Gaussian 09 GINC-KIMIK2101 CBGUSER 000146836 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 394.3622999999997 0 1 AuxInfo=1/0/N:13,11,12,23,19,17,26,20,9,10,24,16,14,27,28,15,18,21,25,22,7,8,6,4,5,3,2,1/E:(2,3)(9,10)(24,25)/CRV:4.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:53SSOO1O1NNN2CCCCCCC3C3C3C3CCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s6;s9;s10;s11s12;s6;s14;s15;s15;s3s16;;s7s19;;s7s8s21;s17;s3s19;s1s21;s18s23;s2s21;s2s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s19;s20;s20;s23;s24;s24;s26;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26299.inp" -scrdir="/scratch/" chk=000146836.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146836 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 32 32 16 16 16 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 R56 1 1 1 1 2 2 3 3 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 19 20 20 21 21 21 23 23 24 24 25 26 27 28 4 5 8 25 27 28 18 24 9 10 14 20 22 51 22 11 29 30 12 31 32 13 33 34 13 35 36 37 38 15 39 40 16 17 18 41 23 42 26 20 24 43 44 45 46 22 25 27 26 47 48 49 28 50 52 53 1.4461 1.4462 1.6653 1.7045 1.7326 1.7285 1.3611 1.4268 1.4696 1.4697 1.4627 1.4436 1.3461 1.0164 1.3051 1.5295 1.0985 1.0951 1.5295 1.0968 1.098 1.5245 1.0976 1.0958 1.5244 1.0958 1.0975 1.0969 1.0955 1.5056 1.0979 1.0984 1.3878 1.3877 1.3948 1.086 1.3949 1.0862 1.3948 1.5241 1.5242 1.0966 1.0967 1.0962 1.0959 1.4383 1.3972 1.3688 1.3949 1.086 1.097 1.096 1.3611 1.0865 1.0807 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 4 4 4 5 5 8 27 18 9 9 10 20 20 22 1 6 6 6 11 11 29 6 6 6 12 12 31 9 9 9 13 13 33 10 10 10 13 13 35 11 11 11 12 12 37 6 6 6 15 15 39 14 14 16 15 15 18 15 15 23 3 3 16 20 20 20 24 24 43 7 7 7 19 19 45 22 22 25 7 7 8 17 17 26 3 3 3 19 19 48 1 1 21 18 18 23 2 2 21 2 2 25 1 1 1 1 1 1 2 3 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 8 25 8 25 25 28 24 10 14 14 22 51 51 22 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 15 39 40 39 40 40 16 17 17 18 41 41 23 42 42 16 26 26 24 43 44 43 44 44 19 45 46 45 46 46 25 27 27 8 21 21 26 47 47 19 48 49 48 49 49 21 28 28 23 50 50 21 52 52 25 53 53 122.4751 113.0135 105.0092 113.0053 105.0055 93.1174 92.7525 117.0671 111.1938 110.471 110.4754 123.0652 116.1424 120.7859 113.9223 111.1392 110.654 112.4245 109.2752 106.2593 106.8883 111.1583 109.7913 110.8858 108.0845 109.5329 107.269 111.3439 109.563 109.7396 109.5413 109.6168 106.9335 111.3192 109.7534 109.544 109.7183 109.4435 106.9613 110.4574 109.4909 110.0897 109.5021 110.109 107.1274 111.8697 110.0313 110.3853 107.1447 110.3752 106.8606 119.4989 119.4763 121.0248 119.4927 119.3222 121.1197 119.4824 121.2328 119.2848 120.0167 119.9846 119.9988 112.9227 109.8743 108.1781 108.9765 109.3063 107.4329 110.9392 111.8876 108.3858 110.2943 108.9031 106.2614 111.4475 136.4193 112.1332 130.6417 117.0247 112.3336 120.0045 120.014 119.9814 108.7627 112.5986 108.6384 108.7913 109.2807 108.7249 109.1792 135.034 115.7869 119.9968 120.3243 119.6788 110.4561 120.2861 129.2578 108.8714 121.4581 129.6705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 25 4 4 5 5 8 8 28 28 27 27 24 24 18 18 18 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 22 22 22 51 51 51 20 20 51 51 1 1 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 6 6 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 3 3 16 16 24 24 24 43 43 43 44 44 44 20 20 20 43 43 43 44 44 44 25 25 27 27 22 22 27 27 22 22 25 25 17 17 47 47 1 1 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 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 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 8 8 8 25 25 25 25 25 25 27 27 28 28 18 18 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 26 26 26 26 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 22 22 22 21 28 21 28 21 28 21 52 25 53 16 26 19 48 49 11 29 30 11 29 30 12 31 32 12 31 32 15 39 40 15 39 40 19 45 46 19 45 46 8 21 8 21 7 21 13 33 34 13 33 34 13 33 34 13 35 36 13 35 36 13 35 36 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 16 17 16 17 16 17 18 41 18 41 23 42 23 42 3 26 3 26 26 47 26 47 23 50 23 50 7 45 46 7 45 46 7 45 46 3 48 49 3 48 49 3 48 49 7 8 7 8 1 28 1 28 2 52 2 52 18 50 18 50 2 53 2 53 -107.7373 107.7634 0.0159 114.8165 -65.1843 -114.8382 65.161 -0.0155 179.9837 0.0046 -179.9489 0.0079 179.9654 -29.9827 149.9982 -148.892 -28.2355 92.2523 58.9465 -62.6532 177.9133 -178.0137 60.3866 -59.0469 -58.9637 -178.5036 63.1375 177.9989 58.4591 -59.8998 59.9979 178.9736 -63.3272 -176.5452 -57.5695 60.1297 -119.5273 4.1108 120.9532 61.4008 -174.9612 -58.1187 1.0243 -178.9904 -179.9455 0.0398 179.9746 -0.0112 -55.7981 65.5327 -177.3433 66.6033 -172.0659 -54.942 -178.3997 -57.0689 60.055 55.8071 177.4734 -65.3721 176.3594 -61.9742 55.1803 -67.0761 54.5902 171.7447 52.3213 -68.3429 174.1351 -69.0221 170.3136 52.7916 173.9381 53.2738 -64.2482 -52.3136 68.344 -174.116 -174.0003 -53.3428 64.1973 68.9243 -170.4182 -52.8781 45.0202 -134.9924 -75.6492 104.3382 168.351 -11.6616 179.978 2.8876 -0.0092 -177.0996 -179.9803 0.004 0.0069 179.9912 179.9941 0.0132 -2.9692 177.0499 -0.0087 -179.9348 -179.9933 0.0807 -179.996 -0.0905 -0.0151 179.8904 60.0829 -64.4631 179.2922 -61.807 173.647 57.4023 -178.8073 56.6467 -59.598 60.7433 -62.232 179.1952 -176.8629 60.1619 -58.411 -59.7241 177.3007 58.7278 -179.9888 -0.0009 -0.0028 179.9851 0.012 -179.9873 -179.9776 0.023 179.9983 -0.0535 -0.0157 179.9325 0.0129 -179.8933 179.9389 0.0328 179.982 0.029 -0.0188 -179.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 318 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 53 53 53 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= 25651 NPrTT= 127921 LenC2= 22029 LenP2D= 66156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.71D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00239 0.00459 0.00535 0.00590 0.00639 0.00789 0.00930 0.01033 0.01262 0.01634 0.01647 0.01817 0.01936 0.02019 0.02079 0.02129 0.02143 0.02157 0.02171 0.02205 0.02216 0.02238 0.02262 0.02290 0.02336 0.02443 0.02705 0.03045 0.03105 0.03736 0.04059 0.04384 0.04416 0.04515 0.04675 0.04858 0.05013 0.05097 0.05157 0.05539 0.05661 0.05793 0.05950 0.06151 0.06478 0.06617 0.06980 0.07949 0.08036 0.08100 0.08397 0.08609 0.08853 0.09108 0.09296 0.09419 0.09788 0.10213 0.10751 0.11178 0.11447 0.11999 0.12405 0.12506 0.12766 0.13451 0.14248 0.14653 0.14908 0.15502 0.15903 0.15980 0.15994 0.15999 0.16007 0.16034 0.16245 0.16403 0.18241 0.19377 0.21141 0.21970 0.22073 0.22892 0.23084 0.23288 0.23699 0.23858 0.24393 0.24561 0.24619 0.25136 0.25580 0.26572 0.27230 0.28201 0.28941 0.29085 0.29409 0.29852 0.30556 0.30891 0.31351 0.31864 0.32179 0.33398 0.33850 0.33894 0.33917 0.33931 0.33966 0.33984 0.34042 0.34061 0.34064 0.34098 0.34110 0.34173 0.34175 0.34182 0.34258 0.34344 0.34389 0.34611 0.35011 0.35238 0.35252 0.35330 0.35512 0.35919 0.35924 0.36699 0.37460 0.37748 0.39648 0.42031 0.42804 0.43032 0.43952 0.44924 0.46443 0.47241 0.47414 0.47849 0.49044 0.51734 0.56046 0.58203 0.61682 0.66531 0.96790 1.08535 RFO step: Lambda=-2.39933833D-08. 1 2 0.00086997 0.00000026 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A98 A99 A100 A101 A102 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 3.06113 3.05514 3.65136 3.59959 3.39785 3.42062 2.66332 2.77733 2.81450 2.80561 2.79796 2.79581 2.58850 1.92832 2.54927 2.91060 2.12179 2.08434 2.91468 2.09246 2.12350 2.91902 2.09345 2.08827 2.92261 2.09314 2.09366 2.09810 2.09242 2.88610 2.09753 2.11839 2.67611 2.67212 2.66957 2.06864 2.67517 2.07235 2.67600 2.92565 2.89620 2.09382 2.09101 2.08434 2.08935 2.82217 2.70867 2.61819 2.66065 2.07088 2.09383 2.09635 2.58465 2.06793 2.05810 2.05444 2.08122 1.91767 1.92687 1.94762 1.93520 1.59476 1.58476 2.05709 1.94457 1.95994 1.95169 2.16417 2.05869 2.06029 1.87089 1.93890 1.92491 1.90667 1.90563 1.91353 1.87302 1.93989 1.89275 1.93793 1.92221 1.89811 1.87183 1.93624 1.89548 1.89880 1.91405 1.94795 1.86942 1.93357 1.90899 1.89618 1.93489 1.90950 1.87950 1.92045 1.90849 1.93407 1.90720 1.92711 1.86555 1.98608 1.86999 1.95535 1.89514 1.89710 1.85456 2.09471 2.09977 2.08797 2.09107 2.04920 2.14273 2.09559 2.09132 2.09626 2.16449 2.01078 2.10790 1.97183 1.92381 1.89315 1.91255 1.88744 1.87194 1.98231 1.88177 1.87990 1.90645 1.91929 1.89182 1.98996 2.33550 1.95770 2.10818 2.08836 2.08664 2.10519 2.09355 2.08435 1.84257 1.91790 1.91764 1.94870 1.93605 1.90048 1.88254 2.36566 2.03495 2.07855 2.07919 2.12532 1.94223 2.06352 2.27742 1.90514 2.08789 2.29015 -1.95944 1.97511 0.00055 1.95141 -1.20118 -1.98594 1.14465 -0.00026 3.13034 -0.00122 3.13421 0.00173 -3.13858 -0.06684 3.08137 -3.04696 -0.94314 1.14759 1.02348 -1.09192 3.13663 -3.05486 1.11293 -0.94170 -1.02515 -3.14058 1.09025 3.04866 0.93323 -1.11912 1.22937 -2.95885 -0.93144 -2.85283 -0.75786 1.26955 -1.76370 0.35134 2.38952 1.36928 -2.79888 -0.76070 0.04352 -3.09330 -3.08945 0.05692 -3.13756 -0.00074 -0.98234 1.12248 -3.13159 1.14434 -3.03403 -1.00491 -3.09145 -0.98663 1.04249 0.98486 3.12286 -1.11316 3.08293 -1.06226 0.98491 -1.15372 0.98427 3.03144 0.93945 -1.15543 3.07573 -1.15433 3.03397 0.98194 3.06011 0.96523 -1.08680 -0.93897 1.15669 -3.07935 -3.06182 -0.96615 1.08098 1.15109 -3.03643 -0.98929 0.53362 -2.64934 -1.54709 1.55313 2.72566 -0.45730 3.10310 -0.05892 0.00260 3.12377 -3.09088 0.05806 0.00950 -3.12474 3.13578 -0.01278 0.01576 -3.13281 -0.01167 -3.13781 3.12254 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-0.00003 -0.00008 -0.00009 -0.00006 0.00050 0.00049 0.00045 0.00044 0.00049 0.00048 0.00002 -0.00007 0.00002 -0.00007 -0.00003 0.00003 -0.00003 0.00002 0.00012 0.00002 0.00021 0.00011 0.00000 0.00006 -0.00005 0.00000 -0.00014 -0.00014 -0.00005 -0.00005 0.00003 0.00007 0.00003 0.00012 0.00016 0.00012 0.00009 0.00014 0.00009 0.00039 0.00029 0.00034 0.00030 0.00021 0.00025 0.00027 0.00018 0.00022 -0.00008 -0.00015 -0.00017 -0.00024 -0.00005 -0.00003 0.00002 0.00003 0.00008 0.00006 -0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00001 3.06107 3.05512 3.65152 3.59972 3.39782 3.42065 2.66333 2.77735 2.81442 2.80556 2.79791 2.79579 2.58851 1.92832 2.54926 2.91061 2.12180 2.08435 2.91471 2.09247 2.12350 2.91902 2.09344 2.08827 2.92262 2.09315 2.09365 2.09810 2.09242 2.88613 2.09753 2.11840 2.67610 2.67213 2.66956 2.06865 2.67518 2.07235 2.67599 2.92568 2.89621 2.09383 2.09100 2.08433 2.08934 2.82217 2.70867 2.61820 2.66065 2.07088 2.09384 2.09635 2.58465 2.06793 2.05810 2.05444 2.08120 1.91772 1.92697 1.94762 1.93509 1.59474 1.58477 2.05703 1.94464 1.95995 1.95182 2.16416 2.05869 2.06031 1.87086 1.93892 1.92493 1.90666 1.90561 1.91353 1.87301 1.93989 1.89276 1.93795 1.92221 1.89809 1.87181 1.93624 1.89549 1.89882 1.91404 1.94791 1.86944 1.93357 1.90899 1.89617 1.93489 1.90951 1.87951 1.92042 1.90850 1.93405 1.90718 1.92713 1.86557 1.98608 1.87002 1.95537 1.89518 1.89706 1.85454 2.09464 2.09984 2.08796 2.09108 2.04919 2.14272 2.09559 2.09131 2.09627 2.16444 2.01082 2.10790 1.97183 1.92377 1.89324 1.91251 1.88744 1.87193 1.98224 1.88175 1.87991 1.90649 1.91931 1.89182 1.99000 2.33545 1.95770 2.10816 2.08835 2.08666 2.10519 2.09354 2.08435 1.84261 1.91794 1.91760 1.94875 1.93601 1.90044 1.88252 2.36567 2.03495 2.07853 2.07920 2.12532 1.94223 2.06353 2.27741 1.90512 2.08789 2.29018 -1.95977 1.97475 0.00033 1.95162 -1.20098 -1.98576 1.14481 -0.00011 3.13047 -0.00123 3.13421 0.00176 -3.13859 -0.06719 3.08112 -3.04677 -0.94286 1.14782 1.02338 -1.09203 3.13654 -3.05470 1.11307 -0.94155 -1.02505 -3.14048 1.09036 3.04858 0.93315 -1.11920 1.22925 -2.95891 -0.93151 -2.85272 -0.75769 1.26971 -1.76377 0.35125 2.38944 1.36915 -2.79901 -0.76082 0.04328 -3.09361 -3.08963 0.05666 -3.13738 -0.00049 -0.98231 1.12251 -3.13152 1.14440 -3.03397 -1.00481 -3.09142 -0.98660 1.04256 0.98484 3.12283 -1.11318 3.08292 -1.06228 0.98490 -1.15377 0.98422 3.03140 0.93951 -1.15534 3.07579 -1.15429 3.03405 0.98199 3.06017 0.96532 -1.08674 -0.93904 1.15661 -3.07940 -3.06187 -0.96622 1.08095 1.15101 -3.03652 -0.98935 0.53412 -2.64885 -1.54664 1.55357 2.72615 -0.45682 3.10312 -0.05899 0.00262 3.12370 -3.09091 0.05809 0.00947 -3.12472 3.13590 -0.01276 0.01596 -3.13270 -0.01167 -3.13775 3.12249 -0.00359 -3.13747 -0.01278 0.01060 3.13528 1.36510 -0.73601 -2.81013 -0.78102 -2.88213 1.32693 -2.82571 1.35637 -0.71775 1.18983 -0.89381 -3.01696 -2.94099 1.25855 -0.86460 -0.90587 -2.98951 1.17052 3.13738 0.00043 0.00534 -3.13161 -0.00012 -3.13309 3.13403 0.00106 3.13257 -0.00190 0.00039 -3.13407 0.00164 -3.12258 3.12780 0.00358 -3.13182 0.00835 -0.00195 3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.004143 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.407933e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 2 3 3 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 19 20 20 21 21 21 23 23 24 24 25 26 27 28 4 5 8 25 27 28 18 24 9 10 14 20 22 51 22 11 29 30 12 31 32 13 33 34 13 35 36 37 38 15 39 40 16 17 18 41 23 42 26 20 24 43 44 45 46 22 25 27 26 47 48 49 28 50 52 53 1.6199 1.6167 1.9322 1.9048 1.7981 1.8101 1.4094 1.4697 1.4894 1.4847 1.4806 1.4795 1.3698 1.0204 1.349 1.5402 1.1228 1.103 1.5424 1.1073 1.1237 1.5447 1.1078 1.1051 1.5466 1.1076 1.1079 1.1103 1.1073 1.5273 1.11 1.121 1.4161 1.414 1.4127 1.0947 1.4156 1.0966 1.4161 1.5482 1.5326 1.108 1.1065 1.103 1.1056 1.4934 1.4334 1.3855 1.408 1.0959 1.108 1.1093 1.3677 1.0943 1.0891 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 A102 4 4 4 5 5 8 27 18 9 9 10 20 20 22 1 6 6 6 11 11 29 6 6 6 12 12 31 9 9 9 13 13 33 10 10 10 13 13 35 11 11 11 12 12 37 6 6 6 15 15 39 14 14 16 15 15 18 15 15 23 3 3 16 20 20 20 24 24 43 7 7 7 19 19 45 22 22 25 7 7 8 17 17 26 3 3 3 19 19 48 1 1 21 18 18 23 2 2 21 2 2 25 1 1 1 1 1 1 2 3 6 6 6 7 7 7 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 8 25 8 25 25 28 24 10 14 14 22 51 51 22 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 15 39 40 39 40 40 16 17 17 18 41 41 23 42 42 16 26 26 24 43 44 43 44 44 19 45 46 45 46 46 25 27 27 8 21 21 26 47 47 19 48 49 48 49 49 21 28 28 23 50 50 21 52 52 25 53 53 119.2453 109.8741 110.4017 111.5905 110.8787 91.3731 90.8001 117.8625 111.4155 112.2964 111.8234 123.9979 117.9543 118.0461 107.1939 111.0907 110.289 109.244 109.1843 109.6375 107.3163 111.1472 108.4468 111.0351 110.1348 108.7535 107.2479 110.9383 108.6028 108.7932 109.6669 111.6093 107.1098 110.7857 109.3773 108.6432 110.8612 109.4063 107.6872 110.0337 109.3482 110.814 109.2744 110.4152 106.888 113.7942 107.1428 112.0334 108.5838 108.6958 106.2587 120.0179 120.3079 119.6321 119.8096 117.4103 122.7692 120.0682 119.8235 120.1069 124.0159 115.2093 120.7737 112.9778 110.2261 108.4693 109.5813 108.1424 107.2541 113.5781 107.8173 107.7101 109.2315 109.967 108.3931 114.016 133.814 112.168 120.7898 119.6542 119.5554 120.6182 119.9513 119.4245 105.5717 109.8875 109.8726 111.6525 110.9274 108.8894 107.8615 135.5421 116.5938 119.0919 119.129 121.7718 111.2815 118.2309 130.4865 109.1565 119.6274 131.2161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 25 4 4 5 5 8 8 28 28 27 27 24 24 18 18 18 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 22 22 22 51 51 51 20 20 51 51 1 1 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 6 6 39 39 40 40 14 14 17 17 14 14 16 16 15 15 41 41 15 15 42 42 3 3 16 16 24 24 24 43 43 43 44 44 44 20 20 20 43 43 43 44 44 44 25 25 27 27 22 22 27 27 22 22 25 25 17 17 47 47 1 1 21 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 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 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 8 8 8 25 25 25 25 25 25 27 27 28 28 18 18 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 26 26 26 26 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 22 22 22 21 28 21 28 21 28 21 52 25 53 16 26 19 48 49 11 29 30 11 29 30 12 31 32 12 31 32 15 39 40 15 39 40 19 45 46 19 45 46 8 21 8 21 7 21 13 33 34 13 33 34 13 33 34 13 35 36 13 35 36 13 35 36 12 37 38 12 37 38 12 37 38 11 37 38 11 37 38 11 37 38 16 17 16 17 16 17 18 41 18 41 23 42 23 42 3 26 3 26 26 47 26 47 23 50 23 50 7 45 46 7 45 46 7 45 46 3 48 49 3 48 49 3 48 49 7 8 7 8 1 28 1 28 2 52 2 52 18 50 18 50 2 53 2 -112.2678 113.1654 0.0317 111.8075 -68.8227 -113.786 65.5838 -0.0147 179.3551 -0.0698 179.5769 0.0993 -179.8272 -3.8299 176.5495 -174.5779 -54.0381 65.7523 58.6413 -62.5625 179.7159 -175.0303 63.7659 -53.9557 -58.7366 -179.9418 62.4669 174.6755 53.4704 -64.121 70.4374 -169.5296 -53.3676 -163.4549 -43.4219 72.7401 -101.0523 20.1301 136.9093 78.4538 -160.3638 -43.5846 2.4934 -177.2331 -177.0123 3.2612 -179.7692 -0.0425 -56.284 64.3133 -179.4268 65.5658 -173.8369 -57.577 -177.1272 -56.5299 59.73 56.4286 178.9266 -63.7793 176.639 -60.863 56.4311 -66.1032 56.3948 173.6889 53.8266 -66.2013 176.2263 -66.1384 173.8337 56.2613 175.3315 55.3037 -62.2688 -53.799 66.2736 -176.434 -175.4291 -55.3566 61.9359 65.9528 -173.9746 -56.6822 30.5742 -151.7962 -88.642 88.9876 156.1689 -26.2015 177.7947 -3.3757 0.1491 178.9786 -177.0945 3.3268 0.5443 -179.0344 179.667 -0.7325 0.9027 -179.4967 -0.6689 -179.7832 178.9086 -0.2057 -179.7557 -0.7244 0.6103 179.6416 78.2123 -42.1747 -161.0105 -44.7561 -165.1431 76.0211 -161.9065 77.7065 -41.1293 68.1503 -51.2281 -172.8784 -168.5239 72.0977 -49.5525 -51.9185 -171.2969 67.0529 179.7634 0.0335 0.3155 -179.4144 -0.0045 -179.5109 179.5653 0.0589 179.4785 -0.1123 0.023 -179.5677 0.0918 -178.9129 179.2107 0.2061 -179.4386 0.4765 -0.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.3622999999997 AuxInfo=1/0/N:13,11,12,23,19,17,26,20,9,10,24,16,14,27,28,15,18,21,25,22,7,8,6,4,5,3,2,1/E:(2,3)(9,10)(24,25)/CRV:4.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:53SSOO1O1NNN2CCCCCCC3C3C3C3CCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s6;s9;s10;s11s12;s6;s14;s15;s15;s3s16;;s7s19;;s7s8s21;s17;s3s19;s1s21;s18s23;s2s21;s2s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s19;s20;s20;s23;s24;s24;s26;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1792531 0.1349881 0.1106713 -14.06400 -14.00053 -13.97836 -10.02010 -9.96653 -9.96168 -9.95278 -9.95124 -9.94680 -9.94134 -9.93437 -9.91530 -9.90579 -9.90429 -9.89871 -9.88949 -9.88221 -9.88209 -9.88177 -9.88107 -9.87676 -9.87623 -9.87332 -7.93126 -7.76206 -5.95056 -5.94837 -5.94667 -5.78379 -5.77790 -5.77412 -1.09312 -0.98322 -0.96407 -0.94520 -0.88822 -0.86490 -0.84632 -0.77030 -0.74791 -0.74213 -0.72393 -0.71565 -0.68459 -0.67771 -0.67099 -0.65737 -0.63894 -0.61109 -0.59415 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5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.7272 4.0206 7.6146 8.7824 -188.9184 -175.7820 -168.5250 1.0733 22.1731 -2.6240 -11.1766 1.9598 9.2168 1.0733 22.1731 -2.6240 -172.9360 -49.8059 82.5036 9.8960 -37.5702 66.7345 -17.3260 -39.8579 -4.9731 -0.4470 -7653.7183 -5044.1768 -2661.3004 -163.8816 367.4015 -80.8617 -73.1516 257.0887 3.5504 -2023.5128 -1741.9847 -1164.7031 -12.4969 -16.9314 -26.1164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.3622999999997 AuxInfo=1/0/N:13,11,12,23,19,17,26,20,9,10,24,16,14,27,28,15,18,21,25,22,7,8,6,4,5,3,2,1/E:(2,3)(9,10)(24,25)/CRV:4.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:53SSOO1O1NNN2CCCCCCC3C3C3C3CCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s6;s9;s10;s11s12;s6;s14;s15;s15;s3s16;;s7s19;;s7s8s21;s17;s3s19;s1s21;s18s23;s2s21;s2s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s19;s20;s20;s23;s24;s24;s26;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1830125 0.1038793 0.0833827 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= 330 330 330 330 330 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 127921 LenC2= 21219 LenP2D= 62690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.06D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 324 324 325 325 325 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1960.33201524124 -1960.21979342875 0.112221812484 -1960.80896213423 -0.589168705477 -1961.00825528074 -0.199293146507 -1961.12895645154 -0.120701170797 -1961.15208882224 -0.023132370708 -1961.15727413747 -0.005185315222 -1961.15823467817 -0.000960540706 -1961.15844130413 -0.000206625959 -1961.15844573775 -0.000004433615 -1961.15834357572 0.000102162024 -1961.15834405728 -0.000000481561 -1961.15834330616 0.000000751126 -1961.15834580261 -0.000002496455 -1961.15834593253 -0.000000129919 -1961.15834593914 -0.000000006606 -1961.15834593987 -0.000000000731 -1961.15834594006 -0.000000000195 -1961.15834594000 0.000000000059 -1961.15834594006 -0.000000000060 -1961.15834594 20 1.956878958004e+03 -1.097657886566e+04 3.873915592298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823163932. IVT= 382648 IEndB= 382648 NGot= 2818572288 MDV= 1016299145 LenX= 1016299145 LenY= 1016178988 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= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79542157e-01 1.58181469e+00 2.99583309e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 8 8 8 7 7 7 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 1 -0.010205996 0.021746165 0.084049255 -0.008211288 0.048138033 0.013331862 0.030769952 -0.017351720 0.008110507 -0.147465763 -0.045248950 -0.111226894 0.170244754 0.000659094 -0.086508654 0.000672346 -0.003608317 0.007458561 0.005530184 -0.015211001 -0.004133785 0.012102908 -0.091657112 0.045686821 0.007642520 0.008830620 0.011404399 -0.001001930 -0.000189125 0.013717929 -0.000389857 0.002941355 -0.000123424 -0.003152522 0.001517459 0.001311944 0.000171345 0.003043288 0.002390650 0.001622408 -0.009062530 0.003703436 -0.016769574 0.011234702 -0.005929948 -0.003969585 -0.003473235 0.007406415 0.001711785 -0.002132421 -0.013753807 -0.015271162 0.007234722 -0.014280483 -0.001526403 -0.009102552 -0.000067321 0.006215205 -0.013437356 0.009487197 -0.005533906 0.029292823 0.010371956 -0.004329315 0.017358189 0.014803540 0.003232938 -0.006123894 -0.004012457 -0.000209240 0.002229822 0.021417799 -0.010687047 0.062069041 0.018133180 0.014033076 -0.011389265 -0.005991073 -0.000617271 -0.007397620 0.021527908 0.002776467 -0.009642862 -0.020048911 -0.002413558 0.006240191 -0.013276829 0.001305083 -0.009829439 -0.003273457 -0.002493357 -0.007271386 -0.000636332 -0.004356602 0.006663174 -0.013270789 0.001440930 -0.004517039 0.005585173 0.006463909 0.004146235 -0.003129174 -0.007680232 0.001976215 -0.000163725 0.001451376 -0.004306549 0.004974412 -0.001696142 0.004256471 -0.006709943 -0.000548885 0.006123630 0.004924758 -0.008980618 -0.000734701 0.004155843 -0.001937955 0.002376386 -0.013484569 -0.003013284 0.003986775 0.003745262 -0.004065117 0.003768692 -0.004052376 -0.003031535 0.003312508 0.007332370 0.000849266 -0.005446824 0.002839553 -0.002582146 0.004115433 -0.007370060 0.006834540 -0.001863112 0.005450276 0.003978742 -0.000406767 -0.004416647 -0.003413394 0.005552655 -0.005778745 -0.007661594 0.000414206 0.006192093 0.005440757 -0.001366457 0.002642582 -0.000455622 0.006004838 -0.002329963 -0.000771515 0.002939137 0.005256266 -0.000048078 0.002598376 -0.003442583 0.170244754 0.025947615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1961.28278394484 -1961.28280503279 -0.000021087948 -1961.28280293646 0.000002096329 -1961.28280525009 -0.000002313629 -1961.28280526859 -0.000000018497 -1961.28280528843 -0.000000019840 -1961.28280529145 -0.000000003025 -1961.28280529201 -0.000000000557 -1961.28280529206 -0.000000000051 -1961.28280529203 0.000000000028 -1961.28280529 10 1.953504372927e+03 -1.058477183642e+04 3.680827199506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823163932. IVT= 382648 IEndB= 382648 NGot= 2818572288 MDV= 1016299145 LenX= 1016299145 LenY= 1016178988 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= 60031 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 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74107 1.22731 0.97857 1.00447 1.13971 0.63959 1.79655 1.79665 1.79678 0.20795 0.21013 0.20905 0.70609 0.68544 0.69661 0.28697 0.55060 0.42322 0.74109 1.22728 0.97847 1.00711 1.10771 0.83606 1.80459 1.79667 1.79306 0.20967 0.21031 0.21114 0.78037 0.68717 0.63677 0.78031 0.46067 0.40706 1.13232 0.85937 0.94128 0.91497 1.19292 1.19646 1.04382 0.39427 0.37905 0.23178 1.13287 0.85890 0.97842 1.02771 0.83347 1.19471 1.22988 0.27484 0.49521 0.48267 1.13290 0.85886 0.98414 1.01597 1.05820 1.20546 0.98784 0.40482 0.49329 0.35604 1.15941 0.83085 0.82969 0.76956 0.95810 0.91059 1.13731 0.10709 0.07302 0.32030 1.15911 0.83119 0.81989 0.71995 1.16571 0.96798 0.98252 0.44876 0.12292 0.15433 1.16029 0.82969 0.91307 0.94323 0.96174 0.91176 0.87023 0.32291 0.28453 0.11576 1.17433 0.81418 0.72985 0.64724 0.90080 0.85742 0.87236 0.17883 0.06906 0.14041 1.17435 0.81420 0.73164 0.62632 0.81626 0.89633 0.91037 0.10278 0.11861 0.16392 1.17429 0.81422 0.72489 0.61899 0.88019 0.87947 0.90127 0.11561 0.10902 0.17523 1.17430 0.81422 0.72395 0.62277 0.90207 0.86641 0.88794 0.15551 0.07157 0.17129 1.17431 0.81426 0.72317 0.61793 0.86769 0.88209 0.90213 0.08213 0.16181 0.17781 1.17431 0.81410 0.72914 0.67779 0.90625 0.82784 0.90923 0.14376 0.07798 0.22352 1.17442 0.81389 0.75685 0.41182 0.85686 0.83238 0.88517 -0.05859 0.04212 -0.19255 1.17427 0.81395 0.74108 0.58430 0.87070 0.86794 0.91103 0.11901 0.21380 0.21507 1.17435 0.81408 0.74622 0.56567 0.87944 0.84855 0.89737 0.17892 0.17511 0.19527 1.17446 0.81395 0.77525 0.30184 0.83240 0.88900 0.80943 0.04794 0.03054 -0.05294 1.17429 0.81416 0.72586 0.63384 0.84726 0.92942 0.88821 0.04686 0.19619 0.14670 1.17431 0.81425 0.73263 0.65728 0.91241 0.73498 0.98703 0.12680 0.05094 0.20746 1.17429 0.81396 0.75501 0.35521 0.83934 0.89702 0.89533 0.15967 -0.10986 -0.19866 1.17442 0.81402 0.78109 0.24071 0.79655 0.89203 0.86106 0.16825 0.08282 -0.04301 1.17442 0.81414 0.75571 0.51300 0.86711 0.84309 0.89289 0.04153 0.17631 0.11722 1.17440 0.81416 0.74464 0.63190 0.93031 0.86314 0.79503 0.12122 0.13329 0.06252 1.17439 0.81381 0.74463 0.55154 0.84337 0.90425 0.84534 0.18751 -0.15302 -0.00946 1.17434 0.81411 0.74799 0.56025 0.89782 0.85457 0.87839 0.18428 0.20583 0.08794 1.17436 0.81409 0.73636 0.79270 0.84073 0.81773 0.94816 0.27660 0.08030 0.22531 1.17440 0.81410 0.74583 0.78347 0.81057 0.94071 0.84805 0.24337 0.12126 0.15085 0.51078 0.31870 0.51403 0.21278 0.51747 0.27798 0.51047 0.32588 0.51285 0.30028 0.51253 0.26951 0.51423 0.29936 0.51260 0.29153 0.51302 0.29903 0.51596 0.27898 0.51261 0.27093 0.51086 0.29600 0.51067 0.20632 0.51633 0.25134 0.51109 0.29841 0.50871 0.26385 0.50386 0.20694 0.51479 0.25838 0.51664 0.26201 0.51260 0.25736 0.51469 0.27096 0.51270 0.24266 0.49742 0.19557 0.50605 0.21487 0.50199 0.19612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S O O O N N N 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 H 0.903231 0.324474 -0.286226 -0.508667 -0.497508 -0.095939 -0.372363 -0.313203 -0.384498 -0.354777 -0.393186 -0.390029 -0.403334 -0.483911 0.477629 -0.511173 -0.474975 0.378139 -0.402777 -0.398099 0.418695 0.232067 -0.195410 -0.270610 0.097633 -0.405522 -0.706350 -0.632611 0.170522 0.273193 0.204556 0.163644 0.186866 0.217960 0.186410 0.195874 0.187943 0.205057 0.216458 0.193149 0.283014 0.232332 0.190504 0.227437 0.289198 0.226830 0.221352 0.230040 0.214353 0.244637 0.307007 0.279075 0.301889 0.00000 9.48576170e-01 1.01010629e+00 3.28044636e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4110 2.5674 8.3381 9.0514 -168.8058 -169.9942 -166.9772 6.0818 28.5632 6.4150 -0.2134 -1.4018 1.6152 6.0818 28.5632 6.4150 -98.0202 -116.3869 -17.6729 41.5338 -52.7316 42.2393 3.5668 -93.1064 -43.9748 13.5897 -8848.1137 -6707.4354 -2604.8413 -1140.8239 -666.3822 -985.0810 -430.0907 -673.3794 -341.7897 -2542.2649 -1792.8085 -1539.2261 -75.2019 -295.4331 -342.4332 0 -1961.2828053 3.652E-9 9.824E-6 -0.1586531,-1.0422104,1.2008635,4.521672,21.2360236,4.7694074 C01 [X(C20H25N3O3S2)] 0.9485762 1.0101063 3.2804464 @ -0.000040612 0.000024933 -0.000049160 -0.000003731 -0.000004320 -0.000000024 -0.000010602 -0.000016412 0.000023315 0.000034515 -0.000007694 -0.000000771 -0.000003758 -0.000000830 0.000011757 -0.000008222 0.000007633 -0.000018900 -0.000000563 -0.000003357 0.000001616 0.000002153 -0.000036766 0.000038305 -0.000012046 -0.000012674 0.000005666 0.000005728 0.000000074 -0.000003119 0.000015669 -0.000011646 -0.000004021 0.000005135 0.000003436 -0.000004089 -0.000006094 0.000016614 -0.000007588 0.000004460 0.000013200 0.000015176 0.000006372 -0.000006190 0.000000873 -0.000000343 -0.000006545 0.000005104 0.000007002 -0.000010029 0.000003237 0.000002273 0.000001563 -0.000018476 -0.000002538 -0.000006245 0.000012821 0.000005591 0.000006566 0.000003165 -0.000002995 0.000008277 -0.000003732 -0.000002217 -0.000005882 -0.000005014 -0.000003398 -0.000004603 0.000008047 0.000008112 0.000011999 -0.000006570 0.000007888 0.000004612 0.000010125 0.000001747 0.000003173 0.000011141 0.000002472 0.000007139 0.000000704 0.000002676 0.000005384 -0.000006781 0.000002267 -0.000002953 -0.000006001 0.000002987 -0.000006154 -0.000004298 -0.000001807 -0.000000468 -0.000002383 0.000001368 -0.000003385 -0.000002667 -0.000001391 0.000002412 -0.000003634 -0.000001411 0.000004244 -0.000005864 -0.000001076 0.000003075 -0.000008118 -0.000000394 0.000001339 -0.000007641 0.000001046 -0.000004319 -0.000008686 0.000002995 -0.000000805 -0.000009501 -0.000003437 -0.000002716 -0.000005199 0.000005255 -0.000003857 0.000000015 -0.000001037 0.000005677 0.000000656 0.000002249 -0.000004279 0.000001798 -0.000003654 0.000006946 0.000002843 -0.000007647 0.000005537 0.000007629 -0.000000063 0.000004198 0.000006590 -0.000004261 0.000005989 0.000007995 0.000002811 -0.000004289 0.000006201 -0.000009725 0.000004237 0.000000765 -0.000001886 0.000004588 0.000004782 0.000002036 -0.000001333 0.000004970 0.000000909 0.000002690 0.000002013 -0.000002869 0.000003705 0.000000500 0.000002056 -0.000001489 -0.000005572 394.3622999999997 AuxInfo=1/0/N:13,11,12,23,19,17,26,20,9,10,24,16,14,27,28,15,18,21,25,22,7,8,6,4,5,3,2,1/E:(2,3)(9,10)(24,25)/CRV:4.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:53SSOO1O1NNN2CCCCCCC3C3C3C3CCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s6;s9;s10;s11s12;s6;s14;s15;s15;s3s16;;s7s19;;s7s8s21;s17;s3s19;s1s21;s18s23;s2s21;s2s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s19;s20;s20;s23;s24;s24;s26;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146836 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H25N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.3622999999997 0 1 AuxInfo=1/0/N:13,11,12,23,19,17,26,20,9,10,24,16,14,27,28,15,18,21,25,22,7,8,6,4,5,3,2,1/E:(2,3)(9,10)(24,25)/CRV:4.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:53SSOO1O1NNN2CCCCCCC3C3C3C3CCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s6;s9;s10;s11s12;s6;s14;s15;s15;s3s16;;s7s19;;s7s8s21;s17;s3s19;s1s21;s18s23;s2s21;s2s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s19;s20;s20;s23;s24;s24;s26;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-439.inp" -scrdir="/scratch/" chk=000146836-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 000146836 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 32 32 16 16 16 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000333 0.000068 0.098589 0.023673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.423528e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2989.1573755830 346 796 346 111 111 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 53 53 53 1.00e+00 60 F C20H25N3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.3622999999997 AuxInfo=1/0/N:13,11,12,23,19,17,26,20,9,10,24,16,14,27,28,15,18,21,25,22,7,8,6,4,5,3,2,1/E:(2,3)(9,10)(24,25)/CRV:4.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:53SSOO1O1NNN2CCCCCCC3C3C3C3CCC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;s6;s6;s9;s10;s11s12;s6;s14;s15;s15;s3s16;;s7s19;;s7s8s21;s17;s3s19;s1s21;s18s23;s2s21;s2s25;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s19;s19;s20;s20;s23;s24;s24;s26;s7;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1830125 0.1038793 0.0833827 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= 25651 NPrTT= 127921 LenC2= 21219 LenP2D= 62690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.06D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 325 325 325 325 325 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1960.44854484067 -1958.85114308400 1.597401756671 -1960.04862908399 -1.197485999987 -1958.03242469754 2.016204386448 -1961.22750367624 -3.195078978697 -1961.20010193854 0.027401737700 -1961.21539315705 -0.015291218509 -1961.27912729034 -0.063734133292 -1961.28148065088 -0.002353360544 -1961.28215251156 -0.000671860680 -1961.28234225459 -0.000189743032 -1961.28235564441 -0.000013389812 -1961.28278422397 -0.000428579568 -1961.28278439575 -0.000000171780 -1961.28277859123 0.000005804525 -1961.28279275124 -0.000014160013 -1961.28279511837 -0.000002367133 -1961.28279524056 -0.000000122190 -1961.28279524190 -0.000000001341 -1961.28279524239 -0.000000000486 -1961.28279524266 -0.000000000265 -1961.28279524266 -0.000000000004 -1961.28279524 22 1.953504226019e+03 -1.058477149697e+04 3.680827100125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 939524096 MDV= 939278271 LenX= 939278271 LenY= 939158114 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523216 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 5.45D+02 8.16D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.39D+02 3.66D+00. 159 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.84D+00 1.65D-01. 159 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 2.03D-03 7.75D-03. 104 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 5.34D-07 4.21D-05. 10 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 4.31D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 9.43D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 753 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.805 -11.955 295.358 45.243 6.076 260.827 545.460 0.090 565.541 125.895 26.721 577.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11923S 2017-07-20T15:23:45.000+02:00 -88.30252 -88.16735 -18.77795 -18.76953 -18.76913 -14.06313 -14.02854 -13.97185 -10.02265 -9.98304 -9.97985 -9.97512 -9.97210 -9.95219 -9.95071 -9.94635 -9.91689 -9.90842 -9.90295 -9.89738 -9.89065 -9.88794 -9.88478 -9.88158 -9.88156 -9.87804 -9.87547 -9.86691 -7.89333 -7.76819 -5.91288 -5.91188 -5.91048 -5.79030 -5.78509 -5.77998 -0.97928 -0.95387 -0.91989 -0.88258 -0.86103 -0.82856 -0.82529 -0.76026 -0.73444 -0.73007 -0.71347 -0.70465 -0.67350 -0.66219 -0.65839 -0.64761 -0.63206 -0.60305 -0.58675 -0.56781 -0.55810 -0.54588 -0.54201 -0.53797 -0.51803 -0.51382 -0.50679 -0.47217 -0.47035 -0.45857 -0.44695 -0.43933 -0.43209 -0.42789 -0.41924 -0.41724 -0.40908 -0.40683 -0.40115 -0.39558 -0.38947 -0.38527 -0.37824 -0.37253 -0.36913 -0.36773 -0.36406 -0.35820 -0.34578 -0.34141 -0.33992 -0.33327 -0.32817 -0.32632 -0.31468 -0.30761 -0.29978 -0.29210 -0.29001 -0.28350 -0.27773 -0.26966 -0.26411 -0.26078 -0.25849 -0.25359 -0.25285 -0.24990 -0.24675 -0.23865 -0.23628 -0.22255 -0.20331 -0.17724 -0.15041 -0.10916 -0.10406 -0.08029 -0.05905 -0.04609 -0.02010 -0.01282 -0.00904 0.01687 0.02579 0.04661 0.05660 0.06340 0.08149 0.08843 0.09297 0.09736 0.09859 0.10658 0.10901 0.11619 0.11675 0.11850 0.12226 0.13169 0.13369 0.13703 0.14367 0.14593 0.15447 0.15648 0.16248 0.17016 0.17498 0.17603 0.17805 0.18126 0.18618 0.18989 0.19168 0.19705 0.20032 0.20587 0.20822 0.21239 0.21602 0.21951 0.22254 0.22583 0.23020 0.23327 0.23628 0.24208 0.24601 0.24943 0.25539 0.25789 0.26128 0.26633 0.27290 0.28058 0.28346 0.29225 0.29445 0.30215 0.30284 0.30995 0.31446 0.31923 0.32114 0.32650 0.32968 0.33366 0.34278 0.35279 0.35483 0.35578 0.35882 0.36309 0.36453 0.37836 0.38051 0.38341 0.39015 0.39340 0.39639 0.40199 0.40474 0.40907 0.41053 0.41850 0.42022 0.42521 0.43196 0.43365 0.44390 0.44615 0.44899 0.45133 0.45582 0.46120 0.46759 0.47744 0.48411 0.48967 0.49978 0.50341 0.51143 0.52212 0.52468 0.52753 0.53466 0.53915 0.55018 0.55941 0.56525 0.57579 0.58308 0.59826 0.60275 0.61644 0.62804 0.63218 0.64319 0.64793 0.65786 0.66310 0.68327 0.68726 0.69454 0.70514 0.73188 0.73469 0.74728 0.75465 0.76067 0.76904 0.77912 0.79241 0.82675 0.83401 0.84992 0.85438 0.86199 0.86987 0.88744 0.90069 0.90415 0.90943 0.92423 0.92978 0.93531 0.94413 0.94618 0.96672 0.97022 0.97918 0.98394 0.99060 1.00364 1.01451 1.03675 1.04978 1.06074 1.06350 1.06738 1.08813 1.09211 1.10443 1.10774 1.12432 1.12762 1.13489 1.14880 1.15029 1.16941 1.17336 1.18354 1.19251 1.20038 1.22379 1.22791 1.24707 1.25153 1.27884 1.29688 1.30902 1.35091 1.36514 1.37803 1.39327 1.40830 1.44988 1.49529 1.49617 1.51096 1.55042 1.60046 1.83403 5.03759 5.05795 5.06188 5.08604 5.10883 5.17274 7.30007 7.41355 22.26255 22.34503 22.48566 22.49711 22.51297 22.56540 22.57217 22.57753 22.58114 22.60921 22.61407 22.62158 22.64346 22.66831 22.68602 22.69324 22.69578 22.70367 22.73461 22.80926 31.46424 31.53224 31.57335 41.40612 41.43336 41.58613 191.53884 191.66318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S O O O N N N 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 H 0.903457 0.324465 -0.286184 -0.508649 -0.497528 -0.096081 -0.372383 -0.313205 -0.384561 -0.354592 -0.393379 -0.390298 -0.403038 -0.483866 0.477292 -0.510545 -0.474930 0.378100 -0.402791 -0.397990 0.418641 0.231940 -0.195424 -0.270666 0.097465 -0.405573 -0.706248 -0.632523 0.170546 0.273230 0.204538 0.163679 0.186920 0.218002 0.186428 0.195932 0.187873 0.205020 0.216432 0.193107 0.282900 0.232306 0.190499 0.227437 0.289148 0.226813 0.221332 0.230080 0.214375 0.244580 0.307006 0.279039 0.301870 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O N N N C C C C C C C C C C C C C C C C C C C C 0.903457 0.324465 -0.286184 -0.508649 -0.497528 -0.096081 -0.065377 -0.313205 0.059215 0.013625 0.011543 -0.007938 -0.010145 -0.074327 0.477292 -0.227645 -0.242624 0.378100 0.015146 0.117971 0.418641 0.231940 0.025909 0.173789 0.097465 -0.160993 -0.427209 -0.330653 0.00000 -2.10402983e+00 3.56920005e-02 -2.87315263e+00 3.01805223e+02 -1.19550157e+01 2.95358366e+02 4.52430628e+01 6.07600216e+00 2.60827163e+02 -10.3875 -4.8418 0.0019 0.0019 0.0021 4.6443 8.7529 13.3788 20.7518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6491 11.9047 20.2094 41.4841 43.0060 45.8829 60.4901 69.1160 85.9051 90.4738 97.9163 111.1923 156.5978 162.8981 169.2736 190.8903 203.9231 229.6143 237.9053 240.4498 247.4161 270.3978 287.7085 290.9533 310.6798 313.0136 333.9389 374.1769 389.9142 404.2321 406.6078 418.2877 425.8946 445.4093 446.6705 458.2625 462.6041 469.4094 498.6568 534.6357 550.2302 562.6118 582.7702 590.4400 609.1058 656.2882 695.0457 700.4199 721.3573 731.8672 737.7689 761.7454 770.3363 788.6305 791.1979 793.8013 804.4997 819.3224 835.6260 851.8191 853.7184 860.2567 878.5870 896.4342 910.1679 914.7314 936.9706 956.5525 962.0765 968.8618 971.6461 984.8254 989.6548 995.6732 1001.2823 1048.1628 1059.3675 1075.9415 1079.6516 1084.7755 1100.4118 1111.9467 1122.8649 1133.2483 1142.1609 1150.5436 1158.3614 1159.4182 1172.1730 1192.2298 1198.3552 1213.5262 1242.6863 1249.3678 1263.0967 1269.9395 1275.5434 1289.2612 1293.5282 1295.7830 1327.2961 1333.8754 1337.2206 1345.3532 1349.2173 1350.8645 1359.2484 1363.7857 1374.7737 1383.2987 1396.5021 1438.4638 1440.9869 1449.0741 1455.0863 1458.0550 1458.5299 1465.2862 1470.4322 1473.7103 1477.7594 1484.2006 1484.9701 1525.0000 1533.9701 1547.6978 1603.8557 1608.2532 2815.8462 2830.6659 2846.1244 2962.9179 2963.2870 2975.5453 2977.4877 2986.8669 2993.1306 3010.8969 3012.7169 3025.9483 3027.1766 3042.0302 3057.4846 3059.8616 3063.0085 3090.3206 3119.3531 3141.5035 3150.6101 3166.8311 3224.5105 3250.8868 3563.0533 6.2155 5.5300 5.9403 4.1480 5.3881 6.0536 4.7501 4.2027 8.3696 9.3067 6.7569 3.2993 5.2506 3.2583 6.1149 2.9823 3.4288 6.4828 4.0883 2.2841 3.8606 6.5967 3.2696 2.8807 3.8193 2.3368 10.0489 2.9296 1.8092 18.5879 2.9747 3.2235 3.6305 3.0361 2.8910 4.0508 3.0831 1.7820 3.3955 5.2097 3.1109 2.5333 7.4431 5.3895 4.0568 7.8444 2.2852 1.7851 4.0288 6.5139 2.4645 3.2424 4.3744 1.5892 1.4615 3.6821 1.4891 2.5713 10.8687 1.9649 1.7485 3.2079 1.5111 1.8074 2.4116 1.6841 3.5574 1.2968 17.1530 1.4029 2.5864 4.1214 2.1684 2.5938 2.5592 2.1242 2.6670 1.6275 1.4231 1.9776 2.4054 2.1907 2.6659 1.7310 1.7643 1.3665 1.2419 1.9544 1.2421 1.3184 1.1200 1.3139 2.1378 1.5925 1.2915 1.3231 1.9775 1.3270 1.3727 1.2671 1.3041 1.4289 1.4864 1.5005 3.5486 1.2845 1.5570 1.4796 1.6415 1.5313 3.7074 2.4349 1.0987 1.0937 1.1338 1.1242 1.1637 1.1008 1.2949 1.3401 1.8147 1.2205 1.2519 6.3025 5.7848 5.2319 6.8753 6.3936 1.0706 1.0712 1.0695 1.0614 1.0568 1.0841 1.0642 1.0641 1.0622 1.0871 1.0640 1.1054 1.0959 1.1027 1.1002 1.0996 1.0891 1.1021 1.0870 1.0925 1.0904 1.0974 1.0962 1.0982 1.0772 0.0002 0.0005 0.0014 0.0042 0.0059 0.0075 0.0102 0.0118 0.0364 0.0449 0.0382 0.0240 0.0759 0.0509 0.1032 0.0640 0.0840 0.2014 0.1363 0.0778 0.1392 0.2842 0.1595 0.1437 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