Gaussian 09 GINC-KIMIK2027 CBGUSER 000216665 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.7560999999997 0 1 AuxInfo=1/0/N:14,24,25,19,23,22,7,8,20,12,17,9,10,15,21,5,6,13,11,18,16,1,4,3,2/E:(7,8)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.3,15.3,18.3,20.3,21.3/rA:48ClSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s2s13;s13;s2s15;s15;s16;s1s17;s20s21;s18;s19;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12639.inp" -scrdir="/scratch/" chk=000216665.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216665 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 35 32 14 14 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 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 21 16 18 5 6 11 9 10 14 7 9 26 8 10 27 8 28 29 30 31 32 33 34 35 12 13 36 15 37 38 16 17 39 40 41 18 19 20 21 42 23 24 43 22 44 22 45 25 46 25 47 48 1.7268 1.75 1.7557 1.5042 1.5043 1.4921 1.5025 1.5026 1.494 1.5524 1.5526 1.1103 1.5523 1.5522 1.1106 1.5476 1.1008 1.1015 1.1016 1.1007 1.1119 1.1096 1.1092 1.1123 1.5512 1.5169 1.1274 1.4993 1.1102 1.1135 1.397 1.4072 1.0994 1.102 1.1022 1.3961 1.4112 1.4069 1.392 1.09 1.4067 1.3924 1.0887 1.3935 1.0937 1.3989 1.0897 1.3929 1.0924 1.4015 1.0884 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 28 6 6 6 7 7 30 4 4 4 5 5 32 4 4 4 6 6 34 3 3 3 12 12 13 11 11 11 15 15 37 11 11 16 4 4 4 39 39 40 12 12 18 2 2 13 13 13 21 2 2 15 15 15 24 16 16 22 1 1 17 20 20 21 18 18 25 19 19 25 23 23 24 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 25 25 18 6 11 11 10 14 14 7 9 26 9 26 26 8 10 27 10 27 27 8 28 29 28 29 29 7 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 12 13 36 13 36 36 15 37 38 37 38 38 16 17 17 39 40 41 40 41 41 18 19 19 13 20 20 21 42 42 15 23 23 24 43 43 22 44 44 17 22 22 21 45 45 25 46 46 25 47 47 24 48 48 115.6538 101.2747 116.133 116.6705 113.5898 109.8558 109.8511 101.112 111.3653 110.3498 111.0923 112.3743 110.2664 101.0292 111.4823 110.3265 111.045 112.4641 110.2164 104.5276 111.5045 110.5649 111.3888 111.1284 107.7616 104.5109 110.548 111.5129 111.1286 111.4305 107.7454 111.6509 106.2197 113.2617 109.3047 109.4749 106.7021 111.7677 113.3828 106.1718 109.4949 109.233 106.54 111.2152 109.9459 111.4198 108.9031 106.6892 108.56 115.3587 108.1767 109.2227 109.9764 108.8502 104.7236 122.7772 118.1606 119.0274 115.2687 108.9156 108.8632 108.3791 108.3022 106.7878 123.7011 117.9237 118.3732 126.9899 111.968 120.8951 119.3526 120.5276 120.1198 128.6816 110.4082 120.9029 121.0027 119.536 119.4613 120.1939 120.5215 119.2844 119.0032 118.9143 122.0823 118.4446 120.8644 120.6903 119.9357 120.7148 119.3495 119.9456 120.134 119.9203 119.8335 120.0777 120.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 18 18 16 16 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 8 8 8 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 13 13 13 36 36 36 3 3 12 12 36 36 11 11 37 37 38 38 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 2 2 13 13 13 13 42 42 2 2 15 15 15 15 43 43 16 16 44 44 1 1 17 17 18 18 46 46 19 19 47 47 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 16 16 18 18 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 13 20 15 23 7 9 26 7 9 26 8 10 27 8 10 27 12 13 36 12 13 36 5 32 33 5 32 33 6 34 35 6 34 35 39 40 41 39 40 41 8 28 29 8 28 29 8 28 29 4 32 33 4 32 33 4 32 33 7 30 31 7 30 31 7 30 31 4 34 35 4 34 35 4 34 35 6 30 31 6 30 31 6 30 31 15 37 38 15 37 38 15 37 38 16 17 16 17 16 17 18 19 18 19 18 19 2 20 2 20 21 42 21 42 2 23 2 23 24 43 24 43 22 44 22 44 1 22 1 22 25 46 25 46 25 47 25 47 21 45 21 45 20 45 20 45 24 48 24 48 23 48 23 48 -30.9294 153.4884 0.825 -178.1804 50.0264 -68.0498 169.1438 177.4438 59.3676 -63.4389 -50.1935 67.833 -169.3599 -177.2598 -59.2333 63.5738 67.1856 -172.1127 -51.7086 -173.4646 -52.7629 67.6412 -43.4167 -162.4884 80.7138 -166.8974 74.0309 -42.7668 43.2189 -81.1249 162.239 166.7022 42.3584 -74.2778 62.8067 -59.2206 -175.307 -62.8365 175.1361 59.0498 -29.9513 -150.4172 89.7138 88.3229 -32.1429 -152.012 -147.6032 91.9309 -27.9381 58.4106 175.6349 -67.8222 -53.4717 63.7527 -179.7045 -178.7351 -61.5108 55.0321 30.4038 -89.2431 150.9141 -87.9402 152.4129 32.5701 148.0207 28.3737 -91.4691 -57.9666 68.5246 -175.1568 53.8545 -179.6542 -63.3357 179.1632 -54.3455 61.973 -0.2829 118.9727 -120.8481 120.2602 -120.4842 -0.305 -119.5684 -0.3128 119.8664 26.9129 -96.6968 149.8636 -94.4006 141.9897 28.5501 148.6051 24.9954 -88.4443 -62.5834 119.5868 59.5018 -118.3279 175.2986 -2.5312 49.8069 -130.7105 172.463 -8.0544 -73.3412 106.1413 6.9605 -177.8148 -175.2277 -0.003 178.4314 -1.5767 0.5182 -179.4899 1.4459 -179.6404 -178.0344 0.8793 -179.8169 0.1198 -0.3062 179.6305 175.3585 -4.825 -0.5299 179.2866 179.6297 -0.5228 -0.3622 179.4852 178.2744 -1.7289 -0.8208 179.1759 -0.3289 179.8169 179.7343 -0.1199 0.5284 -179.7858 -179.2904 0.3955 179.8425 0.1561 -0.005 -179.6914 0.1685 -179.8544 -179.8283 0.1488 0.3977 -179.5794 -179.7478 0.2751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 103877 LenC2= 18462 LenP2D= 57472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00342 0.00448 0.00617 0.00799 0.00955 0.00994 0.01217 0.01346 0.01471 0.01571 0.01732 0.01845 0.01881 0.01964 0.02053 0.02056 0.02076 0.02082 0.02084 0.02101 0.02121 0.02130 0.02138 0.02145 0.02151 0.02162 0.02219 0.03122 0.03427 0.03643 0.04033 0.04373 0.04538 0.04657 0.05019 0.05205 0.05244 0.05318 0.05558 0.05596 0.05636 0.05862 0.06461 0.06829 0.06840 0.06886 0.06940 0.07081 0.07263 0.08433 0.08474 0.08766 0.08920 0.09037 0.09688 0.09855 0.10168 0.10723 0.12761 0.15275 0.15374 0.15878 0.15914 0.15973 0.15998 0.16000 0.16000 0.16000 0.16005 0.16038 0.16095 0.16136 0.16843 0.17548 0.18432 0.20704 0.21868 0.22042 0.22509 0.22697 0.23549 0.24356 0.24576 0.24862 0.25101 0.25215 0.25386 0.25912 0.26043 0.26887 0.27459 0.27845 0.28152 0.28757 0.29866 0.30488 0.30877 0.31447 0.31513 0.32198 0.32262 0.32354 0.32392 0.32477 0.32557 0.32583 0.32652 0.32752 0.33053 0.33434 0.33461 0.33500 0.33517 0.33553 0.33603 0.33702 0.33760 0.34391 0.34485 0.34556 0.34837 0.34904 0.34973 0.35018 0.35059 0.40334 0.41038 0.41341 0.41938 0.44217 0.45059 0.45257 0.45923 0.46043 0.46175 0.46638 0.49360 RFO step: Lambda=-1.06892009D-07. 1 2 3 0.00139671 0.00000109 0.00000000 0.00000281 0.00000277 0.00000277 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 3.44930 3.46073 3.48030 2.83192 2.83015 2.78972 2.80214 2.80435 2.77942 2.93769 2.93736 2.08478 2.93702 2.93788 2.08446 2.95946 2.08447 2.08504 2.08452 2.08431 2.09266 2.12356 2.12142 2.09243 2.95867 2.88675 2.11552 2.87864 2.09074 2.09351 2.68359 2.67925 2.11842 2.08888 2.08867 2.68317 2.69002 2.68169 2.65507 2.06917 2.68554 2.66242 2.07412 2.66481 2.06955 2.65761 2.06630 2.65999 2.07187 2.67062 2.06936 2.06975 1.96185 1.77295 2.06821 2.07894 1.97680 1.97277 1.97196 1.76338 1.93804 1.93605 1.94174 1.96313 1.91748 1.76161 1.94189 1.93023 1.94126 1.97081 1.91427 1.81684 1.94103 1.91442 1.95161 1.93901 1.90010 1.81572 1.91502 1.94229 1.93754 1.95176 1.90062 1.92588 1.89433 1.95320 1.91283 1.91238 1.86389 1.92808 1.95464 1.89257 1.91069 1.91291 1.86352 1.93471 1.94481 1.96628 1.93686 1.83521 1.84134 2.04993 1.88664 1.87083 1.87375 1.92394 1.84866 2.15687 2.06008 2.06523 1.97759 1.91657 1.91615 1.88296 1.88199 1.88603 2.19716 2.04146 2.04426 2.20971 1.97385 2.09641 2.10626 2.08159 2.09533 2.25224 1.92773 2.10294 2.14319 2.05750 2.08249 2.11639 2.08518 2.08153 2.07908 2.08340 2.12070 2.06110 2.10852 2.11342 2.11263 2.08332 2.08722 2.07871 2.09938 2.10509 2.08462 2.09007 2.10850 -0.64489 2.58343 0.19269 -2.97470 0.88691 -1.17400 2.97166 -3.08257 1.13970 -0.99782 -0.89274 1.16829 -2.98286 3.08321 -1.13894 0.99309 1.04507 -3.07177 -1.00604 -3.06824 -0.90189 1.16384 -0.84994 -2.94622 1.28444 -3.12124 1.06566 -0.98686 0.84379 -1.29098 2.94039 3.11551 0.98073 -1.07108 1.13624 -0.97049 -3.04175 -1.13751 3.03894 0.96769 -0.52337 -2.62766 1.55268 1.53485 -0.56944 -2.67229 -2.58858 1.59031 -0.51253 1.05400 3.13911 -1.10421 -0.89544 1.18967 -3.05365 -3.08094 -0.99583 1.04404 0.53849 -1.53553 2.64294 -1.52300 2.68617 0.58145 2.59928 0.52527 -1.57945 -1.04161 1.11874 -3.12596 0.90760 3.06795 -1.17675 3.10032 -1.02251 1.01597 -0.00906 2.04948 -2.10713 2.08811 -2.13654 -0.00996 -2.06825 -0.00970 2.11687 0.60887 -1.51284 2.78457 -1.56201 2.59946 0.61369 2.73852 0.61681 -1.36896 -1.09432 2.09647 1.07081 -2.02158 3.04960 -0.04279 0.77982 -2.38940 2.90819 -0.26103 -1.36909 1.74487 0.12544 -3.10840 -3.06549 -0.01614 3.11789 -0.02790 0.02286 -3.12293 -0.05191 3.11774 3.11736 0.00381 -3.11460 0.02400 0.00184 3.14044 3.05739 -0.09776 -0.00373 3.12430 3.13476 -0.00981 -0.00261 3.13601 -3.12339 0.02386 -0.00505 -3.14099 -0.00629 3.13737 3.13833 -0.00119 0.01691 3.14037 -3.11115 0.01231 3.12840 0.00499 -0.01021 -3.13363 0.00051 -3.13856 3.13644 -0.00263 0.00500 -3.13913 -3.13867 0.00038 0.00002 0.00003 0.00001 0.00008 0.00004 0.00005 0.00004 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00002 0.00006 0.00001 -0.00007 -0.00003 0.00004 -0.00001 -0.00008 0.00004 0.00003 -0.00005 -0.00004 0.00009 0.00004 0.00000 -0.00004 -0.00001 -0.00004 0.00006 -0.00003 -0.00004 0.00007 -0.00185 -0.00148 0.00312 0.00249 0.00037 0.00048 0.00006 -0.00050 -0.00039 -0.00081 -0.00016 -0.00017 -0.00013 0.00049 0.00047 0.00051 -0.00028 -0.00025 -0.00030 -0.00106 -0.00103 -0.00108 -0.00003 -0.00015 0.00004 0.00026 0.00014 0.00033 0.00043 0.00029 0.00036 0.00014 -0.00001 0.00006 -0.00035 -0.00033 -0.00039 0.00003 0.00005 -0.00001 -0.00041 -0.00036 -0.00037 -0.00022 -0.00018 -0.00018 -0.00017 -0.00012 -0.00013 -0.00030 -0.00020 -0.00021 -0.00014 -0.00004 -0.00006 -0.00001 0.00009 0.00007 -0.00008 -0.00011 -0.00008 -0.00004 -0.00007 -0.00004 -0.00025 -0.00028 -0.00025 -0.00049 -0.00051 -0.00049 -0.00064 -0.00066 -0.00064 -0.00042 -0.00045 -0.00042 0.00031 0.00038 0.00033 0.00024 0.00031 0.00026 0.00034 0.00041 0.00035 0.00070 0.00059 0.00065 0.00093 0.00081 0.00088 0.00070 0.00058 0.00065 0.00081 0.00048 0.00065 0.00031 0.00087 0.00054 -0.00088 -0.00148 -0.00076 -0.00136 -0.00090 -0.00150 -0.00004 -0.00043 0.00030 -0.00009 0.00030 0.00025 -0.00002 -0.00007 -0.00160 -0.00092 -0.00100 -0.00032 0.00064 0.00060 0.00010 0.00005 -0.00027 -0.00024 0.00010 0.00013 0.00007 0.00013 0.00012 0.00017 0.00084 0.00084 0.00027 0.00027 0.00017 0.00009 0.00022 0.00014 0.00000 -0.00001 -0.00002 -0.00004 -0.00006 -0.00004 -0.00012 -0.00010 0.00001 0.00005 0.00001 0.00005 -0.00022 -0.00026 -0.00014 -0.00019 3.44934 3.46092 3.48043 2.83231 2.83042 2.78998 2.80231 2.80451 2.77952 2.93761 2.93729 2.08479 2.93700 2.93781 2.08449 2.95954 2.08445 2.08503 2.08451 2.08428 2.09267 2.12353 2.12140 2.09242 2.95830 2.88667 2.11547 2.87874 2.09075 2.09353 2.68354 2.67926 2.11843 2.08887 2.08865 2.68323 2.69002 2.68161 2.65508 2.06917 2.68547 2.66245 2.07412 2.66487 2.06954 2.65759 2.06629 2.66003 2.07187 2.67057 2.06935 2.06974 1.96152 1.77287 2.06808 2.07843 1.97659 1.97272 1.97191 1.76316 1.93834 1.93600 1.94164 1.96298 1.91766 1.76145 1.94191 1.93013 1.94131 1.97091 1.91434 1.81686 1.94096 1.91437 1.95159 1.93906 1.90015 1.81581 1.91505 1.94224 1.93751 1.95174 1.90061 1.92598 1.89434 1.95303 1.91288 1.91247 1.86381 1.92810 1.95452 1.89260 1.91086 1.91282 1.86350 1.93458 1.94459 1.96629 1.93709 1.83528 1.84142 2.05030 1.88659 1.87075 1.87367 1.92375 1.84866 2.15687 2.06017 2.06515 1.97754 1.91660 1.91616 1.88295 1.88198 1.88607 2.19735 2.04133 2.04418 2.20940 1.97402 2.09652 2.10627 2.08163 2.09527 2.25223 1.92771 2.10296 2.14325 2.05751 2.08243 2.11636 2.08522 2.08152 2.07900 2.08345 2.12073 2.06105 2.10848 2.11351 2.11267 2.08332 2.08718 2.07870 2.09934 2.10515 2.08459 2.09002 2.10857 -0.64674 2.58196 0.19580 -2.97222 0.88728 -1.17352 2.97172 -3.08307 1.13931 -0.99863 -0.89290 1.16812 -2.98299 3.08370 -1.13847 0.99361 1.04478 -3.07202 -1.00634 -3.06930 -0.90292 1.16276 -0.84997 -2.94637 1.28448 -3.12098 1.06580 -0.98653 0.84423 -1.29070 2.94075 3.11565 0.98072 -1.07102 1.13590 -0.97082 -3.04213 -1.13748 3.03899 0.96768 -0.52378 -2.62802 1.55232 1.53463 -0.56962 -2.67247 -2.58875 1.59019 -0.51266 1.05370 3.13891 -1.10442 -0.89558 1.18962 -3.05371 -3.08095 -0.99574 1.04411 0.53841 -1.53564 2.64286 -1.52304 2.68610 0.58141 2.59903 0.52498 -1.57971 -1.04210 1.11822 -3.12644 0.90696 3.06729 -1.17738 3.09989 -1.02296 1.01555 -0.00875 2.04987 -2.10680 2.08835 -2.13623 -0.00971 -2.06791 -0.00930 2.11722 0.60957 -1.51225 2.78522 -1.56109 2.60028 0.61457 2.73921 0.61739 -1.36832 -1.09351 2.09695 1.07146 -2.02127 3.05047 -0.04226 0.77894 -2.39088 2.90743 -0.26239 -1.36999 1.74336 0.12540 -3.10883 -3.06519 -0.01623 3.11819 -0.02765 0.02284 -3.12300 -0.05351 3.11682 3.11636 0.00350 -3.11396 0.02459 0.00194 3.14049 3.05712 -0.09800 -0.00363 3.12443 3.13483 -0.00968 -0.00249 3.13618 -3.12255 0.02469 -0.00478 -3.14072 -0.00613 3.13746 3.13855 -0.00105 0.01691 3.14036 -3.11118 0.01227 3.12833 0.00494 -0.01033 -3.13372 0.00052 -3.13851 3.13645 -0.00259 0.00478 -3.13940 -3.13881 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.006975 0.001397 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.186252e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 21 16 18 5 6 11 9 10 14 7 9 26 8 10 27 8 28 29 30 31 32 33 34 35 12 13 36 15 37 38 16 17 39 40 41 18 19 20 21 42 23 24 43 22 44 22 45 25 46 25 47 48 1.8253 1.8313 1.8417 1.4986 1.4977 1.4763 1.4828 1.484 1.4708 1.5546 1.5544 1.1032 1.5542 1.5547 1.103 1.5661 1.1031 1.1034 1.1031 1.103 1.1074 1.1237 1.1226 1.1073 1.5657 1.5276 1.1195 1.5233 1.1064 1.1078 1.4201 1.4178 1.121 1.1054 1.1053 1.4199 1.4235 1.4191 1.405 1.095 1.4211 1.4089 1.0976 1.4102 1.0952 1.4063 1.0934 1.4076 1.0964 1.4132 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 28 6 6 6 7 7 30 4 4 4 5 5 32 4 4 4 6 6 34 3 3 3 12 12 13 11 11 11 15 15 37 11 11 16 4 4 4 39 39 40 12 12 18 2 2 13 13 13 21 2 2 15 15 15 24 16 16 22 1 1 17 20 20 21 18 18 25 19 19 25 23 23 24 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 25 25 18 6 11 11 10 14 14 7 9 26 9 26 26 8 10 27 10 27 27 8 28 29 28 29 29 7 30 31 30 31 31 5 32 33 32 33 33 6 34 35 34 35 35 12 13 36 13 36 36 15 37 38 37 38 38 16 17 17 39 40 41 40 41 41 18 19 19 13 20 20 21 42 42 15 23 23 24 43 43 22 44 44 17 22 22 21 45 45 25 46 46 25 47 47 24 48 48 112.4056 101.5826 118.4994 119.1143 113.2622 113.0314 112.9848 101.034 111.0416 110.9272 111.2537 112.479 109.8633 100.9326 111.262 110.5941 111.226 112.9194 109.6793 104.0975 111.2127 109.6879 111.8191 111.0972 108.8674 104.0329 109.7227 111.2849 111.0131 111.8277 108.8977 110.3449 108.537 111.9102 109.5973 109.5714 106.7928 110.471 111.9926 108.436 109.4742 109.6017 106.7719 110.8506 111.4296 112.6594 110.974 105.1498 105.501 117.4526 108.0967 107.1904 107.3579 110.2339 105.9203 123.5795 118.0337 118.3289 113.3075 109.8116 109.7874 107.8855 107.8301 108.0615 125.8878 116.9671 117.1274 126.6071 113.0934 120.1155 120.6797 119.2663 120.0536 129.0439 110.4506 120.4894 122.7956 117.8861 119.3181 121.2603 119.472 119.2631 119.1224 119.3702 121.5072 118.0925 120.8092 121.09 121.0449 119.3652 119.5891 119.1014 120.2857 120.6128 119.44 119.7519 120.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 18 18 16 16 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 8 8 8 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 13 13 13 36 36 36 3 3 12 12 36 36 11 11 37 37 38 38 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 2 2 13 13 13 13 42 42 2 2 15 15 15 15 43 43 16 16 44 44 1 1 17 17 18 18 46 46 19 19 47 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 16 16 18 18 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 13 20 15 23 7 9 26 7 9 26 8 10 27 8 10 27 12 13 36 12 13 36 5 32 33 5 32 33 6 34 35 6 34 35 39 40 41 39 40 41 8 28 29 8 28 29 8 28 29 4 32 33 4 32 33 4 32 33 7 30 31 7 30 31 7 30 31 4 34 35 4 34 35 4 34 35 6 30 31 6 30 31 6 30 31 15 37 38 15 37 38 15 37 38 16 17 16 17 16 17 18 19 18 19 18 19 2 20 2 20 21 42 21 42 2 23 2 23 24 43 24 43 22 44 22 44 1 22 1 22 25 46 25 46 25 47 25 47 21 45 21 45 20 45 20 45 24 48 24 48 23 48 23 -36.9493 148.0199 11.0401 -170.4379 50.8162 -67.2652 170.2637 -176.6184 65.3002 -57.1709 -51.1502 66.9383 -170.9052 176.655 -65.2565 56.9001 59.8779 -175.9996 -57.6419 -175.7973 -51.6748 66.6829 -48.6978 -168.8059 73.5932 -178.8341 61.0578 -56.543 48.3457 -73.9678 168.4722 178.5054 56.1919 -61.3681 65.102 -55.605 -174.2793 -65.1744 174.1187 55.4443 -29.9869 -150.5538 88.9621 87.9403 -32.6266 -153.1107 -148.315 91.1181 -29.3659 60.3898 179.8576 -63.2666 -51.3049 68.163 -174.9613 -176.5248 -57.0569 59.8188 30.853 -87.9792 151.4292 -87.2617 153.906 33.3145 148.9278 30.0955 -90.4961 -59.6801 64.0989 -179.1042 52.0016 175.7806 -67.4226 177.6352 -58.5858 58.2111 -0.5191 117.4267 -120.7296 119.6397 -122.4144 -0.5708 -118.5019 -0.556 121.2876 34.8854 -86.6796 159.5441 -89.4967 148.9384 35.162 156.9054 35.3404 -78.4359 -62.7 120.1189 61.3529 -115.8283 174.7293 -2.4519 44.6806 -136.9026 166.6271 -14.956 -78.4433 99.9736 7.1871 -178.0982 -175.6396 -0.9248 178.6418 -1.5987 1.3097 -178.9309 -2.974 178.6332 178.6115 0.2186 -178.4536 1.3749 0.1052 179.9337 175.1756 -5.6014 -0.2137 179.0093 179.6082 -0.5621 -0.1494 179.6803 -178.957 1.3668 -0.2891 -179.9653 -0.3606 179.7579 179.8132 -0.0682 0.9687 179.9302 -178.2559 0.7056 179.2441 0.2856 -0.5852 -179.5436 0.0294 -179.8264 179.7048 -0.1509 0.2866 -179.8592 -179.8323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.7560999999997 AuxInfo=1/0/N:14,24,25,19,23,22,7,8,20,12,17,9,10,15,21,5,6,13,11,18,16,1,4,3,2/E:(7,8)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.3,15.3,18.3,20.3,21.3/rA:48ClSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s2s13;s13;s2s15;s15;s16;s1s17;s20s21;s18;s19;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.229352 0.000000 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2.882682 3.231801 2.208314 2.225677 1.102968 3.604457 2.646637 4.647128 5.788022 5.191134 4.062407 5.905494 5.594627 5.879699 5.815177 6.667530 6.553027 6.783054 7.101235 6.497446 7.281838 7.199279 4.225385 2.791183 2.386182 2.972451 1.794833 0.000000 8.576898 6.694209 3.468938 2.114044 2.190227 3.815577 2.873985 3.857927 1.107390 3.410376 4.139237 4.594446 5.536406 2.714531 5.096380 6.532010 6.151565 5.957120 5.234769 7.836268 7.511517 8.279759 6.786707 6.166996 6.887132 2.506126 4.897416 2.561195 3.682342 4.850198 4.086703 0.000000 7.018511 5.954881 2.800057 2.169134 2.202072 3.384642 3.535268 4.121110 1.123737 2.886884 2.848286 3.404671 4.210885 2.738891 4.369370 5.405144 4.639948 5.361739 4.792246 6.644218 6.031547 6.926903 6.467820 6.006191 6.751723 2.531623 4.283591 3.734646 4.340024 5.054426 4.566417 1.791131 0.000000 5.008758 5.494126 2.808650 2.170310 3.392466 2.200206 4.117571 3.533504 2.890728 1.122607 2.872812 4.342942 3.236073 2.737253 5.391192 4.417752 3.126141 5.828804 6.400428 5.253934 4.224000 5.188529 7.092804 7.572996 7.875565 4.301153 2.518875 4.548416 5.059496 4.338654 3.734925 3.900775 2.858941 0.000000 6.168411 6.078762 3.470519 2.113668 3.810926 2.190439 3.839480 2.867199 3.408654 1.107268 4.157348 5.631268 4.464331 2.715619 6.365519 5.323379 4.531765 6.560872 7.329986 6.084910 5.399648 6.128407 7.639570 8.315310 8.451266 4.896030 2.510828 4.050611 4.838156 3.684461 2.553621 4.196826 3.897778 1.789880 0.000000 5.068940 4.458258 2.169318 3.350560 2.867632 2.942591 4.225137 4.259873 2.851842 2.940918 1.119485 2.149574 2.121532 4.141078 3.498337 3.453848 2.499611 4.292127 4.466266 4.576778 3.903691 4.775773 5.650762 5.786599 6.286151 3.209248 3.319355 4.908613 4.844022 4.881794 4.961373 3.855917 2.248763 2.384458 3.969382 0.000000 6.869137 4.532966 2.961290 4.669226 3.039331 4.357256 4.501472 5.178730 3.479533 4.750781 2.179789 1.106373 3.426807 5.552404 2.133107 4.245525 4.265076 3.466271 2.525978 5.533227 5.540199 6.100871 4.589727 3.931570 4.782527 2.519397 4.896444 5.179090 4.711860 5.655884 6.072157 4.064332 2.881686 4.518951 5.852390 2.295208 0.000000 5.809386 3.701782 3.407142 5.663248 4.150319 4.686204 5.454711 5.736461 4.773171 5.283928 2.168838 1.107839 2.576701 6.595085 2.171425 3.124133 3.376966 3.070117 3.107985 4.202342 4.388190 4.757951 4.345395 4.375619 4.878440 3.851958 4.832298 6.328860 5.584704 5.985495 6.702160 5.566393 4.193920 4.855407 6.300832 2.570274 1.767421 0.000000 6.932687 7.727465 4.543385 2.173637 4.234596 4.234136 5.013012 5.019678 2.821645 2.822149 4.649086 5.683770 5.505678 1.121019 6.792139 6.808549 5.345844 7.593244 7.385436 7.758467 6.512246 7.644598 8.768579 8.589293 9.221066 4.943799 4.936467 4.902394 6.066690 6.072832 4.922668 3.198755 2.629996 2.629285 3.202125 3.803869 5.324916 6.276266 0.000000 8.546696 8.281339 4.937796 2.118305 4.136273 4.613450 4.531211 4.840120 2.687725 3.413924 5.468435 6.353249 6.550773 1.105388 7.167386 7.718993 6.696868 7.944615 7.532521 8.809261 7.923438 8.913175 8.922019 8.558861 9.206912 4.797971 5.528956 4.038522 5.563020 5.942369 4.560389 2.466908 3.026317 3.775419 3.686693 4.851346 5.898802 7.155982 1.799916 0.000000 7.606523 8.075483 4.937330 2.117914 4.609989 4.137593 4.827454 4.538219 3.413115 2.685934 5.472317 6.697564 6.189947 1.105274 7.586367 7.310907 6.118618 8.143908 8.242789 8.196288 7.149724 8.135947 9.210731 9.300801 9.746096 5.527798 4.798550 4.530215 5.929336 5.575085 4.058589 3.687015 3.775402 3.019718 2.466294 4.887648 6.506035 7.408688 1.799191 1.789160 0.000000 2.914373 5.078870 3.759177 4.621763 4.826421 3.892691 5.924796 5.441786 4.699326 3.669939 2.700017 3.791520 2.174155 5.094633 5.118797 3.429802 1.094956 5.576616 6.292919 3.899944 2.171143 3.440303 6.992237 7.576507 7.878110 5.331974 3.681084 6.634172 6.587927 5.919024 5.978283 5.748932 4.130162 2.674903 4.299514 2.195788 4.201635 3.638548 4.538746 6.039341 5.498181 0.000000 8.883653 5.106057 4.276695 6.113104 3.940373 5.752107 5.022971 6.085626 4.731533 6.417174 4.009560 2.656204 5.164394 7.101132 2.166222 5.540619 6.240625 3.415891 1.097575 6.846251 7.411829 7.700920 3.887893 2.168879 3.426401 2.929855 6.357504 5.618090 4.787715 6.373267 7.041378 4.931053 4.448964 6.444361 7.492820 4.413790 2.204976 3.207535 7.070640 7.210161 8.095250 6.339304 0.000000 4.964688 2.777056 5.216144 7.707099 6.664071 5.422287 7.066360 6.303074 7.631719 6.503972 4.771617 5.205091 3.448377 8.833306 5.257032 2.177714 3.900011 4.431385 6.599980 1.095158 3.409088 2.167423 5.257190 7.190199 6.603647 6.949888 4.584264 8.136028 7.049408 5.849202 7.117756 8.655204 7.565863 6.238926 6.921272 5.561573 6.294908 4.923957 8.768780 9.735140 9.123045 4.994837 7.353306 0.000000 2.939942 4.898013 6.218951 8.063669 7.703177 6.149254 8.300729 7.370457 8.246962 6.718503 5.482592 6.217521 3.956917 8.863529 6.815080 3.457979 3.445762 6.381904 8.201497 2.182576 2.182104 1.093441 7.458770 9.069339 8.736418 8.154553 5.228266 9.268228 8.579622 7.178014 7.984095 9.346848 7.991425 6.126976 6.973991 5.841592 7.160075 5.749920 8.574285 9.886235 9.010399 4.344637 8.722323 2.505611 0.000000 9.120139 2.713988 4.969406 7.757791 5.520192 5.849044 5.503904 5.719894 7.042710 7.322464 5.297320 4.795487 5.385274 9.187435 3.453446 4.497402 6.751834 2.179400 3.886699 5.308147 7.297586 6.697931 1.096389 3.429150 2.169676 5.184969 5.805591 6.476096 4.724579 5.089504 6.751944 7.592675 7.313519 7.628820 8.025665 6.392535 5.574641 5.170480 9.481288 9.634930 9.783049 7.532810 4.984269 5.058573 7.432714 0.000000 10.836989 5.752263 5.819088 7.848348 5.421258 7.185198 5.926981 7.075145 6.532370 8.151032 5.933256 4.689447 6.896482 8.993285 3.471855 6.837016 8.165434 3.930098 2.177212 8.059943 9.197253 9.176741 3.433878 1.095056 2.184607 4.403664 7.730520 6.480407 5.241708 7.063127 8.045408 6.572811 6.562298 8.399481 9.134064 6.593482 4.579832 5.205541 9.171378 9.017081 9.922001 8.468184 2.498606 8.269173 10.125303 4.341042 0.000000 10.932470 4.852498 6.085836 8.547673 6.074533 7.217721 6.132287 6.910484 7.509764 8.522743 6.420889 5.481878 6.977284 9.899652 3.962675 6.432251 8.365158 3.450528 3.433499 7.444171 9.146830 8.764465 2.170503 2.186854 1.095265 5.350063 7.499915 6.867193 5.204593 6.504573 7.910195 7.748091 7.751826 8.882815 9.353753 7.366408 5.852579 5.951927 10.210351 10.095319 10.659156 8.946490 4.341584 7.339581 9.585353 2.492499 2.531822 0.000000 0.2301090 0.1689001 0.1153865 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= 296 297 298 298 298 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 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= 20910 NPrTT= 103877 LenC2= 18344 LenP2D= 56825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1779.75060965103 -1779.86555276146 -0.114943110429 -1780.15712870685 -0.291575945394 -1780.15560018610 0.001528520756 -1780.17540603012 -0.019805844020 -1780.17615941979 -0.000753389671 -1780.17621694378 -0.000057523995 -1780.17622544349 -0.000008499707 -1780.17651792239 -0.000292478901 -1780.17652711729 -0.000009194896 -1780.17652153066 0.000005586626 -1780.17652867478 -0.000007144123 -1780.17652883317 -0.000000158390 -1780.17652883433 -0.000000001158 -1780.17652883452 -0.000000000191 -1780.17652883448 0.000000000045 -1780.17652883 16 1.773985888704e+03 -9.374568959380e+03 3.223842634358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11724511e-01 5.37428374e-01 4.64656102e-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 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027815741 -0.034271331 0.015130189 -0.016314953 -0.005661876 -0.035580255 0.004161831 -0.001442359 0.005674729 -0.006074103 -0.011476771 0.013522341 -0.001499451 0.002417258 -0.000699683 -0.000589278 -0.000456464 -0.002565061 -0.002145490 0.006354395 0.001927947 0.001434221 -0.003962304 -0.005354574 0.004401219 0.008226994 -0.007092592 0.005568565 0.005385739 -0.008321728 0.005711368 -0.000579303 -0.003817615 -0.000425815 -0.002791138 0.015140541 0.016446525 0.004994937 0.011171646 0.004604375 0.013476107 -0.016478402 0.004069945 0.006222196 0.012924649 0.003087634 -0.007866632 0.004374862 -0.003148949 0.003600403 -0.000403489 -0.004666494 0.009283020 0.002819556 0.001793712 -0.001512479 0.000232633 -0.002445836 -0.006763230 -0.003797188 -0.013782935 0.013702120 -0.007661734 -0.001202074 -0.004926557 -0.003324015 -0.005118520 0.003920539 -0.005153140 -0.006191443 0.011557567 0.003359712 -0.005358895 0.005929666 -0.003543207 0.004139289 -0.001678648 -0.001228115 0.002145745 0.003483928 0.002914727 0.001142924 0.001193628 0.001623588 -0.002066785 -0.000264968 0.000676782 -0.001491459 -0.001287625 -0.000105541 0.001997200 -0.001115961 0.000086426 -0.002930965 -0.001742149 0.001008351 0.000448546 -0.004465980 0.004763476 -0.000515819 -0.002068452 0.005282120 -0.002810265 -0.001570636 0.001033822 -0.005223031 -0.003563034 -0.005073247 -0.002923178 0.001815700 -0.003053171 0.004551497 0.000500261 -0.001347981 -0.006310846 -0.007105146 0.006396101 -0.000068222 0.002023410 0.001998224 0.001385794 -0.002025277 -0.000925231 0.001750066 0.001412350 0.002115544 0.002774961 0.000132197 0.004783755 -0.001104219 0.001201303 -0.000168743 -0.000236229 -0.002728120 -0.000535911 0.000028813 -0.002188250 -0.001867155 -0.001695315 0.004199703 0.002031374 -0.003119402 0.002481269 -0.002895317 0.035580255 0.007243140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1780.19410799669 -1780.19437845198 -0.000270455294 -1780.19437421341 0.000004238573 -1780.19437947829 -0.000005264880 -1780.19504639378 -0.000666915485 -1780.19505469096 -0.000008297186 -1780.19505080603 0.000003884928 -1780.19505548116 -0.000004675128 -1780.19505558196 -0.000000100796 -1780.19505558434 -0.000000002381 -1780.19505558465 -0.000000000314 -1780.19505558474 -0.000000000085 -1780.19505558471 0.000000000029 -1780.19505558 13 1.773026587812e+03 -9.286599148073e+03 3.180433847002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97462 1.01027 1.08771 0.92853 1.79654 1.79118 1.79984 0.22807 0.22822 0.22784 0.84119 0.77586 0.88296 0.85833 0.74354 0.92142 0.74105 1.22733 0.97843 1.00600 1.08239 0.86332 1.80426 1.79358 1.79752 0.20983 0.21107 0.21120 0.77650 0.64497 0.68575 0.74618 0.43039 0.64156 1.15943 0.83077 0.82654 0.80974 1.09560 0.89620 1.01284 0.27586 0.05936 0.17957 1.15935 0.83096 0.82891 0.72780 0.91057 1.02801 1.08351 0.04691 0.18605 0.24547 1.17438 0.81394 0.73035 0.59886 0.89425 0.79610 0.89308 0.11678 0.04733 0.05235 1.17438 0.81397 0.73134 0.59365 0.80918 0.92869 0.84442 0.03270 0.13765 0.05890 1.17431 0.81417 0.72550 0.63764 0.92347 0.88780 0.84102 0.18362 0.16498 0.08986 1.17431 0.81417 0.72562 0.63599 0.92897 0.83337 0.89054 0.18753 0.07184 0.18034 1.17434 0.81415 0.72969 0.63195 0.83479 0.91206 0.87944 0.07833 0.22336 0.16140 1.17434 0.81414 0.72993 0.63308 0.90795 0.81823 0.90038 0.16293 0.11434 0.17349 1.17433 0.81393 0.72373 0.65422 0.89373 0.84504 0.86172 0.13156 0.01317 0.09847 1.17426 0.81405 0.71953 0.70126 0.86177 0.92298 0.89205 0.10929 0.22261 0.19527 1.17438 0.81378 0.75423 0.39043 0.83290 0.90889 0.84245 -0.14572 -0.12504 -0.09844 1.17429 0.81432 0.73576 0.68219 0.84020 0.94187 0.89515 0.12163 0.22020 0.18402 1.17438 0.81392 0.75447 0.37156 0.83254 0.87181 0.87714 0.06523 -0.10674 -0.29011 1.17439 0.81377 0.73462 0.73798 0.84413 0.87879 0.85508 0.17067 0.07230 0.09395 1.17436 0.81395 0.75062 0.54475 0.86647 0.90046 0.85958 0.25341 0.02368 0.24439 1.17444 0.81378 0.73914 0.74651 0.85272 0.82147 0.88876 0.15777 0.11371 0.00090 1.17440 0.81403 0.75323 0.54644 0.84155 0.86977 0.90069 0.18905 0.11520 0.22956 1.17438 0.81403 0.75304 0.53983 0.86578 0.89654 0.85085 0.18390 -0.05204 0.22664 1.17448 0.81394 0.74639 0.66461 0.83717 0.83776 0.86272 0.08915 -0.01957 0.10833 1.17438 0.81408 0.75258 0.54119 0.83836 0.94516 0.83474 0.07973 0.15196 0.11108 1.17436 0.81406 0.75110 0.54325 0.83224 0.87436 0.91168 0.14105 0.04779 0.19466 1.17439 0.81415 0.75306 0.52390 0.83515 0.88744 0.88896 0.14617 0.17905 0.04621 1.17441 0.81415 0.75450 0.53755 0.84087 0.87357 0.89156 0.19858 0.10454 0.05391 0.52040 0.23299 0.51862 0.23680 0.51400 0.28231 0.51575 0.25692 0.51590 0.25460 0.51411 0.28546 0.51491 0.25884 0.51281 0.30759 0.51385 0.29619 0.51493 0.25875 0.51775 0.28057 0.51584 0.26292 0.50916 0.24245 0.50869 0.30716 0.51301 0.26521 0.51292 0.26348 0.51192 0.22595 0.51688 0.25416 0.51279 0.23103 0.51100 0.22953 0.51461 0.24057 0.51587 0.25445 0.51561 0.25334 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 Cl S N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.063945 0.148659 -0.145906 -0.047541 -0.117418 -0.124893 -0.442385 -0.442679 -0.439505 -0.428808 -0.209904 -0.613076 0.652135 -0.609633 0.635801 -0.375689 -0.431664 -0.309203 -0.433921 -0.252945 -0.114980 -0.243252 -0.284557 -0.248482 -0.243644 0.246609 0.244579 0.203685 0.227337 0.229504 0.200430 0.226250 0.179607 0.189960 0.226324 0.201682 0.221239 0.248396 0.184152 0.221782 0.223600 0.262138 0.228959 0.256178 0.259468 0.244816 0.229682 0.231059 0.00000 8.42637007e-02 6.97233622e-01 4.36800670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2142 1.7722 1.1102 2.1022 -158.9531 -164.1666 -157.5546 0.1484 4.8599 8.8673 1.2716 -3.9419 2.6702 0.1484 4.8599 8.8673 -22.1277 171.9625 -1.1130 -68.6327 67.3661 -12.1132 -18.9745 49.1156 -23.6053 3.0874 -5205.5134 -6494.9282 -1377.0658 235.3247 -160.5926 440.0670 305.9285 -262.0754 95.7937 -1876.7410 -1070.4636 -1275.2854 35.0452 -57.0662 104.6868 0 -1780.1950556 3.705E-9 2.902E-5 0.9454318,-2.9306795,1.9852478,0.1103299,3.6131811,6.5926361 C01 [X(C21H23Cl1N2S1)] 0.0842637 0.6972336 0.4368007 @ 0.000011811 -0.000011530 0.000000867 -0.000004909 0.000024271 -0.000027372 -0.000106628 -0.000003050 -0.000103407 0.000035119 0.000012958 0.000008188 0.000051646 0.000073213 0.000069257 0.000091192 -0.000039499 -0.000036044 -0.000015942 0.000010630 0.000019480 -0.000012171 -0.000010988 0.000018779 -0.000040758 0.000025381 -0.000013240 -0.000034450 -0.000025600 0.000002555 -0.000049130 -0.000077943 0.000105983 0.000055359 0.000001678 -0.000056896 -0.000038818 0.000064162 -0.000046331 0.000005932 -0.000001459 0.000011203 0.000017590 -0.000003183 -0.000000466 0.000073850 -0.000057404 0.000062265 0.000020852 -0.000031474 -0.000001586 -0.000036244 0.000051971 0.000014927 0.000007743 -0.000010098 0.000005722 -0.000023900 0.000036454 -0.000030992 -0.000019835 0.000034576 -0.000021945 0.000019452 -0.000025151 -0.000004712 0.000024233 -0.000051209 -0.000007576 -0.000015948 -0.000001068 -0.000017201 -0.000003723 0.000023057 0.000023352 -0.000007401 0.000004989 -0.000008482 -0.000006875 -0.000003998 0.000002796 -0.000003420 -0.000004693 0.000013385 -0.000001776 0.000002934 0.000010824 0.000007559 0.000013338 -0.000001111 -0.000006381 -0.000000355 0.000009571 0.000003691 -0.000002858 0.000015733 0.000007920 0.000002683 -0.000000340 0.000009472 0.000007296 0.000000721 -0.000005167 -0.000002388 -0.000001983 -0.000005416 0.000001956 -0.000007570 -0.000000328 -0.000008221 0.000002687 -0.000006120 -0.000010338 -0.000003042 -0.000000795 -0.000002366 -0.000000134 0.000001574 -0.000003938 0.000007434 0.000001558 -0.000000149 0.000007344 0.000000150 -0.000008785 -0.000005464 -0.000006342 0.000000852 0.000001167 0.000005826 -0.000003102 -0.000010228 -0.000001897 0.000008883 -0.000016527 -0.000001784 0.000008239 0.000000034 0.000004658 -0.000002463 0.000007191 -0.000001029 -0.000006212 0.000001188 347.7560999999997 AuxInfo=1/0/N:14,24,25,19,23,22,7,8,20,12,17,9,10,15,21,5,6,13,11,18,16,1,4,3,2/E:(7,8)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.3,15.3,18.3,20.3,21.3/rA:48ClSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s2s13;s13;s2s15;s15;s16;s1s17;s20s21;s18;s19;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000216665 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H23ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.7560999999997 0 1 AuxInfo=1/0/N:14,24,25,19,23,22,7,8,20,12,17,9,10,15,21,5,6,13,11,18,16,1,4,3,2/E:(7,8)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.3,15.3,18.3,20.3,21.3/rA:48ClSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s2s13;s13;s2s15;s15;s16;s1s17;s20s21;s18;s19;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22325.inp" -scrdir="/scratch/" chk=000216665-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 000216665 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 35 32 14 14 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 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000435 0.000117 0.054736 0.017929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.847391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2552.9436315703 312 716 312 98 98 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 0 347.7560999999997 AuxInfo=1/0/N:14,24,25,19,23,22,7,8,20,12,17,9,10,15,21,5,6,13,11,18,16,1,4,3,2/E:(7,8)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.3,15.3,18.3,20.3,21.3/rA:48ClSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s2s13;s13;s2s15;s15;s16;s1s17;s20s21;s18;s19;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452008 0.000000 6.261622 3.353987 0.000000 7.165479 6.245249 2.961279 0.000000 7.533027 4.534510 1.498585 2.493505 0.000000 6.081113 4.022956 1.497651 2.496592 2.321629 0.000000 8.407149 4.838042 2.356727 2.906628 1.554560 2.459379 0.000000 7.572049 4.514817 2.354020 2.915850 2.460740 1.554206 1.566077 0.000000 7.507770 5.832658 2.516857 1.482829 1.554382 2.858192 2.566052 3.239585 0.000000 5.947692 5.421437 2.519643 1.483998 2.858056 1.554661 3.229895 2.565568 2.477736 0.000000 5.306799 3.367247 1.476254 3.700111 2.556614 2.563930 3.770416 3.771628 3.136618 3.150402 0.000000 6.266744 3.479170 2.505187 4.814207 3.081530 3.911651 4.391041 4.812998 3.833002 4.576925 1.565662 0.000000 4.125368 2.910703 2.482087 4.685366 3.879724 3.010147 4.804419 4.360339 4.472978 3.697812 1.527603 2.548934 0.000000 7.507659 7.589727 4.315537 1.470805 3.828043 3.829923 4.298559 4.307662 2.463449 2.463762 4.776245 5.855125 5.696720 0.000000 7.401805 2.949965 2.911006 5.543522 3.307804 4.352887 4.246616 4.835588 4.493995 5.365651 2.640226 1.523309 3.427926 6.763701 0.000000 4.634212 1.831342 3.151672 5.730957 4.598674 3.628421 5.236780 4.689080 5.511187 4.681406 2.598066 3.183613 1.420097 6.879377 3.494400 0.000000 2.793191 4.185860 3.556892 5.030780 4.853369 3.728527 5.826144 5.236025 5.063703 3.925880 2.525781 3.589442 1.417799 5.742656 4.714114 2.436737 0.000000 7.501959 1.841694 3.216564 6.109843 3.900002 4.400287 4.413003 4.712524 5.291003 5.698207 3.232856 2.621507 3.538607 7.454246 1.419873 3.052341 4.927535 0.000000 8.696986 4.207263 3.930893 6.176638 3.816332 5.393619 4.699981 5.642304 4.912296 6.299268 3.803930 2.512663 4.789927 7.326039 1.423495 4.914233 6.014524 2.426021 0.000000 4.102440 2.721454 4.475443 6.832388 5.955241 4.680445 6.504818 5.753647 6.781658 5.621055 3.887415 4.483258 2.460236 7.888110 4.808084 1.419088 2.805053 4.233358 6.206184 0.000000 1.825292 4.628086 4.755713 6.248368 6.139985 4.745596 6.971207 6.191272 6.413420 5.001991 3.830596 4.770557 2.452953 6.914864 5.741659 2.809015 1.405001 5.717762 7.094832 2.415385 0.000000 2.797763 4.070616 5.153095 7.069572 6.630554 5.169762 7.286847 6.435859 7.183994 5.770711 4.389360 5.161873 2.863478 7.916928 5.807917 2.465611 2.452977 5.459437 7.203710 1.410155 1.406348 0.000000 8.834860 2.690799 4.363824 7.136037 4.788645 5.452116 4.991837 5.423689 6.274145 6.830063 4.603366 3.905006 4.925948 8.526233 2.466423 4.278412 6.317821 1.421128 2.790320 5.298473 7.030164 6.620900 0.000000 9.869951 4.658560 4.924370 7.198193 4.731015 6.290738 5.261162 6.261420 5.963204 7.344651 5.026989 3.839277 5.895443 8.416459 2.486747 5.765724 7.200497 2.835145 1.408894 6.984256 8.192123 8.124299 2.435994 0.000000 9.929340 4.047304 5.101815 7.630444 5.155542 6.312183 5.391359 6.158516 6.574773 7.577216 5.351659 4.386728 5.948993 8.966958 2.867518 5.500288 7.328098 2.462559 2.432891 6.592414 8.161314 7.866832 1.407605 1.413229 0.000000 8.086440 4.615205 2.154966 3.444752 1.103217 3.317401 2.223781 3.397168 2.190550 3.905456 2.835491 2.751427 4.257741 4.642238 2.723884 4.886558 5.332188 3.549919 2.890605 6.298202 6.635433 7.070901 4.312672 3.800296 4.426970 0.000000 5.420138 3.653305 2.149843 3.446120 3.316012 1.103049 3.401621 2.228799 3.900919 2.188303 2.838215 4.248354 2.681779 4.641082 4.682093 3.056870 3.289606 4.486787 5.890651 3.873211 4.047091 4.315849 5.563285 6.756331 6.610398 4.214146 0.000000 9.174584 5.940871 3.297733 2.859107 2.207782 3.222675 1.103056 2.225636 2.642502 3.580433 4.640138 5.247411 5.753026 4.038132 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10.659155 8.946490 4.341583 7.339581 9.585352 2.492499 2.531823 0.000000 C21H23ClN2S 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 0 347.7560999999997 AuxInfo=1/0/N:14,24,25,19,23,22,7,8,20,12,17,9,10,15,21,5,6,13,11,18,16,1,4,3,2/E:(7,8)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,14.3,15.3,18.3,20.3,21.3/rA:48ClSNNCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s3;s11;s11;s4;s12;s2s13;s13;s2s15;s15;s16;s1s17;s20s21;s18;s19;s23s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s14;s14;s17;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2301090 0.1689001 0.1153865 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= 20910 NPrTT= 103877 LenC2= 18344 LenP2D= 56825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.64D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 296 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1779.79154517849 -1779.88650651282 -0.094961334327 -1780.17322273898 -0.286716226159 -1780.17458016819 -0.001357429218 -1780.19348364446 -0.018903476267 -1780.19458165573 -0.001098011269 -1780.19464481870 -0.000063162972 -1780.19465596538 -0.000011146675 -1780.19508689578 -0.000430930400 -1780.19509714917 -0.000010253388 -1780.19509069544 0.000006453723 -1780.19509849044 -0.000007795001 -1780.19509869895 -0.000000208505 -1780.19509869988 -0.000000000933 -1780.19509869998 -0.000000000094 -1780.19509869995 0.000000000025 -1780.19509870 16 1.773026181081e+03 -9.286598137988e+03 3.180433226636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.88D+02 1.17D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 6.21D+01 1.38D+00. 144 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 7.37D-01 1.33D-01. 144 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 7.18D-04 3.26D-03. 94 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.20D-07 2.79D-05. 7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.56D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 5.45D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.438 -11.529 230.723 -4.164 -31.967 199.834 644.327 -22.222 377.690 -1.945 -106.230 405.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10726.700S 2017-11-22T04:53:32.000+01:00 -100.70497 -88.09807 -13.98680 -13.98480 -9.97041 -9.95018 -9.94408 -9.94311 -9.93282 -9.92646 -9.92492 -9.92456 -9.92353 -9.92153 -9.92006 -9.91618 -9.91403 -9.91009 -9.91005 -9.90980 -9.90887 -9.90765 -9.90594 -9.88053 -9.88002 -9.18398 -7.69955 -7.00972 -6.99602 -6.99570 -5.72325 -5.71704 -5.70891 -0.86698 -0.82554 -0.81422 -0.79058 -0.77302 -0.73711 -0.72223 -0.70233 -0.68993 -0.68648 -0.67993 -0.64937 -0.63666 -0.61984 -0.59532 -0.58732 -0.56387 -0.55519 -0.54657 -0.52767 -0.52304 -0.50624 -0.48191 -0.46080 -0.45352 -0.44699 -0.43930 -0.42613 -0.42145 -0.41785 -0.40816 -0.40578 -0.39808 -0.39275 -0.38442 -0.38217 -0.37253 -0.36882 -0.36497 -0.35927 -0.35314 -0.35019 -0.34945 -0.33977 -0.32972 -0.32477 -0.32177 -0.31491 -0.31183 -0.30975 -0.30242 -0.30025 -0.28913 -0.28551 -0.28059 -0.27907 -0.26978 -0.26437 -0.26095 -0.24104 -0.22968 -0.22215 -0.18283 -0.16840 -0.15236 -0.05715 -0.05563 -0.04051 -0.03418 -0.01810 0.01683 0.02054 0.05806 0.07393 0.07847 0.08521 0.09023 0.09411 0.10670 0.10987 0.11115 0.11802 0.12093 0.12179 0.12852 0.12994 0.13449 0.13704 0.13962 0.14597 0.14716 0.15000 0.15391 0.15510 0.15821 0.16719 0.16998 0.17258 0.17792 0.18696 0.19099 0.19550 0.20242 0.20537 0.20949 0.21589 0.21837 0.22780 0.23383 0.24000 0.24373 0.24807 0.25348 0.25566 0.26342 0.26691 0.27262 0.27290 0.28292 0.28461 0.29164 0.29584 0.29827 0.30285 0.30866 0.32035 0.32486 0.32819 0.33509 0.33809 0.34079 0.34945 0.34977 0.35480 0.35781 0.36122 0.36552 0.36866 0.37579 0.37875 0.38243 0.38546 0.38857 0.38976 0.39584 0.39734 0.41210 0.41505 0.41743 0.42747 0.43145 0.43625 0.43935 0.44082 0.45211 0.46251 0.46458 0.47150 0.47973 0.48206 0.48732 0.49861 0.50181 0.52077 0.52481 0.52726 0.53857 0.54542 0.55860 0.55878 0.56819 0.57886 0.58861 0.60086 0.61141 0.61907 0.62207 0.63312 0.63993 0.64701 0.66650 0.68516 0.68905 0.69144 0.71473 0.72652 0.73371 0.75035 0.76390 0.77380 0.79191 0.79767 0.83053 0.84561 0.85021 0.85756 0.87846 0.89883 0.90074 0.90921 0.91520 0.92952 0.94083 0.94390 0.94901 0.95015 0.97966 0.98743 0.98888 1.01834 1.02616 1.03940 1.04216 1.04890 1.05241 1.07077 1.07189 1.08608 1.09663 1.11530 1.12170 1.13215 1.14139 1.14975 1.16723 1.17535 1.18775 1.21227 1.21525 1.22720 1.23213 1.24529 1.25561 1.28777 1.29362 1.31867 1.34095 1.34340 1.39388 1.41591 1.45574 1.48137 1.50148 1.59130 1.60093 1.63762 5.14272 5.19233 5.33601 5.87441 5.90592 5.90970 7.58931 8.81926 22.29872 22.34338 22.48958 22.52297 22.54862 22.56545 22.57267 22.58428 22.59025 22.62360 22.64359 22.66642 22.67272 22.68115 22.68884 22.69474 22.70230 22.71265 22.71973 22.78521 22.78887 31.53997 31.57529 191.86899 217.72231 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 Cl S N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.063981 0.148581 -0.145933 -0.047370 -0.117247 -0.125034 -0.442598 -0.442550 -0.439916 -0.428973 -0.209153 -0.613271 0.652169 -0.609609 0.636125 -0.375995 -0.431699 -0.309484 -0.433952 -0.252833 -0.114898 -0.243336 -0.284541 -0.248434 -0.243677 0.246640 0.244611 0.203710 0.227373 0.229486 0.200429 0.226324 0.179652 0.190027 0.226352 0.201576 0.221246 0.248387 0.184143 0.221792 0.223582 0.262139 0.228951 0.256151 0.259506 0.244787 0.229674 0.231075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S N N C C C C C C C C C C C C C C C C C C C C C -0.063981 0.148581 -0.145933 -0.047370 0.129393 0.119576 -0.011515 -0.012635 -0.033941 -0.012593 -0.007577 -0.143638 0.652169 0.019908 0.636125 -0.375995 -0.169560 -0.309484 -0.205001 0.003317 -0.114898 0.016170 -0.039754 -0.018760 -0.012603 0.00000 5.57784589e-01 4.27893214e-01 -4.35552226e-01 3.59438010e+02 -1.15285586e+01 2.30723205e+02 -4.16438762e+00 -3.19674293e+01 1.99833646e+02 -10.4612 -8.8718 -0.0019 -0.0018 0.0001 4.5987 19.6200 24.0475 37.3328 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 18.9714 22.9154 37.3207 59.8316 74.5708 85.1681 110.5407 142.9499 143.8296 164.4996 174.9911 200.4040 216.2830 223.9063 234.2093 259.2709 277.5790 300.4442 310.0857 334.1516 345.0677 358.2571 374.4087 385.9747 432.1306 441.6410 447.7291 473.6242 490.9844 498.2762 505.9651 521.5193 575.7432 587.5597 614.1312 642.9666 652.2415 683.6165 707.6230 732.6250 742.8314 749.2413 756.5647 764.0623 791.2533 818.1920 823.5015 833.8091 842.0613 849.3223 869.5341 889.9815 911.0228 924.1558 938.3307 950.9865 957.7515 970.6010 979.7106 981.4164 995.5910 1025.8740 1026.4262 1031.4418 1041.0436 1060.6385 1067.7222 1080.7116 1090.5144 1103.8856 1113.1578 1122.4178 1127.3438 1137.7968 1150.1628 1171.0751 1174.2488 1178.2937 1183.1563 1198.1549 1207.3326 1219.0347 1233.1448 1238.1552 1251.1568 1251.7803 1259.9485 1270.7871 1290.9062 1297.4793 1307.5041 1312.8560 1328.5992 1336.1968 1339.9057 1358.8882 1364.4268 1367.8803 1379.8344 1400.7863 1419.9612 1430.3175 1445.2598 1453.5904 1459.2088 1459.9123 1465.8957 1467.8397 1477.2336 1480.2842 1483.3114 1567.8206 1579.4372 1586.1353 1599.9158 2807.9254 2818.1115 2832.8928 2849.5823 2981.5715 3004.8945 3008.8966 3011.3702 3014.9979 3027.0763 3029.8693 3046.4435 3054.5708 3070.6154 3074.6423 3098.2350 3112.3217 3125.4839 3142.7165 3142.7725 3144.6504 3164.4522 3174.8696 5.7743 4.7859 4.9733 4.6553 4.3995 5.9630 4.6150 1.8022 6.6676 3.5845 3.3794 3.7036 1.3234 4.6593 3.8138 4.9664 3.4634 3.5758 4.2594 2.2804 4.2988 2.5350 5.4870 3.1687 3.2369 5.1024 3.4880 3.2377 4.1870 4.8271 4.3266 4.1490 6.1635 3.6295 5.4763 3.8704 5.8130 5.5465 3.7671 4.1399 3.6889 2.3913 1.8406 4.8886 1.5155 1.3672 4.0605 2.5879 2.5281 2.4182 1.8660 1.5167 2.7881 1.7160 1.5550 1.3502 1.9987 2.5712 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