Gaussian 09 GINC-KIMIK2031 CBGUSER 000169653 EM64L-G09RevD.01 7-Sep-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 288.2567999999998 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27614.inp" -scrdir="/scratch/" chk=000169653.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169653 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 9 10 25 26 9 11 27 28 10 12 29 30 11 13 31 32 12 14 33 34 13 15 35 36 14 16 37 38 15 16 39 40 17 18 19 20 21 22 23 24 19 41 20 42 43 44 23 45 24 46 47 48 1.4943 1.4943 1.0967 1.0967 1.5085 1.5086 1.0944 1.0942 1.5085 1.5084 1.0945 1.0941 1.4944 1.4943 1.0968 1.0968 1.4943 1.4943 1.0968 1.0968 1.5085 1.5083 1.0942 1.0945 1.5085 1.5086 1.0942 1.0944 1.4943 1.4943 1.0968 1.0968 1.3425 1.3426 1.3425 1.3425 1.3424 1.3425 1.3424 1.3425 1.4401 1.0784 1.4401 1.0784 1.0783 1.0785 1.4401 1.0784 1.4401 1.0783 1.0785 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 11 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 16 16 39 1 1 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 8 9 9 19 10 10 20 11 11 17 12 12 18 13 13 23 14 14 24 15 15 21 16 16 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 2 17 17 3 18 18 4 19 19 5 20 20 6 21 21 7 22 22 8 23 23 8 24 24 19 41 41 20 42 42 17 43 43 18 44 44 23 45 45 24 46 46 21 47 47 22 48 48 112.13 108.6953 110.3567 110.3611 108.7113 106.4314 102.0104 111.2694 111.1285 111.257 111.118 109.8683 102.0196 111.26 111.1267 111.2642 111.1306 109.8526 112.1386 110.3547 108.7081 108.7032 110.354 106.4264 112.1431 110.3612 108.7057 108.6995 110.3503 106.425 102.016 111.1316 111.262 111.1281 111.2621 109.8537 102.0142 111.1254 111.2619 111.1285 111.2615 109.8611 112.1375 108.7065 110.3579 110.3572 108.7009 106.425 122.8642 127.8273 109.2521 122.881 127.8115 109.2489 122.8661 109.2579 127.8203 122.8733 109.2522 127.817 122.8685 127.8224 109.2527 122.8586 127.8272 109.2583 122.8781 109.2538 127.8101 122.8647 109.2483 127.8298 109.6955 126.3387 123.8698 109.6921 126.3409 123.8702 109.6893 126.3471 123.8672 109.6937 126.3412 123.868 109.69 126.3444 123.8694 109.6882 126.3485 123.8675 109.6933 126.3435 123.8663 109.6977 126.3442 123.8632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 10 10 25 25 26 26 9 9 25 25 26 26 11 11 27 27 28 28 9 9 27 27 28 28 12 12 29 29 30 30 10 10 29 29 30 30 13 13 31 31 32 32 11 11 31 31 32 32 14 14 33 33 34 34 12 12 33 33 34 34 15 15 35 35 36 36 13 13 35 35 36 36 16 16 37 37 38 38 14 14 37 37 38 38 16 16 39 39 40 40 15 15 39 39 40 40 1 1 2 2 1 1 3 3 2 2 4 4 3 3 5 5 4 4 6 6 5 5 7 7 6 6 8 8 7 7 8 8 9 9 41 41 10 10 42 42 13 13 45 45 14 14 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 2 17 2 17 2 17 3 18 3 18 3 18 1 17 1 17 1 17 4 19 4 19 4 19 1 18 1 18 1 18 5 20 5 20 5 20 2 19 2 19 2 19 6 21 6 21 6 21 3 20 3 20 3 20 7 22 7 22 7 22 4 21 4 21 4 21 8 23 8 23 8 23 5 22 5 22 5 22 8 24 8 24 8 24 6 23 6 23 6 23 7 24 7 24 7 24 19 41 19 41 20 42 20 42 17 43 17 43 18 44 18 44 23 45 23 45 24 46 24 46 21 47 21 47 22 48 22 48 11 43 11 43 12 44 12 44 15 47 15 47 16 48 16 48 -58.493 118.472 63.7926 -119.2423 -179.8434 -2.8784 -58.5662 118.3436 -179.8993 -2.9895 63.725 -119.3651 174.5332 -2.928 -66.7439 115.7949 56.0361 -121.4251 -174.5422 2.9366 66.726 -115.7951 -56.0376 121.4412 174.4999 -2.9145 -66.7679 115.8176 55.9839 -121.4306 -174.5211 2.9176 66.7497 -115.8115 -56.0078 121.4309 58.571 -118.4156 179.9155 2.9289 -63.7203 119.2931 58.4894 -118.4792 -63.7992 119.2322 179.8398 2.8712 58.5059 -118.4328 179.8533 2.9146 -63.7819 119.2794 58.5536 -118.4262 -63.7436 119.2766 179.9013 2.9215 -174.5394 2.9245 -56.0261 121.4378 66.732 -115.8041 174.505 -2.9222 55.9892 -121.438 -66.7664 115.8064 -174.555 2.9184 -56.045 121.4284 66.7182 -115.8084 174.5417 -2.9037 56.0339 -121.4115 -66.7312 115.8234 -58.5337 118.3915 63.7598 -119.315 -179.8768 -2.9515 -58.4725 118.4735 -179.8223 -2.8763 63.8179 -119.2361 -175.3514 1.1788 1.9486 178.4788 -175.3071 1.2083 1.9444 178.4598 -1.9699 -178.4942 175.3492 -1.1751 -1.9522 -178.4627 175.3247 -1.1859 175.3473 -1.1804 -1.956 -178.4837 175.3494 -1.1838 -1.9635 -178.4967 1.9504 178.463 -175.3146 1.198 1.9265 178.477 -175.3566 1.1938 0.0137 176.6423 -176.6202 0.0084 0.0049 176.6199 -176.6146 0.0004 0.0038 -176.6134 176.6354 0.0183 0.0236 -176.6304 176.6609 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16865 LenP2D= 53006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.05D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00839 0.00841 0.00857 0.00858 0.00915 0.00989 0.00990 0.01226 0.01229 0.01229 0.01230 0.01298 0.01364 0.01678 0.01678 0.01872 0.01995 0.02089 0.02089 0.02105 0.02106 0.02347 0.02347 0.02431 0.02439 0.02439 0.02440 0.03367 0.03819 0.03819 0.05043 0.05049 0.05148 0.05254 0.05700 0.05701 0.06448 0.06675 0.07007 0.07007 0.07024 0.07109 0.07110 0.08789 0.08793 0.08798 0.08798 0.08960 0.09772 0.09798 0.09799 0.09915 0.10032 0.10033 0.10033 0.10034 0.10064 0.11162 0.11162 0.13427 0.15942 0.15995 0.15995 0.15995 0.15995 0.15997 0.15997 0.15997 0.17346 0.17347 0.17884 0.22689 0.22784 0.22784 0.22785 0.23456 0.23456 0.23490 0.23951 0.24004 0.24822 0.24822 0.24953 0.24960 0.25175 0.29247 0.29805 0.29815 0.30211 0.30808 0.30943 0.30953 0.30957 0.32415 0.32420 0.32869 0.32974 0.32982 0.32982 0.32986 0.33748 0.34035 0.34036 0.34039 0.34040 0.34040 0.34045 0.34046 0.34132 0.34296 0.34304 0.34313 0.34329 0.34333 0.34337 0.34351 0.34593 0.36176 0.36183 0.36189 0.36190 0.36193 0.36196 0.36198 0.36599 0.37845 0.37855 0.38182 0.42527 0.51526 0.51941 0.51942 0.51973 0.55911 0.55913 0.56040 0.56821 RFO step: Lambda=-2.37598885D-07. 1 2 0.00118431 0.00000066 0.00000055 0.00000030 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 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2.09697 2.86759 2.86810 2.09697 2.09686 2.87900 2.87861 2.09394 2.09919 2.87861 2.87900 2.09394 2.09919 2.86810 2.86759 2.09697 2.09686 2.60088 2.60089 2.60089 2.60088 2.60088 2.60089 2.60089 2.60088 2.79187 2.06770 2.79187 2.06775 2.06775 2.06770 2.79187 2.06770 2.79187 2.06775 2.06775 2.06770 1.96054 1.93093 1.89118 1.89110 1.93007 1.85743 1.82179 1.94152 1.96243 1.94183 1.96032 1.83896 1.82180 1.94181 1.96033 1.94151 1.96245 1.83896 1.96054 1.89110 1.93007 1.93093 1.89118 1.85743 1.96054 1.89118 1.93093 1.93007 1.89110 1.85743 1.82179 1.96244 1.94151 1.96033 1.94182 1.83896 1.82179 1.96031 1.94183 1.96244 1.94152 1.83896 1.96055 1.93007 1.89110 1.89118 1.93093 1.85743 2.15673 2.23963 1.88586 2.15564 2.24052 1.88608 2.15564 1.88608 2.24052 2.15672 1.88586 2.23963 2.15673 2.23963 1.88586 2.15564 2.24052 1.88608 2.15564 1.88608 2.24052 2.15673 1.88586 2.23963 1.91542 2.19216 2.17544 1.91524 2.19208 2.17570 1.91524 2.19208 2.17570 1.91542 2.19216 2.17544 1.91542 2.19216 2.17544 1.91524 2.19208 2.17570 1.91524 2.19208 2.17570 1.91542 2.19216 2.17544 -0.97379 2.11479 1.14197 -2.05264 -3.11120 -0.02262 -0.95565 2.13363 -3.09409 -0.00480 1.15960 -2.03430 3.07300 -0.02486 -1.11435 2.07098 0.94357 -2.15429 -3.07368 0.02481 1.11387 -2.07083 -0.94285 2.15563 3.07369 -0.02477 -1.11389 2.07083 0.94284 -2.15562 -3.07300 0.02483 1.11438 -2.07099 -0.94353 2.15429 0.95559 -2.13372 3.09403 0.00472 -1.15966 2.03422 0.97380 -2.11474 -1.14196 2.05268 3.11121 0.02266 0.97386 -2.11468 3.11126 0.02272 -1.14190 2.05274 0.95557 -2.13373 -1.15969 2.03420 3.09401 0.00471 -3.07302 0.02481 -0.94357 2.15426 1.11435 -2.07101 3.07371 -0.02475 0.94286 -2.15559 -1.11386 2.07087 -3.07368 0.02480 -0.94285 2.15562 1.11387 -2.07084 3.07300 -0.02485 0.94357 -2.15428 -1.11434 2.07099 -0.95560 2.13367 1.15965 -2.03426 -3.09404 -0.00476 -0.97379 2.11479 -3.11120 -0.02262 1.14197 -2.05264 -3.07890 0.04404 0.01624 3.13918 -3.07964 0.04311 0.01608 3.13883 -0.01610 -3.13883 3.07964 -0.04309 -0.01622 -3.13917 3.07889 -0.04406 3.07889 -0.04405 -0.01622 -3.13916 3.07964 -0.04309 -0.01610 -3.13883 0.01606 3.13881 -3.07965 0.04310 0.01624 3.13917 -3.07890 0.04404 -0.00009 3.12285 -3.12325 -0.00030 0.00009 3.12326 -3.12287 0.00030 0.00011 -3.12286 3.12327 0.00029 -0.00009 -3.12325 3.12285 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000021 0.003848 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.275145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 9 10 25 26 9 11 27 28 10 12 29 30 11 13 31 32 12 14 33 34 13 15 35 36 14 16 37 38 15 16 39 40 17 18 19 20 21 22 23 24 19 41 20 42 43 44 23 45 24 46 47 48 1.5174 1.5177 1.1096 1.1096 1.5233 1.5231 1.1109 1.1081 1.5231 1.5233 1.1109 1.1081 1.5177 1.5174 1.1096 1.1096 1.5174 1.5177 1.1096 1.1096 1.5233 1.5231 1.1081 1.1109 1.5231 1.5233 1.1081 1.1109 1.5177 1.5174 1.1096 1.1096 1.3763 1.3763 1.3763 1.3763 1.3763 1.3763 1.3763 1.3763 1.4773 1.0941 1.4773 1.0942 1.0942 1.0941 1.4773 1.0941 1.4773 1.0942 1.0942 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 9 10 10 25 9 9 9 11 11 27 10 10 10 12 12 29 11 11 11 13 13 31 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 16 16 37 15 15 15 16 16 39 1 1 2 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 8 9 9 19 10 10 20 11 11 17 12 12 18 13 13 23 14 14 24 15 15 21 16 16 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 2 17 17 3 18 18 4 19 19 5 20 20 6 21 21 7 22 22 8 23 23 8 24 24 19 41 41 20 42 42 17 43 43 18 44 44 23 45 45 24 46 46 21 47 47 22 48 48 112.319 110.6366 108.3574 108.3522 110.5862 106.4312 104.386 111.2431 112.4401 111.2582 112.3273 105.3481 104.386 111.2573 112.3282 111.2425 112.4404 105.3483 112.3192 108.352 110.5861 110.6366 108.3576 106.431 112.319 108.3579 110.6367 110.5862 108.3518 106.4312 104.3859 112.44 111.2432 112.3273 111.258 105.3483 104.386 112.3268 111.2585 112.4402 111.2433 105.348 112.3196 110.586 108.3521 108.3575 110.6365 106.431 123.5834 128.3082 108.0517 123.5219 128.3602 108.0635 123.522 108.0636 128.36 123.5832 108.0517 128.3084 123.5833 128.3082 108.0517 123.5221 128.3599 108.0636 123.5219 108.0635 128.3602 123.5836 108.0517 128.308 109.7434 125.5997 124.6476 109.7336 125.5948 124.6622 109.7335 125.5948 124.6622 109.7434 125.5997 124.6476 109.7434 125.5997 124.6476 109.7335 125.5947 124.6622 109.7336 125.5948 124.6622 109.7434 125.5997 124.6476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 10 10 25 25 26 26 9 9 25 25 26 26 11 11 27 27 28 28 9 9 27 27 28 28 12 12 29 29 30 30 10 10 29 29 30 30 13 13 31 31 32 32 11 11 31 31 32 32 14 14 33 33 34 34 12 12 33 33 34 34 15 15 35 35 36 36 13 13 35 35 36 36 16 16 37 37 38 38 14 14 37 37 38 38 16 16 39 39 40 40 15 15 39 39 40 40 1 1 2 2 1 1 3 3 2 2 4 4 3 3 5 5 4 4 6 6 5 5 7 7 6 6 8 8 7 7 8 8 9 9 41 41 10 10 42 42 13 13 45 45 14 14 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 2 17 2 17 2 17 3 18 3 18 3 18 1 17 1 17 1 17 4 19 4 19 4 19 1 18 1 18 1 18 5 20 5 20 5 20 2 19 2 19 2 19 6 21 6 21 6 21 3 20 3 20 3 20 7 22 7 22 7 22 4 21 4 21 4 21 8 23 8 23 8 23 5 22 5 22 5 22 8 24 8 24 8 24 6 23 6 23 6 23 7 24 7 24 7 24 19 41 19 41 20 42 20 42 17 43 17 43 18 44 18 44 23 45 23 45 24 46 24 46 21 47 21 47 22 48 22 48 11 43 11 43 12 44 12 44 15 47 15 47 16 48 16 -55.8445 121.0793 65.3735 -117.7027 -178.3033 -1.3795 -54.8097 122.1794 -177.3286 -0.3395 66.3793 -116.6316 176.0408 -1.4208 -63.8728 118.6656 54.018 -123.4436 -176.0952 1.4214 63.8285 -118.6549 -53.9982 123.5184 176.0935 -1.4236 -63.8314 118.6515 53.9957 -123.5213 -176.0377 1.4229 63.8772 -118.6622 -54.0137 123.4469 54.8022 -122.1863 177.3212 0.3326 -66.3871 116.6244 55.8468 -121.0769 -65.371 117.7052 178.3059 1.3821 55.8521 -121.0705 178.3112 1.3886 -65.3653 117.7121 54.8 -122.1883 -66.3895 116.6221 177.3186 0.3303 -176.039 1.4225 -54.0165 123.445 63.8747 -118.6638 176.0942 -1.4234 53.9975 -123.5201 -63.8294 118.6529 -176.095 1.4214 -53.9983 123.5181 63.8283 -118.6553 176.0412 -1.4209 54.0191 -123.443 -63.8719 118.666 -54.8046 122.1852 66.3846 -116.6255 -177.3237 -0.3339 -55.8446 121.0799 -178.3036 -1.3791 65.3736 -117.7019 -176.3801 2.5519 0.9248 179.8568 -176.4324 2.4867 0.9276 179.8467 -0.9261 -179.8453 176.4334 -2.4857 -0.926 -179.8578 176.3778 -2.554 176.3793 -2.5525 -0.9256 -179.8573 176.4333 -2.4857 -0.9261 -179.8451 0.9278 179.8463 -176.4329 2.4856 0.9249 179.8569 -176.3806 2.5514 0.0007 178.9322 -178.9436 -0.0122 -0.0009 178.9433 -178.9323 0.0119 -0.0013 -178.9321 178.9429 0.012 0.0006 -178.9438 178.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637297 0.000000 2.637375 3.778759 0.000000 5.177934 2.637392 5.799459 0.000000 5.177748 5.798024 2.637219 7.321877 0.000000 5.799261 3.778987 5.152070 2.637282 5.798851 0.000000 5.798867 5.150336 3.778834 5.797688 2.637108 3.778010 0.000000 7.323071 5.799271 5.799569 5.177686 5.177718 2.637200 2.637280 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0.16748 1.17435 0.81403 0.75023 0.53519 0.86132 0.85194 0.93349 0.17409 0.22235 0.16736 1.17435 0.81403 0.75023 0.53518 0.85190 0.86133 0.93351 0.22233 0.17415 0.16724 1.17435 0.81403 0.75022 0.53525 0.86206 0.85117 0.93349 0.21325 0.18313 0.16745 0.51554 0.25355 0.51555 0.25355 0.50787 0.24775 0.50855 0.23372 0.50780 0.24788 0.50855 0.23365 0.51551 0.25364 0.51552 0.25362 0.51552 0.25360 0.51553 0.25361 0.50853 0.23371 0.50781 0.24787 0.50852 0.23376 0.50786 0.24779 0.51553 0.25359 0.51550 0.25363 0.52295 0.21959 0.52294 0.21962 0.52296 0.21955 0.52288 0.21975 0.52293 0.21962 0.52296 0.21954 0.52291 0.21969 0.52293 0.21962 -0.0002 0.0005 0.0002 0.0005 -142.8423 -142.8374 -131.7970 0.0067 0.0014 -0.0042 -3.6834 -3.6785 7.3619 0.0067 0.0014 -0.0042 -0.0043 0.0137 -0.0138 -0.0160 0.0102 1.4428 -0.0041 0.0029 -1.3777 -15.7268 -4582.7496 -4581.4828 -1056.2291 20.8823 0.0443 -20.7500 -0.0877 -0.0034 0.0268 -1678.9674 -848.7186 -848.5063 -0.0768 0.0285 0.0658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2567999999998 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679642 0.000000 2.678924 3.750223 0.000000 5.279245 2.678927 5.856942 0.000000 5.279235 5.863513 2.679638 7.465775 0.000000 5.863533 3.750150 5.145563 2.679641 5.856881 0.000000 5.856786 5.145375 3.750189 5.863502 2.678930 3.750164 0.000000 7.465727 5.856801 5.863596 5.279240 5.279249 2.678925 2.679645 0.000000 1.517447 1.523333 3.184886 3.874264 5.716944 4.754684 5.652095 6.742316 0.000000 1.517712 3.194335 1.523128 5.722896 3.874259 5.655181 4.744301 6.736914 2.520976 0.000000 3.874263 1.523128 4.744446 1.517714 6.736962 3.194357 5.655140 5.722890 2.406948 4.498642 0.000000 3.874262 4.754669 1.523334 6.742356 1.517444 5.652179 3.184811 5.716933 4.495153 2.406949 5.838514 0.000000 5.716945 3.184832 5.652258 1.517445 6.742368 1.523334 4.754667 3.874262 4.495147 5.761196 2.520979 6.246562 0.000000 5.722893 5.655158 3.194391 6.736966 1.517716 4.744395 1.523128 3.874264 5.761201 4.498638 6.240918 2.520976 5.838524 0.000000 6.736930 4.744327 5.655267 3.874261 5.722919 1.523129 3.194351 1.517712 5.838484 6.240880 4.498640 5.761203 2.406948 4.498660 0.000000 6.742315 5.652109 4.754738 5.716946 3.874267 3.184857 1.523334 1.517446 6.246523 5.838471 5.761197 4.495136 4.495154 2.406949 2.520984 0.000000 2.605017 2.348215 3.977905 3.819535 6.472916 4.859119 6.313148 7.068859 1.376307 3.658929 2.334464 5.421657 4.684173 6.348597 6.170371 6.632443 0.000000 2.605833 3.999754 2.348223 6.493753 3.819139 6.314826 4.838637 7.049415 3.666102 1.376311 5.438053 2.334602 6.357020 4.680651 6.620975 6.157420 4.925530 0.000000 3.819142 2.348224 4.838829 2.605833 7.049550 3.999858 6.314878 6.493846 2.334602 4.680695 1.376311 6.157537 3.666146 6.621117 5.438133 6.357129 1.477314 5.844903 0.000000 3.819534 4.859032 2.348216 7.068793 2.605017 6.313119 3.977739 6.472792 4.684142 2.334465 6.170315 1.376307 6.632360 3.658875 6.348472 5.421543 5.838202 1.477315 6.632225 0.000000 6.472893 3.977836 6.313286 2.605016 7.068888 2.348216 4.859096 3.819533 5.421629 6.348560 3.658917 6.632451 1.376306 6.170389 2.334464 4.684172 5.838209 6.676379 4.925552 6.843633 0.000000 6.493866 6.314911 3.999904 7.049571 2.605834 4.838800 2.348224 3.819141 6.357152 5.438148 6.621133 3.666154 6.157554 1.376311 4.680710 2.334603 6.676559 5.844937 6.832261 4.925529 6.632283 0.000000 7.049516 4.838726 6.315001 3.819140 6.493866 2.348224 3.999844 2.605833 6.157502 6.621068 4.680685 6.357125 2.334602 5.438144 1.376310 3.666144 6.632253 6.832074 5.844952 6.676389 1.477314 5.844968 0.000000 7.068876 6.313181 4.859176 6.472938 3.819536 3.977894 2.348216 2.605015 6.632462 6.170377 6.348613 4.684174 5.421672 2.334464 3.658939 1.376307 6.843785 6.632208 6.676557 5.838156 5.838234 1.477314 4.925565 0.000000 1.109563 3.026422 3.567567 5.653819 6.010929 6.531900 6.562029 8.168377 2.172690 2.143600 4.328443 4.528557 6.168379 6.542307 7.341081 7.533266 3.303629 2.721342 4.417724 4.143939 6.784809 7.425278 7.467129 7.980918 0.000000 1.109617 3.568350 3.031756 6.011601 5.657994 6.582308 6.538232 8.188673 2.143476 2.172325 4.528705 4.330248 6.543521 6.186415 7.543958 7.365574 2.720328 3.298094 4.143481 4.414689 7.411980 6.824084 7.974244 7.508365 1.777329 0.000000 3.027160 1.110869 4.498076 3.026101 6.563714 4.490686 5.846714 6.546069 2.186514 3.638627 2.186524 5.357920 3.622377 6.459621 5.336685 6.451466 3.101223 4.174405 3.101303 5.188339 4.140276 7.239131 5.154512 7.234610 2.959079 3.987654 0.000000 2.980881 1.108070 3.255212 2.977883 5.006411 3.246049 4.114738 4.991177 2.199320 2.931681 2.197742 3.996665 2.917969 4.738202 3.978331 4.730898 3.141425 3.538510 3.140829 4.129085 3.514862 5.501271 4.104021 5.497351 3.409826 3.955047 1.764498 0.000000 3.026106 4.490831 1.110871 6.546325 3.027176 5.847040 4.498138 6.563924 3.622504 2.186514 5.336917 2.186509 6.451732 3.638776 6.459854 5.358118 4.140460 3.101272 5.154748 3.101196 7.234813 4.174698 7.239321 5.188638 3.990719 2.964917 5.292638 4.169644 0.000000 2.977878 3.246201 1.108068 4.991402 2.980854 4.115003 3.255222 5.006557 2.918030 2.197751 3.978512 2.199324 4.731155 2.931723 4.738409 3.996771 3.514894 3.140854 4.104124 3.141447 5.497591 3.538615 5.501491 4.129222 3.948065 3.417793 4.165530 2.708216 1.764501 0.000000 6.010928 3.567565 6.562168 1.109564 8.168414 3.026405 6.531865 5.653814 4.528552 6.542301 2.143599 7.533298 2.172690 7.341108 4.328443 6.168377 4.143932 7.425167 2.721336 7.980833 3.303642 7.467177 4.417731 6.784849 6.455974 6.611599 3.990750 3.948029 7.132884 5.627636 0.000000 5.658025 3.031813 6.538399 1.109618 8.188734 3.568352 6.582290 6.011601 4.330265 6.186434 2.172327 7.365629 2.143478 7.544004 4.528706 6.543528 4.414670 6.823980 3.298056 7.508292 2.720330 7.974305 4.143483 7.412028 5.826292 6.455956 2.964976 3.417901 7.292241 5.776897 1.777328 0.000000 6.011607 6.582318 3.568354 8.188751 1.109618 6.538357 3.031834 5.658043 6.543540 4.528713 7.544016 2.143481 7.365661 2.172329 6.186476 4.330278 7.412018 4.143493 7.974299 2.720339 7.508414 3.298045 6.824121 4.414668 6.611618 6.455936 7.165845 5.656493 3.987631 3.955069 8.955114 8.834106 0.000000 5.653789 6.531854 3.026362 8.168394 1.109563 6.562092 3.567564 6.010925 6.168351 4.328430 7.341081 2.172689 7.533290 2.143597 6.542310 4.528549 6.784800 4.417752 7.467130 3.303679 7.980908 2.721332 7.425261 4.143927 6.455956 5.826237 7.298634 5.780977 2.959031 3.409686 8.789984 8.955079 1.777329 0.000000 5.006443 3.255133 4.114944 2.980868 4.991282 1.108069 3.246076 2.977876 3.996684 4.738252 2.931694 4.731002 2.199319 3.978419 2.197741 2.917992 4.129176 5.501236 3.538608 5.497342 3.141433 4.104102 3.140838 3.514914 5.781036 5.656486 4.169506 2.708032 4.760333 3.052203 3.409780 3.955051 5.776780 5.627517 0.000000 6.563775 4.498043 5.846937 3.027174 6.546179 1.110870 4.490722 3.026104 5.357979 6.459685 3.638686 6.451571 2.186518 5.336784 2.186523 3.622424 5.188481 7.239087 4.174565 7.234586 3.101213 5.154624 3.101289 4.140370 7.298712 7.165879 5.292554 4.165395 6.404218 4.760257 2.959075 3.987655 7.292124 7.132708 1.764501 0.000000 4.991145 4.114726 3.246077 5.006392 2.977878 3.255139 1.108070 2.980893 4.730867 3.978286 4.738171 2.917936 3.996665 2.197735 2.931710 2.199323 5.497299 4.103906 5.501221 3.514746 4.129176 3.140823 3.538636 3.141424 5.627425 5.776609 4.759984 3.051928 4.165469 2.708139 5.780975 5.656460 3.417926 3.948010 2.708038 4.169523 0.000000 6.546036 5.846692 4.490709 6.563683 3.026107 4.498010 1.110869 3.027160 6.451435 5.336642 6.459585 3.622344 5.357900 2.186527 3.638631 2.186518 7.234565 5.154397 7.239084 4.140154 5.188386 3.101308 4.174485 3.101228 7.132590 7.291964 6.403804 4.759968 5.292616 4.169593 7.298626 7.165792 2.965004 3.990764 4.165386 5.292547 1.764498 0.000000 8.188683 6.538259 6.582376 5.658015 6.011604 3.031792 3.568352 1.109618 7.365588 7.543951 6.186427 6.543513 4.330258 4.528705 2.172324 2.143476 7.508361 7.974156 6.824078 7.411889 4.414670 4.143478 3.298060 2.720324 8.955058 8.834021 7.292005 5.776655 7.166046 5.656588 5.826282 6.455949 6.455967 6.611593 3.417861 2.964956 3.955058 3.987656 0.000000 8.168371 6.562037 6.531956 6.010926 5.653821 3.567566 3.026424 1.109564 7.533261 7.341057 6.542298 6.168360 4.528553 4.328441 2.143599 2.172688 7.980897 7.467016 7.425255 6.784693 4.143934 4.417717 2.721339 3.303622 8.789974 8.955042 7.132617 5.627445 7.298842 5.781156 6.455974 6.611603 5.826308 6.455974 3.948035 3.990742 3.409844 2.959078 1.777328 0.000000 2.969534 3.412152 4.328239 4.815790 6.859670 5.744371 7.006235 7.863482 2.201034 4.085257 3.375600 5.841121 5.696706 6.834888 7.076230 7.311684 1.094138 5.413884 2.284189 6.325117 6.891684 7.058687 7.636174 7.346052 3.694713 2.646926 4.113122 4.153110 4.208864 3.995681 5.000760 5.426677 7.845713 7.006017 4.950762 5.963235 6.279009 7.967731 8.237092 8.816379 0.000000 2.970624 4.355610 3.412133 6.889264 4.815333 7.008809 5.719607 7.836769 4.097558 2.201011 5.865972 3.375809 6.845962 5.690897 7.295321 7.057804 5.421767 1.094164 6.341187 2.284359 7.056395 6.895772 7.327587 7.631945 2.648572 3.685550 4.250597 4.020595 4.113193 4.152222 7.870992 7.055239 5.000252 5.431342 6.285130 7.975041 4.922676 5.922655 8.802691 8.185011 5.927052 0.000000 4.815335 3.412133 5.719829 2.970622 7.836960 4.355760 7.008925 6.889430 3.375809 5.690957 2.201011 7.057962 4.097627 7.295530 5.866111 6.846147 2.284358 6.895758 1.094164 7.631994 5.421815 7.327856 6.341279 7.056662 5.431299 5.000237 4.113228 4.152192 5.923059 4.922906 2.648566 3.685484 8.802886 8.185184 4.020730 4.250819 6.285166 7.975105 7.055418 7.871148 2.721654 7.419808 0.000000 4.815790 5.744253 3.412153 7.863365 2.969537 7.006153 4.328058 6.859488 5.696661 3.375601 7.076137 2.201034 7.311543 4.085176 6.834700 5.840959 6.891662 2.284189 7.636119 1.094138 7.345829 5.413832 7.058442 6.325013 5.000768 5.426709 5.963053 4.950639 4.113092 4.153136 8.816267 8.236969 2.646941 3.694797 6.279014 7.967694 3.995567 4.208530 7.845534 7.005846 7.405265 2.721654 8.646429 0.000000 6.859639 4.328191 7.006359 2.969533 7.863498 3.412153 5.744340 4.815789 5.841085 6.834838 4.085237 7.311679 2.201033 7.076239 3.375599 5.696700 6.325097 7.058487 5.413875 7.345881 1.094138 7.636196 2.284188 6.891703 7.006018 7.845673 4.208700 3.995712 7.967948 6.279301 3.694734 2.646929 8.237135 8.816380 4.153119 4.113111 4.950759 5.963125 5.426682 5.000762 7.405250 7.280952 5.927057 7.787263 0.000000 6.889460 7.008966 4.355799 7.836987 2.970621 5.719806 3.412134 4.815333 6.846179 5.866138 7.295554 4.097643 7.057983 2.201011 5.690973 3.375809 7.056673 6.341293 7.327866 5.421820 7.632053 1.094164 6.895819 2.284358 7.871179 7.055434 7.975156 6.285222 4.250947 4.020699 8.185241 8.802901 3.685461 2.648560 4.922905 5.922930 4.152184 4.113234 5.000234 5.431293 7.281263 7.419902 7.758927 5.927051 8.646507 0.000000 7.836911 5.719722 7.009028 4.815333 6.889431 3.412134 4.355745 2.970623 7.057916 7.295463 5.690943 6.846121 3.375808 5.866104 2.201011 4.097619 7.632013 7.327644 6.895799 7.056464 2.284358 6.341276 1.094164 5.421812 8.185172 8.802821 5.922802 4.922817 7.975307 6.285425 5.431311 5.000240 7.055443 7.871140 4.152204 4.113211 4.020773 4.250736 3.685494 2.648569 8.646474 7.758617 7.419894 7.280968 2.721654 7.419892 0.000000 7.863507 7.006277 5.744433 6.859703 4.815791 4.328251 3.412153 2.969530 7.311714 7.076244 6.834916 5.696711 5.841140 3.375600 4.085263 2.201033 7.346064 7.636136 7.058698 6.891637 6.325133 2.284188 5.413893 1.094138 8.816407 8.237107 7.967782 6.279069 5.963408 4.950800 7.006081 7.845737 5.426671 5.000754 3.995756 4.208801 4.153109 4.113126 2.646920 3.694704 7.787522 8.646413 7.281264 7.405171 7.405283 2.721654 5.927058 0.000000 0.2479914 0.2479885 0.1498137 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16729 LenP2D= 52340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.06D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -927.071739481397 -927.248011041064 -0.176271559666 -927.522231743860 -0.274220702796 -927.522152297127 0.000079446733 -927.525011383736 -0.002859086609 -927.526117384433 -0.001106000697 -927.526131343893 -0.000013959460 -927.527001041615 -0.000869697722 -927.527001816497 -0.000000774882 -927.527001724555 0.000000091942 -927.527001866522 -0.000000141968 -927.527001877053 -0.000000010531 -927.527001877678 -0.000000000624 -927.527001877790 -0.000000000112 -927.527001877842 -0.000000000052 -927.527001878 15 9.246053499462e+02 -6.109474320064e+03 2.279580549078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64017467e-05 1.78937595e-04 7.10114414e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006218903 0.000359784 0.000016105 -0.000964517 -0.000844164 0.012807952 -0.000767169 0.000908076 -0.012612834 -0.000322029 0.006241472 0.000043720 0.000322933 -0.006303180 0.000052154 0.000862845 -0.000888119 -0.012580134 0.000900622 0.000888388 0.012729916 -0.006305352 -0.000347031 -0.000008692 0.010114770 -0.015566925 -0.020170316 0.008638092 0.016225707 0.020139647 -0.016310628 0.008687996 -0.020325883 -0.015596142 -0.010146923 0.020127827 0.015692716 0.010176048 0.020292187 0.016303416 -0.008643605 -0.020287530 -0.008691178 -0.016350340 0.020229373 -0.010055837 0.015597537 -0.020206397 0.009151279 -0.000024933 0.023734077 0.009137764 0.000803220 -0.023692258 -0.000711823 0.009068916 0.023736332 -0.000079516 -0.009208392 -0.023863987 -0.000003451 0.009185141 -0.023902166 0.000713225 -0.009080420 0.023735466 -0.009184358 -0.000753373 -0.023888626 -0.009194045 -0.000020134 0.023811663 0.005451858 -0.001480045 -0.007497849 0.005298808 0.001946947 0.007468940 0.001368239 0.001498138 -0.009472739 -0.003681899 -0.003944323 -0.008018033 0.001462343 -0.001334522 0.009391944 -0.003953918 0.003705909 0.008018102 0.001487363 0.005414434 0.007450949 -0.001950130 0.005263297 -0.007432462 0.001962696 -0.005266704 -0.007445834 -0.001471502 -0.005438133 0.007470528 0.003929170 -0.003678032 0.008002286 -0.001456130 0.001332734 0.009398434 0.003660494 0.003915494 -0.007990601 -0.001350376 -0.001491539 -0.009460119 -0.005276968 -0.001959691 0.007445368 -0.005410141 0.001492554 -0.007450377 0.007707728 -0.002930728 0.007376636 0.007421485 0.003624943 -0.007348157 -0.003641170 0.007440405 0.007377111 -0.002910428 -0.007642993 -0.007279664 0.002929092 0.007685625 -0.007346568 0.003642469 -0.007439368 0.007377070 -0.007396476 -0.003609758 -0.007298910 -0.007693127 0.002930610 0.007346351 0.023902166 0.010016092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.553333454893 -927.553395284876 -0.000061829983 -927.553394922944 0.000000361932 -927.553395588499 -0.000000665555 -927.553395722405 -0.000000133905 -927.553395727284 -0.000000004880 -927.553395727459 -0.000000000174 -927.553395727452 0.000000000006 -927.553395727440 0.000000000012 -927.553395727 9 9.226018176165e+02 -6.033152512293e+03 2.242567976571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -9.902646 -9.902645 -9.902645 -9.902642 -9.900057 -9.900055 -9.900055 -9.900051 -9.900046 -9.900042 -9.900042 -9.900031 -9.895579 -9.895579 -9.895576 -9.895571 -9.889948 -9.889943 -9.889943 -9.889938 -9.889788 -9.889784 -9.889783 -9.889779 -0.787159 -0.779417 -0.779416 -0.768321 -0.713226 -0.689572 -0.689572 -0.657319 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57.385691 57.387857 57.387857 57.389509 9.226018176165D+02 PT4501.400S Thu Sep 7 16:25:32 2017 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.834652 -0.695697 -0.695821 -0.834660 -0.834692 -0.695868 -0.695764 -0.834748 0.509978 0.510020 0.510147 0.510232 0.510271 0.510212 0.510368 0.510188 -0.484365 -0.484118 -0.484291 -0.484275 -0.484455 -0.484344 -0.484242 -0.484395 0.230909 0.230906 0.244375 0.257735 0.244321 0.257797 0.230856 0.230863 0.230884 0.230866 0.257759 0.244327 0.257723 0.244346 0.230880 0.230867 0.257463 0.257439 0.257492 0.257367 0.257454 0.257495 0.257401 0.257448 0.00000 -9.90005 -9.90005 -9.90005 -9.90005 -9.90004 -9.90004 -9.90003 -9.89558 -9.89558 -9.89558 -9.89557 -9.88995 -9.88994 -9.88994 -9.88994 -9.88979 -9.88978 -9.88978 -9.88978 -0.78716 -0.77942 -0.77942 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0.83723 0.85364 0.91252 0.17967 0.21651 0.16266 1.17442 0.81409 0.75008 0.56117 0.83724 0.85365 0.91250 0.17965 0.21651 0.16268 1.17442 0.81409 0.75001 0.56135 0.84714 0.84331 0.91301 0.16781 0.22632 0.16544 1.17442 0.81409 0.75001 0.56135 0.84331 0.84714 0.91301 0.22632 0.16780 0.16545 1.17442 0.81409 0.75008 0.56117 0.85364 0.83724 0.91250 0.21651 0.17965 0.16269 0.50969 0.26469 0.50966 0.26461 0.50145 0.26027 0.50317 0.24293 0.50145 0.26027 0.50317 0.24293 0.50969 0.26469 0.50966 0.26461 0.50966 0.26460 0.50969 0.26469 0.50317 0.24293 0.50145 0.26027 0.50317 0.24293 0.50145 0.26027 0.50966 0.26461 0.50969 0.26469 0.51559 0.23777 0.51557 0.23784 0.51557 0.23784 0.51559 0.23777 0.51559 0.23777 0.51557 0.23784 0.51557 0.23784 0.51559 0.23777 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.797010 -0.700487 -0.700482 -0.797011 -0.797007 -0.700486 -0.700488 -0.797013 0.492560 0.493086 0.493096 0.492553 0.492562 0.493090 0.493097 0.492568 -0.461999 -0.462918 -0.462924 -0.461992 -0.461998 -0.462924 -0.462924 -0.462001 0.225619 0.225736 0.238282 0.253898 0.238282 0.253900 0.225617 0.225737 0.225739 0.225615 0.253896 0.238283 0.253897 0.238283 0.225736 0.225618 0.246636 0.246592 0.246592 0.246636 0.246636 0.246592 0.246592 0.246636 0.00000 1.86881590e-05 -1.45900370e-05 1.99129479e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0001 0.0001 -142.5263 -142.5263 -132.8033 -0.0002 0.0005 -0.0009 -3.2410 -3.2410 6.4820 -0.0002 0.0005 -0.0009 0.0027 0.0002 0.0102 0.0022 -0.0009 1.0718 -0.0001 0.0003 -1.0570 -10.0614 -4775.4836 -4775.5364 -1091.9606 25.8590 0.0628 -25.8775 -0.1145 0.0365 -0.0735 -1782.9037 -874.0821 -874.0894 -0.0549 0.0269 0.0014 0 -927.5533957 2.948E-9 3.527E-5 -2.409588,-2.409628,4.819216,-0.000135,0.000366,-0.0006328 C01 [X(C24H24)] 0.0000187 -0.0000146 0.0000199 @ -0.000039256 -0.000005457 -0.000004114 -0.000024246 -0.000034291 -0.000124917 -0.000035193 0.000024861 0.000123813 0.000005310 -0.000038960 0.000004549 -0.000005569 0.000039186 0.000004920 0.000036183 -0.000025970 0.000123478 0.000025034 0.000034549 -0.000124584 0.000038717 0.000005464 -0.000004433 0.000063946 -0.000046365 0.000068914 0.000065886 0.000036054 -0.000065342 -0.000037033 0.000065241 0.000065816 -0.000045794 -0.000064197 -0.000067955 0.000045483 0.000065043 -0.000067560 0.000036902 -0.000065703 0.000065843 -0.000066763 -0.000035508 -0.000064482 -0.000064192 0.000046331 0.000068480 0.000029059 -0.000012847 0.000000606 0.000018664 0.000011353 -0.000005326 -0.000011409 0.000018598 0.000005084 -0.000012660 -0.000029447 -0.000000883 0.000012762 0.000029469 -0.000000885 0.000011508 -0.000018384 0.000005172 -0.000018122 -0.000012337 -0.000006233 -0.000029107 0.000012847 0.000000796 0.000020967 0.000000241 -0.000015223 0.000019376 -0.000009640 0.000018063 0.000008472 -0.000000139 0.000007308 -0.000007346 -0.000003896 0.000013156 -0.000000690 -0.000008131 -0.000007751 -0.000004174 0.000007915 -0.000012785 -0.000000097 0.000021075 0.000014914 0.000009710 0.000018838 -0.000018176 -0.000009749 -0.000018722 -0.000018394 0.000000219 -0.000021539 0.000014805 0.000004158 -0.000007641 -0.000012535 0.000000408 0.000008444 -0.000007987 0.000007130 0.000003986 0.000012960 -0.000008548 0.000000027 0.000007416 -0.000019135 0.000009510 0.000018172 -0.000020948 -0.000000061 -0.000015055 0.000018620 -0.000006051 0.000024114 0.000012917 -0.000002035 -0.000024347 0.000002165 0.000013096 0.000024410 -0.000006156 -0.000018288 -0.000023959 0.000006105 0.000018457 -0.000024113 -0.000002165 -0.000013057 0.000024427 -0.000012787 0.000002056 -0.000024263 -0.000018560 0.000006025 0.000024086 288.2567999999998 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000169653 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22407.inp" -scrdir="/scratch/" chk=000169653-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169653 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000077 0.058654 0.025037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.594110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1940.4293178698 288 672 288 84 84 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 48 48 48 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 0 288.2567999999998 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679643 0.000000 2.678925 3.750223 0.000000 5.279245 2.678926 5.856941 0.000000 5.279236 5.863512 2.679638 7.465775 0.000000 5.863533 3.750149 5.145562 2.679641 5.856881 0.000000 5.856787 5.145374 3.750188 5.863502 2.678929 3.750164 0.000000 7.465728 5.856801 5.863596 5.279240 5.279249 2.678925 2.679645 0.000000 1.517447 1.523333 3.184886 3.874264 5.716943 4.754683 5.652095 6.742316 0.000000 1.517713 3.194335 1.523128 5.722895 3.874258 5.655180 4.744301 6.736914 2.520976 0.000000 3.874264 1.523128 4.744446 1.517714 6.736962 3.194357 5.655140 5.722891 2.406948 4.498642 0.000000 3.874262 4.754668 1.523334 6.742356 1.517444 5.652179 3.184811 5.716934 4.495152 2.406948 5.838514 0.000000 5.716945 3.184831 5.652258 1.517445 6.742367 1.523333 4.754666 3.874262 4.495146 5.761195 2.520979 6.246561 0.000000 5.722894 5.655157 3.194391 6.736966 1.517715 4.744395 1.523127 3.874264 5.761201 4.498638 6.240918 2.520976 5.838523 0.000000 6.736930 4.744326 5.655267 3.874261 5.722918 1.523129 3.194351 1.517712 5.838484 6.240879 4.498640 5.761203 2.406948 4.498660 0.000000 6.742316 5.652109 4.754738 5.716947 3.874267 3.184857 1.523334 1.517446 6.246523 5.838471 5.761197 4.495136 4.495154 2.406949 2.520984 0.000000 2.605018 2.348216 3.977905 3.819534 6.472916 4.859118 6.313148 7.068859 1.376308 3.658929 2.334464 5.421657 4.684172 6.348597 6.170370 6.632443 0.000000 2.605833 3.999754 2.348224 6.493753 3.819139 6.314826 4.838637 7.049416 3.666102 1.376311 5.438053 2.334602 6.357020 4.680651 6.620975 6.157421 4.925531 0.000000 3.819142 2.348224 4.838828 2.605833 7.049550 3.999857 6.314877 6.493846 2.334603 4.680694 1.376310 6.157537 3.666146 6.621117 5.438133 6.357130 1.477314 5.844903 0.000000 3.819534 4.859032 2.348216 7.068792 2.605017 6.313118 3.977739 6.472792 4.684142 2.334465 6.170315 1.376306 6.632359 3.658875 6.348471 5.421543 5.838202 1.477315 6.632225 0.000000 6.472893 3.977836 6.313286 2.605016 7.068887 2.348216 4.859096 3.819533 5.421629 6.348560 3.658917 6.632451 1.376307 6.170389 2.334463 4.684172 5.838209 6.676380 4.925552 6.843633 0.000000 6.493867 6.314911 3.999904 7.049571 2.605834 4.838800 2.348224 3.819141 6.357152 5.438148 6.621134 3.666155 6.157554 1.376311 4.680710 2.334603 6.676559 5.844937 6.832262 4.925529 6.632283 0.000000 7.049517 4.838727 6.315001 3.819140 6.493866 2.348225 3.999845 2.605833 6.157502 6.621068 4.680686 6.357125 2.334602 5.438144 1.376311 3.666145 6.632254 6.832075 5.844953 6.676389 1.477314 5.844969 0.000000 7.068876 6.313180 4.859175 6.472937 3.819536 3.977893 2.348215 2.605015 6.632462 6.170376 6.348613 4.684174 5.421671 2.334464 3.658938 1.376307 6.843785 6.632208 6.676557 5.838156 5.838234 1.477314 4.925565 0.000000 1.109563 3.026423 3.567568 5.653819 6.010929 6.531901 6.562029 8.168378 2.172690 2.143601 4.328444 4.528557 6.168379 6.542307 7.341081 7.533267 3.303630 2.721342 4.417724 4.143939 6.784809 7.425279 7.467130 7.980918 0.000000 1.109618 3.568351 3.031757 6.011601 5.657993 6.582308 6.538231 8.188673 2.143477 2.172326 4.528705 4.330248 6.543520 6.186415 7.543958 7.365575 2.720328 3.298094 4.143481 4.414689 7.411981 6.824084 7.974245 7.508364 1.777330 0.000000 3.027160 1.110869 4.498076 3.026100 6.563714 4.490685 5.846714 6.546069 2.186514 3.638627 2.186523 5.357920 3.622376 6.459621 5.336685 6.451467 3.101223 4.174405 3.101302 5.188338 4.140276 7.239131 5.154512 7.234609 2.959080 3.987655 0.000000 2.980881 1.108070 3.255212 2.977883 5.006410 3.246049 4.114738 4.991176 2.199320 2.931681 2.197742 3.996664 2.917969 4.738202 3.978331 4.730898 3.141426 3.538510 3.140829 4.129084 3.514862 5.501271 4.104022 5.497350 3.409827 3.955048 1.764498 0.000000 3.026107 4.490831 1.110871 6.546325 3.027176 5.847039 4.498137 6.563924 3.622504 2.186514 5.336917 2.186509 6.451731 3.638776 6.459853 5.358118 4.140460 3.101273 5.154748 3.101196 7.234813 4.174698 7.239322 5.188638 3.990720 2.964917 5.292639 4.169644 0.000000 2.977879 3.246201 1.108068 4.991402 2.980854 4.115003 3.255222 5.006557 2.918030 2.197751 3.978512 2.199324 4.731154 2.931723 4.738408 3.996771 3.514893 3.140854 4.104124 3.141448 5.497591 3.538615 5.501492 4.129221 3.948066 3.417793 4.165530 2.708216 1.764502 0.000000 6.010929 3.567565 6.562169 1.109564 8.168414 3.026405 6.531865 5.653814 4.528552 6.542301 2.143599 7.533298 2.172690 7.341109 4.328443 6.168378 4.143932 7.425167 2.721337 7.980833 3.303641 7.467178 4.417732 6.784849 6.455975 6.611599 3.990749 3.948029 7.132884 5.627636 0.000000 5.658025 3.031814 6.538400 1.109618 8.188734 3.568353 6.582290 6.011601 4.330266 6.186434 2.172328 7.365630 2.143478 7.544004 4.528707 6.543529 4.414670 6.823981 3.298056 7.508292 2.720330 7.974306 4.143484 7.412028 5.826292 6.455956 2.964976 3.417902 7.292242 5.776897 1.777328 0.000000 6.011608 6.582317 3.568354 8.188751 1.109618 6.538357 3.031833 5.658043 6.543539 4.528713 7.544016 2.143481 7.365660 2.172329 6.186475 4.330278 7.412018 4.143493 7.974298 2.720340 7.508414 3.298045 6.824122 4.414668 6.611619 6.455936 7.165845 5.656493 3.987631 3.955070 8.955115 8.834106 0.000000 5.653789 6.531853 3.026361 8.168393 1.109563 6.562092 3.567563 6.010925 6.168350 4.328429 7.341080 2.172689 7.533289 2.143597 6.542310 4.528549 6.784799 4.417752 7.467129 3.303678 7.980908 2.721332 7.425261 4.143927 6.455956 5.826236 7.298633 5.780976 2.959030 3.409686 8.789984 8.955079 1.777330 0.000000 5.006443 3.255132 4.114944 2.980868 4.991282 1.108069 3.246076 2.977876 3.996684 4.738252 2.931695 4.731001 2.199319 3.978419 2.197741 2.917992 4.129175 5.501237 3.538607 5.497341 3.141433 4.104102 3.140839 3.514913 5.781036 5.656486 4.169505 2.708032 4.760333 3.052203 3.409780 3.955052 5.776780 5.627517 0.000000 6.563775 4.498042 5.846936 3.027174 6.546179 1.110869 4.490721 3.026104 5.357979 6.459684 3.638686 6.451570 2.186517 5.336784 2.186523 3.622424 5.188480 7.239087 4.174564 7.234585 3.101213 5.154624 3.101289 4.140369 7.298712 7.165879 5.292553 4.165394 6.404217 4.760257 2.959075 3.987655 7.292124 7.132707 1.764501 0.000000 4.991145 4.114725 3.246076 5.006392 2.977877 3.255139 1.108070 2.980894 4.730866 3.978286 4.738172 2.917936 3.996664 2.197735 2.931710 2.199323 5.497299 4.103907 5.501221 3.514746 4.129176 3.140823 3.538636 3.141423 5.627425 5.776609 4.759983 3.051927 4.165468 2.708139 5.780975 5.656460 3.417926 3.948009 2.708038 4.169523 0.000000 6.546037 5.846691 4.490709 6.563683 3.026107 4.498010 1.110869 3.027160 6.451435 5.336641 6.459586 3.622345 5.357900 2.186527 3.638631 2.186518 7.234565 5.154398 7.239084 4.140154 5.188386 3.101309 4.174485 3.101228 7.132590 7.291964 6.403804 4.759967 5.292617 4.169593 7.298626 7.165793 2.965004 3.990764 4.165387 5.292547 1.764498 0.000000 8.188683 6.538258 6.582375 5.658015 6.011603 3.031792 3.568353 1.109618 7.365587 7.543951 6.186427 6.543513 4.330258 4.528704 2.172324 2.143476 7.508360 7.974156 6.824077 7.411889 4.414670 4.143478 3.298060 2.720324 8.955058 8.834021 7.292005 5.776655 7.166046 5.656587 5.826282 6.455950 6.455967 6.611593 3.417861 2.964956 3.955058 3.987656 0.000000 8.168371 6.562036 6.531956 6.010926 5.653821 3.567566 3.026425 1.109564 7.533261 7.341057 6.542299 6.168361 4.528553 4.328441 2.143599 2.172688 7.980897 7.467016 7.425255 6.784693 4.143934 4.417718 2.721339 3.303622 8.789975 8.955042 7.132617 5.627445 7.298842 5.781156 6.455974 6.611603 5.826308 6.455975 3.948036 3.990742 3.409844 2.959078 1.777329 0.000000 2.969534 3.412152 4.328239 4.815790 6.859669 5.744370 7.006235 7.863482 2.201034 4.085257 3.375599 5.841121 5.696706 6.834889 7.076230 7.311684 1.094138 5.413884 2.284188 6.325117 6.891683 7.058688 7.636175 7.346051 3.694713 2.646926 4.113121 4.153110 4.208865 3.995680 5.000760 5.426678 7.845713 7.006016 4.950762 5.963234 6.279008 7.967731 8.237092 8.816379 0.000000 2.970624 4.355610 3.412134 6.889264 4.815333 7.008809 5.719607 7.836769 4.097557 2.201012 5.865972 3.375809 6.845961 5.690897 7.295320 7.057804 5.421767 1.094164 6.341187 2.284359 7.056395 6.895772 7.327587 7.631945 2.648572 3.685550 4.250598 4.020595 4.113193 4.152223 7.870992 7.055240 5.000252 5.431342 6.285130 7.975040 4.922676 5.922655 8.802691 8.185011 5.927052 0.000000 4.815335 3.412133 5.719829 2.970622 7.836959 4.355760 7.008925 6.889430 3.375809 5.690957 2.201010 7.057962 4.097626 7.295530 5.866110 6.846148 2.284358 6.895758 1.094163 7.631994 5.421814 7.327857 6.341280 7.056661 5.431300 5.000237 4.113227 4.152192 5.923059 4.922906 2.648566 3.685483 8.802886 8.185184 4.020730 4.250819 6.285166 7.975105 7.055417 7.871148 2.721654 7.419808 0.000000 4.815790 5.744253 3.412154 7.863365 2.969538 7.006153 4.328058 6.859489 5.696661 3.375601 7.076137 2.201034 7.311542 4.085176 6.834700 5.840960 6.891663 2.284190 7.636120 1.094139 7.345829 5.413833 7.058443 6.325013 5.000768 5.426709 5.963053 4.950639 4.113092 4.153136 8.816267 8.236970 2.646942 3.694796 6.279014 7.967694 3.995567 4.208531 7.845534 7.005846 7.405265 2.721655 8.646429 0.000000 6.859639 4.328190 7.006359 2.969534 7.863498 3.412153 5.744340 4.815789 5.841084 6.834838 4.085237 7.311678 2.201034 7.076238 3.375600 5.696701 6.325097 7.058487 5.413875 7.345880 1.094139 7.636196 2.284188 6.891703 7.006018 7.845673 4.208699 3.995711 7.967948 6.279301 3.694734 2.646929 8.237134 8.816379 4.153119 4.113111 4.950759 5.963125 5.426682 5.000762 7.405250 7.280952 5.927056 7.787263 0.000000 6.889460 7.008965 4.355799 7.836987 2.970621 5.719806 3.412133 4.815334 6.846179 5.866138 7.295555 4.097644 7.057983 2.201011 5.690973 3.375809 7.056673 6.341293 7.327866 5.421820 7.632053 1.094163 6.895820 2.284359 7.871180 7.055433 7.975156 6.285222 4.250946 4.020699 8.185241 8.802902 3.685462 2.648560 4.922905 5.922931 4.152184 4.113235 5.000234 5.431293 7.281263 7.419902 7.758927 5.927051 8.646507 0.000000 7.836912 5.719722 7.009027 4.815333 6.889430 3.412134 4.355746 2.970623 7.057916 7.295462 5.690943 6.846120 3.375809 5.866104 2.201011 4.097619 7.632013 7.327645 6.895799 7.056463 2.284358 6.341276 1.094163 5.421812 8.185172 8.802821 5.922802 4.922816 7.975306 6.285425 5.431312 5.000241 7.055442 7.871140 4.152204 4.113211 4.020773 4.250736 3.685494 2.648569 8.646474 7.758617 7.419893 7.280968 2.721654 7.419893 0.000000 7.863508 7.006276 5.744432 6.859703 4.815791 4.328251 3.412153 2.969530 7.311714 7.076244 6.834916 5.696712 5.841140 3.375600 4.085263 2.201033 7.346063 7.636136 7.058698 6.891637 6.325133 2.284188 5.413894 1.094138 8.816408 8.237107 7.967782 6.279069 5.963408 4.950800 7.006081 7.845737 5.426671 5.000754 3.995756 4.208801 4.153109 4.113126 2.646920 3.694704 7.787522 8.646413 7.281264 7.405172 7.405283 2.721655 5.927058 0.000000 C24H24 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 0 288.2567999999998 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,2,3,6,7,1,4,5,8,9,11,10,13,12,15,14,16/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:48CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s1s3;s2s4;s3s5;s4s6;s5s7;s6s8;s7s8;s9;s10;s11s17;s12s18;s13;s14;s15s21;s16s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2479914 0.2479885 0.1498137 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= 18528 NPrTT= 94104 LenC2= 16729 LenP2D= 52340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.06D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -927.156457068032 -927.307770010428 -0.151312942396 -927.547985246708 -0.240215236280 -927.544483453490 0.003501793218 -927.552453373705 -0.007969920214 -927.553306344081 -0.000852970376 -927.553318219724 -0.000011875642 -927.553303810473 0.000014409250 -927.553304201653 -0.000000391180 -927.553304147201 0.000000054452 -927.553304219091 -0.000000071890 -927.553304220016 -0.000000000925 -927.553304220009 0.000000000007 -927.553304220076 -0.000000000067 -927.553304220 14 9.226023403683e+02 -6.033154003941e+03 2.242569041483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049148. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.60D+02 9.23D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.15D+02 2.40D+00. 144 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.66D-01 5.73D-02. 144 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.11D-04 1.22D-03. 83 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.24D-08 1.78D-05. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.26D-12 9.81D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.16D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 665 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.228 0.001 250.226 0.000 0.001 232.937 413.213 0.002 413.207 -0.008 0.009 532.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6876.500S Thu Sep 7 16:54:50 2017 -9.90263 -9.90263 -9.90263 -9.90263 -9.90005 -9.90004 -9.90004 -9.90004 -9.90004 -9.90003 -9.90003 -9.90002 -9.89559 -9.89559 -9.89558 -9.89558 -9.88993 -9.88993 -9.88993 -9.88992 -9.88977 -9.88977 -9.88977 -9.88976 -0.78715 -0.77941 -0.77941 -0.76831 -0.71321 -0.68956 -0.68956 -0.65731 -0.62827 -0.62766 -0.62765 -0.62553 -0.62145 -0.58229 -0.58229 -0.55063 -0.48794 -0.47724 -0.47724 -0.47378 -0.46410 -0.46410 -0.46405 -0.45938 -0.44447 -0.42306 -0.42306 -0.41666 -0.38766 -0.38398 -0.38397 -0.37895 -0.37490 -0.37490 -0.37472 -0.35307 -0.35198 -0.34508 -0.34476 -0.34476 -0.32881 -0.31068 -0.31068 -0.31044 -0.30818 -0.30586 -0.30586 -0.29494 -0.29155 -0.29002 -0.29002 -0.28872 -0.25810 -0.25472 -0.25458 -0.25458 -0.18402 -0.17505 -0.17505 -0.16589 -0.05130 -0.04327 -0.04327 -0.03897 0.03098 0.04378 0.04378 0.05726 0.05881 0.09076 0.09399 0.09399 0.10811 0.11460 0.11461 0.11856 0.11921 0.12209 0.13340 0.13478 0.13478 0.13827 0.14505 0.14505 0.15030 0.15340 0.15340 0.16313 0.16331 0.17073 0.17249 0.17249 0.17301 0.17301 0.17400 0.17588 0.18566 0.18566 0.19148 0.19166 0.19802 0.20568 0.21810 0.22146 0.22146 0.23419 0.23419 0.23512 0.24042 0.24378 0.24398 0.24398 0.24910 0.27425 0.27425 0.29390 0.29658 0.29658 0.29709 0.32344 0.32624 0.32734 0.32734 0.33564 0.34449 0.34960 0.35691 0.35691 0.36100 0.36197 0.36719 0.37547 0.37548 0.37827 0.38699 0.38699 0.39123 0.39124 0.39722 0.40470 0.40470 0.40772 0.42210 0.43378 0.43400 0.44625 0.44625 0.47190 0.47191 0.47276 0.47315 0.47948 0.47959 0.48400 0.48401 0.48525 0.49643 0.49643 0.49956 0.51680 0.52236 0.52236 0.54039 0.54165 0.54494 0.55222 0.56826 0.56826 0.58565 0.58565 0.58873 0.59305 0.59305 0.60233 0.60432 0.62374 0.66429 0.67290 0.67560 0.67560 0.69289 0.69598 0.72891 0.72891 0.72925 0.73574 0.73702 0.73702 0.73896 0.78727 0.78728 0.79460 0.86706 0.86706 0.88536 0.89648 0.92097 0.92298 0.94237 0.94237 0.95596 0.95596 0.96094 0.96287 0.97224 0.97224 0.97728 0.98107 0.98684 0.99165 1.02279 1.02279 1.04529 1.05068 1.05532 1.05532 1.10212 1.14478 1.14705 1.14706 1.14915 1.17819 1.19555 1.20044 1.20060 1.20060 1.27039 1.27044 1.29744 1.34298 1.38659 1.38660 1.38958 1.39738 1.39738 1.42050 1.42724 1.45536 1.45538 1.50595 22.31455 22.39910 22.39911 22.46087 22.48479 22.52404 22.52404 22.53909 22.60434 22.62329 22.62329 22.64719 22.68001 22.68473 22.70320 22.70320 22.71180 22.71620 22.71784 22.71785 22.76390 22.76743 22.76744 22.77717 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.796871 -0.700802 -0.700797 -0.796873 -0.796869 -0.700801 -0.700803 -0.796875 0.492633 0.493209 0.493219 0.492625 0.492635 0.493213 0.493220 0.492642 -0.461977 -0.462958 -0.462964 -0.461969 -0.461975 -0.462964 -0.462964 -0.461979 0.225583 0.225670 0.238345 0.253995 0.238345 0.253997 0.225580 0.225672 0.225674 0.225579 0.253993 0.238347 0.253994 0.238346 0.225671 0.225581 0.246603 0.246566 0.246566 0.246604 0.246603 0.246565 0.246566 0.246604 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 C C C C C C C C C C C C C C C C C C C C C C C C -0.345619 -0.208462 -0.208455 -0.345621 -0.345617 -0.208462 -0.208464 -0.345623 0.492633 0.493209 0.493219 0.492625 0.492635 0.493213 0.493220 0.492642 -0.215373 -0.216392 -0.216398 -0.215366 -0.215372 -0.216398 -0.216398 -0.215375 0.00000 8.11211890e-06 -2.33873202e-05 -2.00925371e-05 2.50228475e+02 7.90843594e-04 2.50225676e+02 -4.00132322e-04 8.29685338e-04 2.32936700e+02 -0.0007 -0.0004 0.0008 6.2472 6.2530 11.1697 38.8158 50.2135 52.9386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8005 50.2135 52.9369 64.5238 64.5253 72.1112 106.5875 155.2639 193.1577 193.1639 211.4488 211.4504 248.5275 280.5621 300.7441 312.6189 331.7598 331.7642 360.5244 360.5269 373.2435 380.3657 402.3737 404.2913 404.2986 411.0407 522.0848 522.0861 524.0946 536.3076 597.0097 604.1706 621.1361 621.1388 709.1252 709.1264 712.3793 729.3570 803.4547 825.2566 825.2610 857.6276 862.8926 865.0301 865.0309 865.7504 879.8935 880.8942 881.2498 881.2512 890.5920 900.7092 900.7111 902.5684 903.0443 904.7429 904.7479 907.1139 931.8703 940.0778 940.0796 943.0502 1012.8596 1016.5417 1016.5421 1026.5853 1071.4775 1078.5907 1078.5928 1080.6075 1126.5664 1130.0543 1130.0563 1138.8417 1144.5934 1159.8518 1159.8531 1163.9951 1211.3242 1211.3250 1212.2678 1217.3588 1220.7854 1231.8595 1231.8609 1241.4829 1273.8871 1285.9084 1285.9101 1294.0589 1309.2227 1315.1415 1315.1440 1320.7502 1340.6023 1347.6913 1347.6923 1353.5202 1394.2940 1396.3954 1396.3985 1405.8327 1450.6595 1450.9093 1450.9099 1451.2126 1558.9826 1565.9481 1565.9515 1575.1184 1612.0209 1617.9730 1617.9755 1621.9640 2952.4983 2952.4988 2952.5989 2952.7580 2972.3427 2972.9785 2972.9819 2973.2378 3003.1054 3003.1962 3003.1972 3003.3357 3019.9571 3022.0619 3022.0703 3023.0446 3149.3283 3149.5155 3149.5704 3149.5745 3170.2892 3170.2933 3170.2985 3170.4836 3.6518 3.8328 4.0396 3.3310 3.3310 5.9969 3.9501 4.0638 2.9962 2.9963 4.5401 4.5400 3.8315 1.9097 4.5328 3.8912 3.0002 3.0002 2.1082 2.1081 1.5436 1.8364 1.9724 2.0220 2.0220 4.2477 2.6149 2.6150 2.4349 2.5923 3.8898 3.2731 3.4740 3.4739 3.7544 3.7544 3.8370 3.8388 1.7051 1.7707 1.7707 1.6374 3.8734 3.6643 3.6643 2.7222 1.6310 1.7641 1.6964 1.6964 3.8642 1.7021 1.7021 1.5202 2.0991 2.2217 2.2217 2.1030 1.5985 2.2846 2.2845 2.8631 1.5208 1.4386 1.4386 1.4499 1.1134 1.1544 1.1544 1.1454 1.5064 1.5483 1.5483 1.5963 1.5107 1.2906 1.2906 1.1845 2.8562 2.8560 2.7073 1.2752 3.3701 1.3586 1.3586 1.4381 1.8952 2.2700 2.2701 2.1480 2.3219 2.3024 2.3022 3.0591 2.0616 2.2971 2.2971 2.2949 1.1044 1.1022 1.1022 1.1029 1.0841 1.0845 1.0845 1.0848 8.7573 7.9773 7.9773 7.1343 6.4659 6.2407 6.2407 6.1492 1.0588 1.0588 1.0588 1.0589 1.0641 1.0644 1.0644 1.0642 1.1006 1.1002 1.1002 1.0997 1.0938 1.0931 1.0931 1.0927 1.0924 1.0923 1.0923 1.0923 1.1011 1.1011 1.1010 1.1011 0.0032 0.0057 0.0067 0.0082 0.0082 0.0184 0.0264 0.0577 0.0659 0.0659 0.1196 0.1196 0.1394 0.0886 0.2416 0.2241 0.1946 0.1946 0.1614 0.1614 0.1267 0.1565 0.1881 0.1947 0.1947 0.4228 0.4199 0.4200 0.3940 0.4393 0.8169 0.7039 0.7897 0.7897 1.1123 1.1123 1.1473 1.2032 0.6485 0.7105 0.7105 0.7096 1.6993 1.6155 1.6155 1.2021 0.7440 0.8065 0.7762 0.7762 1.8058 0.8136 0.8136 0.7297 1.0085 1.0715 1.0715 1.0196 0.8179 1.1895 1.1895 1.5002 0.9192 0.8759 0.8759 0.9003 0.7531 0.7912 0.7912 0.7881 1.1265 1.1649 1.1649 1.2198 1.1661 1.0229 1.0229 0.9455 2.4693 2.4691 2.3442 1.1134 2.9592 1.2147 1.2147 1.3059 1.8121 2.2115 2.2117 2.1193 2.3449 2.3463 2.3461 3.1440 2.1830 2.4582 2.4581 2.4771 1.2649 1.2662 1.2663 1.2843 1.3442 1.3451 1.3451 1.3460 12.5401 11.5256 11.5256 10.4287 9.8997 9.6256 9.6256 9.5312 5.4383 5.4383 5.4382 5.4398 5.5392 5.5427 5.5427 5.5429 5.8479 5.8462 5.8462 5.8445 5.8774 5.8818 5.8818 5.8835 6.3834 6.3840 6.3843 6.3843 6.5203 6.5203 6.5199 6.5213 0.0000 0.0060 0.0000 0.1429 0.1429 0.0000 0.0147 0.0000 1.2771 1.2771 0.0080 0.0080 0.0000 2.6260 0.0000 0.0076 7.8297 7.8299 1.2575 1.2570 6.7335 0.0000 0.0002 50.6419 50.6438 0.0055 1.3620 1.3620 0.0000 0.0015 0.0119 0.0000 3.3031 3.3015 1.1534 1.1534 0.0008 0.0000 3.2987 33.8738 33.8762 0.0000 0.0001 2.0703 2.0693 0.0000 0.0000 3.5656 49.5446 49.5435 0.0000 0.3918 0.3905 0.3546 6.1651 17.4516 17.4532 0.0000 0.0000 0.2948 0.2948 0.0543 0.0000 7.9318 7.9317 42.1607 0.0011 0.1533 0.1535 0.0000 0.0003 22.2526 22.2526 0.0000 0.0000 20.8943 20.8949 0.0001 0.6790 0.6789 0.0000 0.0000 4.1032 5.5706 5.5690 0.0022 2.0708 3.8535 3.8542 0.0000 0.0000 11.9585 11.9606 0.0030 12.4846 3.5552 3.5551 0.0000 48.7587 6.3343 6.3290 0.0000 0.0002 17.6007 17.6011 0.0003 27.2275 9.6974 9.6971 0.0000 0.0000 14.0219 14.0222 0.0003 104.8007 104.8098 0.0735 0.0099 18.8188 0.1120 0.1108 0.0001 0.0006 0.2340 0.2247 71.2399 0.3167 32.0729 32.0745 0.0001 0.0013 0.0278 47.7826 47.7814 9.0716 9.9777 47.6412 0.0065 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.01 0.16 -0.02 0.06 0.00 -0.06 -0.02 0.00 0.01 0.04 -0.16 -0.01 -0.04 -0.16 0.06 0.02 0.00 0.02 -0.06 0.00 0.04 -0.01 0.16 -0.03 -0.01 0.08 -0.01 0.02 0.07 0.02 0.01 -0.07 0.01 -0.03 -0.08 -0.01 0.03 -0.08 -0.02 -0.01 -0.07 0.01 -0.02 0.07 0.03 0.01 0.08 -0.01 -0.07 0.06 0.06 0.02 0.04 0.02 -0.06 -0.04 0.07 -0.01 -0.06 -0.07 0.01 -0.06 -0.02 0.06 -0.04 -0.06 -0.02 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