.604546 2.632213 2.931376 2.794103 2.758233 2.615027 2.761714 2.685154 2.796365 2.697945 2.808701 2.703679 2.737621 2.778757 2.744958 2.909692 2.825706 3.022965 3.189586 3.878739 5.080753 5.344423 57.409503 57.412558 57.410455 57.412594 57.408984 57.407362 57.409101 57.407395 57.405606 57.400600 57.399867 57.381370 57.373824 57.380855 57.383393 57.386795 57.384383 57.399027 57.381548 80.072216 105.843339 105.843132 9.404050633277D+02 PT6649.200S 2017-08-29T01:33:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 H 1S|2S|24 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13246 0.85923 0.97170 0.85191 1.31819 1.09749 0.98269 0.41458 0.25422 0.32279 1.13220 0.85948 0.93736 0.88732 1.06259 1.11200 1.30470 0.22758 0.26224 0.44906 1.15937 0.83083 0.83128 0.75925 0.94103 0.94183 1.14299 0.07716 0.07450 0.29115 1.17428 0.81418 0.73244 0.61213 0.93700 0.85200 0.86641 0.16582 0.06879 0.14504 1.17429 0.81418 0.73317 0.60931 0.80763 0.90611 0.93767 0.05855 0.14125 0.19941 1.17424 0.81421 0.72451 0.60939 0.87165 0.88733 0.92220 0.07589 0.14301 0.19183 1.17424 0.81421 0.72458 0.60860 0.90864 0.87103 0.90154 0.15364 0.08033 0.16927 1.17425 0.81426 0.72546 0.59496 0.88155 0.89494 0.90310 0.11727 0.14370 0.15975 1.17427 0.81412 0.73080 0.63426 0.85072 0.86509 0.94196 0.04571 0.08989 0.23250 1.17419 0.81406 0.72532 0.63870 0.88190 0.90160 0.92574 0.09277 0.17205 0.21173 1.17458 0.81370 0.79039 0.33612 0.93103 0.84854 0.70471 0.04876 0.10064 0.15488 1.17429 0.81379 0.75285 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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 H 1S 2S 24 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 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 H 1S|2S|24 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13253 0.85916 0.97466 0.86953 1.31152 1.09163 0.96256 0.42523 0.24517 0.36066 1.13234 0.85934 0.94565 0.90748 1.02450 1.10981 1.29416 0.23061 0.29367 0.45656 1.15942 0.83083 0.83086 0.76867 0.95098 0.96450 1.08693 0.11164 0.13040 0.24118 1.17434 0.81420 0.73104 0.62865 0.92925 0.85482 0.84187 0.15703 0.08330 0.13195 1.17435 0.81420 0.73178 0.62425 0.81158 0.89393 0.91663 0.07768 0.13277 0.18960 1.17429 0.81423 0.72371 0.62454 0.86764 0.87803 0.91312 0.08414 0.14113 0.17878 1.17429 0.81422 0.72373 0.62366 0.90433 0.86755 0.88730 0.14829 0.09087 0.15798 1.17431 0.81428 0.72430 0.61271 0.87459 0.89216 0.88640 0.12898 0.15535 0.13428 1.17432 0.81415 0.72995 0.64175 0.83798 0.84996 0.94312 0.04415 0.08241 0.23567 1.17424 0.81409 0.72334 0.65291 0.87443 0.89284 0.92172 0.09929 0.16834 0.21292 1.17464 0.81374 0.78822 0.37116 0.92494 0.86534 0.66239 0.04051 0.07335 0.18474 1.17434 0.81386 0.74964 0.47790 0.90034 0.91062 0.80312 -0.08314 -0.26991 0.23208 1.17427 0.81418 0.72399 0.62555 0.84637 0.88828 0.93475 0.05039 0.12723 0.21146 1.17431 0.81427 0.72422 0.61281 0.86516 0.86989 0.91676 0.06712 0.11963 0.17732 1.17439 0.81392 0.75022 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0.28751 0.51630 0.23461 0.51131 0.23371 0.51073 0.27928 0.51069 0.27921 0.51107 0.26913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O 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 H H H H H H H -0.232652 -0.254119 -0.075410 -0.346467 -0.366781 -0.399613 -0.392227 -0.397358 -0.353485 -0.534124 0.100980 0.291154 -0.396483 -0.341501 -0.343935 -0.336849 -0.310663 -0.350434 0.348832 -0.367991 -0.382000 -0.692647 0.169231 0.200194 0.214619 0.167401 0.202592 0.190116 0.191421 0.202812 0.212274 0.189147 0.229562 0.196914 0.233044 0.248796 0.214231 0.213989 0.187017 0.186833 0.208953 0.209239 0.245543 0.279192 0.198053 0.198641 0.249093 0.254983 0.209991 0.210093 0.219800 0.00000 1.13082927e+00 -1.65661163e+00 9.00180350e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8743 -4.2107 0.0229 5.0982 -114.1723 -140.3245 -136.2211 0.3460 -1.4851 -2.1054 16.0670 -10.0852 -5.9818 0.3460 -1.4851 -2.1054 52.3109 36.1036 -26.0652 23.8163 -26.9749 -7.2380 -1.6328 14.2416 -9.3579 8.7427 -21042.5385 -2194.9502 -377.3171 82.4246 -122.0559 330.5032 -71.2978 -130.4751 -72.5055 -4135.0899 -3740.2742 -419.6783 -61.7426 -17.0957 48.0531 0 -945.3396279 8.439E-9 5.766E-6 11.945416,-7.4980999,-4.4473161,0.2572778,-1.1041311,-1.5653463 C01 [X(C19H29N1O2)] 1.1308293 -1.6566116 0.0090018 @ 0.000002531 -0.000004083 -0.000010895 0.000003294 -0.000018805 0.000001167 -0.000005428 0.000002871 0.000002726 -0.000001780 -0.000001521 -0.000003714 0.000008347 -0.000007236 -0.000008344 0.000001926 0.000000120 0.000004145 0.000000886 -0.000007554 0.000001871 -0.000000150 0.000003044 0.000006814 0.000000657 0.000001206 -0.000007115 0.000002089 0.000006240 0.000002657 -0.000000703 0.000012649 -0.000005404 -0.000013749 -0.000000300 -0.000008799 0.000001049 0.000005535 0.000000031 0.000003364 -0.000001491 0.000005512 0.000020453 -0.000003219 0.000004121 0.000001495 -0.000003558 -0.000012292 -0.000002473 0.000023016 0.000000770 -0.000000097 -0.000001807 0.000004404 -0.000001224 0.000009651 -0.000002359 -0.000019300 -0.000004617 -0.000001231 0.000005623 0.000005492 -0.000008429 0.000006255 -0.000002332 0.000007971 -0.000002825 0.000007620 0.000005216 0.000002432 0.000005811 0.000005501 0.000000733 -0.000003310 -0.000004158 -0.000004522 0.000002395 -0.000000155 -0.000000773 -0.000000732 0.000007764 -0.000000078 0.000004433 0.000010646 -0.000000684 -0.000002229 0.000000161 0.000000215 -0.000007837 0.000002106 -0.000000326 -0.000002943 0.000005610 0.000000447 0.000001717 0.000002804 -0.000004698 -0.000004069 -0.000005437 0.000004467 0.000003313 -0.000003170 -0.000006086 -0.000004932 -0.000005549 0.000007035 -0.000002633 -0.000002349 -0.000001253 0.000002249 -0.000002526 0.000001262 -0.000005505 -0.000004175 -0.000001805 0.000001017 0.000006233 -0.000000172 -0.000004797 0.000004173 -0.000001252 -0.000002065 0.000001221 0.000000529 -0.000006303 0.000000251 -0.000003912 -0.000000509 -0.000001908 -0.000001234 0.000003152 -0.000011693 -0.000000562 0.000004155 0.000001091 0.000000774 -0.000001022 0.000000408 0.000006082 0.000000849 0.000002637 -0.000001254 0.000001100 -0.000013094 -0.000001476 0.000001952 0.000010425 -0.000003077 -0.000003940 0.000007907 -0.000001051 -0.000000240 0.000006451 274.2087999999998 AuxInfo=1/0/N:22,18,14,8,6,7,13,15,16,20,21,10,4,5,9,17,12,19,11,3,1,2/E:(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;;s13;s12;s12;s2s13;s14;s2;s15s19;s16s19;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s15;s16;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000115938 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,18,14,8,6,7,13,15,16,20,21,10,4,5,9,17,12,19,11,3,1,2/E:(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;;s13;s12;s12;s2s13;s14;s2;s15s19;s16s19;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s15;s16;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19774.inp" -scrdir="/scratch/" chk=000115938-Freq.chk nprocshared=8 mem=21GB #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 000115938 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000532 0.000091 0.083528 0.024096 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.988520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1634.5106527574 278 644 278 83 83 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 51 51 51 1.00e+00 60 F C19H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,18,14,8,6,7,13,15,16,20,21,10,4,5,9,17,12,19,11,3,1,2/E:(5,6)(8,9)(10,11)(13,14)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,21.1/rA:51O1ONCCCCCCCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;;s13;s12;s12;s2s13;s14;s2;s15s19;s16s19;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s15;s16;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6256229 0.0623834 0.0575756 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= 18145 NPrTT= 90649 LenC2= 12772 LenP2D= 39204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.25D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 253 253 253 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -944.879927748931 -945.041282192014 -0.161354443083 -945.194365215828 -0.153083023814 -941.810019789007 3.384345426821 -944.959652276559 -3.149632487552 -945.318623982636 -0.358971706077 -945.336336162616 -0.017712179980 -945.338643086426 -0.002306923810 -945.339531351292 -0.000888264866 -945.339565282624 -0.000033931332 -945.339569421664 -0.000004139039 -945.339570033052 -0.000000611389 -945.339570748054 -0.000000715002 -945.339570495756 0.000000252298 -945.339570833409 -0.000000337653 -945.339570848516 -0.000000015107 -945.339570849393 -0.000000000877 -945.339570849607 -0.000000000214 -945.339570849613 -0.000000000006 -945.339570849613 0.000000000000 -945.339570850 20 9.404054661047e+02 -5.468194831909e+03 1.947939142198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115915. IVT= 254864 IEndB= 254864 NGot= 2818572288 MDV= 2066315054 LenX= 2066315054 LenY= 2066237329 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= 38781 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762876072. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.60D+02 1.81D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.75D+02 3.08D+00. 153 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.05D-01 6.77D-02. 152 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.07D-04 9.79D-04. 75 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.33D-08 1.61D-05. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.34D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.09D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-14 Solved reduced A of dimension 691 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.996 11.309 211.329 2.051 0.973 145.412 498.872 39.425 397.320 -0.872 -3.496 245.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3220.600S 2017-08-29T01:40:15.000+02:00 -18.80103 -18.74196 -13.97849 -9.97966 -9.97679 -9.96175 -9.92108 -9.91654 -9.91338 -9.91120 -9.90983 -9.90909 -9.90801 -9.90717 -9.90355 -9.90235 -9.89801 -9.89751 -9.88674 -9.88542 -9.88517 -9.88336 -0.97758 -0.93629 -0.83120 -0.78528 -0.73894 -0.71898 -0.70531 -0.68738 -0.68640 -0.67113 -0.66674 -0.62400 -0.59305 -0.56690 -0.56205 -0.55233 -0.54101 -0.52688 -0.52460 -0.49357 -0.48274 -0.47819 -0.44764 -0.44236 -0.43045 -0.41734 -0.41184 -0.41115 -0.40459 -0.39330 -0.39069 -0.38615 -0.37907 -0.37691 -0.37115 -0.36628 -0.36211 -0.35757 -0.34673 -0.34401 -0.33460 -0.33283 -0.33039 -0.32237 -0.31550 -0.30796 -0.30355 -0.29797 -0.29440 -0.29304 -0.29169 -0.28613 -0.28384 -0.27714 -0.27443 -0.26437 -0.26227 -0.23643 -0.20364 -0.19424 -0.15557 -0.08354 -0.04546 0.00399 0.04310 0.07200 0.07706 0.08494 0.08676 0.09394 0.09655 0.10314 0.10766 0.10839 0.11308 0.12364 0.12820 0.13099 0.13262 0.13623 0.13813 0.14499 0.14728 0.15265 0.15463 0.16005 0.16528 0.16568 0.16974 0.17099 0.17455 0.17495 0.17998 0.18592 0.19015 0.19082 0.19236 0.20145 0.20502 0.20641 0.20821 0.20994 0.21747 0.21861 0.22046 0.23100 0.23326 0.23622 0.24092 0.24953 0.25355 0.25781 0.26436 0.26858 0.26915 0.27661 0.28199 0.28317 0.28831 0.29447 0.29664 0.30284 0.30602 0.31036 0.32118 0.32592 0.32899 0.33128 0.33404 0.33863 0.34601 0.35351 0.35859 0.36215 0.36740 0.37028 0.37385 0.37558 0.38696 0.39819 0.40297 0.40735 0.41094 0.41947 0.41951 0.42382 0.42833 0.43574 0.43989 0.44528 0.46752 0.46855 0.47486 0.48091 0.48297 0.48678 0.49456 0.49676 0.50999 0.51227 0.51941 0.52760 0.53819 0.54959 0.56565 0.59242 0.61087 0.61675 0.62949 0.64057 0.66753 0.67593 0.70230 0.74338 0.75668 0.80163 0.81341 0.82143 0.82521 0.83065 0.84821 0.85572 0.86757 0.88275 0.89839 0.90615 0.91762 0.92759 0.93661 0.94675 0.95839 0.96487 0.97041 0.97814 0.98962 0.99909 1.00160 1.01390 1.02190 1.03216 1.04361 1.04993 1.05783 1.06902 1.07588 1.09994 1.11674 1.11864 1.12557 1.12937 1.13767 1.14176 1.15062 1.15174 1.16532 1.16668 1.17181 1.19556 1.19814 1.21417 1.21941 1.26065 1.27877 1.30772 1.31700 1.35041 1.40261 1.43706 1.44957 1.48048 1.49969 1.60699 1.68435 1.79457 22.30990 22.47741 22.49833 22.50492 22.55238 22.56571 22.57249 22.59197 22.59571 22.61035 22.62203 22.65360 22.66571 22.67514 22.67849 22.68790 22.69569 22.72583 22.78211 31.56807 41.55385 41.55746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O 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 H H H H H H H -0.232675 -0.254123 -0.075128 -0.346649 -0.366710 -0.399173 -0.392150 -0.397750 -0.353410 -0.534192 0.101049 0.291262 -0.396535 -0.341549 -0.344069 -0.336965 -0.310673 -0.350475 0.348895 -0.368004 -0.382016 -0.692654 0.169189 0.200180 0.214598 0.167314 0.202475 0.190061 0.191415 0.202779 0.212316 0.189216 0.229538 0.196875 0.233056 0.248792 0.214261 0.214010 0.187034 0.186856 0.208949 0.209246 0.245598 0.279241 0.198070 0.198656 0.249089 0.254977 0.209998 0.210102 0.219805 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 O O N C C C C C C C C C C C C C C C C C C C -0.232675 -0.254123 -0.075128 0.022720 0.015203 -0.006638 0.002044 0.003781 0.073002 -0.052344 0.101049 0.291262 0.031736 0.032342 -0.098472 -0.057724 0.107523 0.046250 0.348895 -0.118914 -0.127039 -0.052750 0.00000 -1.16225006e+00 -1.62927197e+00 -1.32616788e-01 3.38996268e+02 1.13086390e+01 2.11329262e+02 2.05120327e+00 9.72513644e-01 1.45412029e+02 -12.5565 -0.0016 0.0008 0.0021 3.3825 5.1784 23.6239 26.6471 27.7108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5441 26.1163 26.5810 32.3391 56.9263 58.6508 68.4973 71.8005 96.9171 117.6521 125.0595 135.3272 157.1362 157.9549 166.0421 213.2142 227.3129 234.3543 234.6665 282.7581 290.3348 304.1653 341.1248 376.8568 393.7384 413.8490 438.3683 442.7364 454.9200 486.5857 489.6803 499.4221 547.9999 570.4604 622.1706 631.4878 726.6055 731.8517 733.4500 773.2227 783.4714 790.3415 803.2353 815.5455 820.0388 853.6484 856.8788 857.1664 859.3178 893.1468 905.5187 950.8007 957.9636 962.4842 971.9815 975.7424 995.9402 996.5800 1006.0461 1019.9597 1028.1712 1049.3025 1069.5180 1072.7012 1078.2618 1093.0917 1107.1588 1117.1575 1120.8343 1128.0676 1146.1962 1150.1142 1153.7438 1169.1138 1179.9424 1203.0655 1211.5115 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