Gaussian 09 GINC-KIMIK2032 CBGUSER 000188945 EM64L-G09RevD.01 24-Oct-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 360.7069031999997 0 1 AuxInfo=1/0/N:18,19,10,12,13,8,7,24,27,20,23,9,22,21,6,26,25,14,15,17,16,11,1,2,4,5,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2/rA:54ClFNNN2CCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s6;s4;s3;s3;s11;s11;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s20;s2s21;s1s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s10;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30386.inp" -scrdir="/scratch/" chk=000188945.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 000188945 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 35 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 27 26 25 9 12 13 6 11 35 16 17 7 10 28 8 29 30 9 31 32 33 34 36 37 38 14 15 18 39 40 19 41 42 16 20 17 21 22 23 43 44 45 46 47 48 24 49 25 50 26 51 27 52 26 53 27 54 1.7292 1.3379 1.5021 1.5049 1.5025 1.4912 1.376 1.0432 1.3585 1.3665 1.5437 1.5335 1.1291 1.5349 1.108 1.1098 1.5403 1.1075 1.1097 1.112 1.1125 1.0967 1.0951 1.0995 1.4329 1.4469 1.5268 1.112 1.1141 1.5287 1.1109 1.1156 1.4414 1.4341 1.4288 1.4332 1.4486 1.4496 1.0956 1.0989 1.0976 1.0963 1.1014 1.0951 1.3669 1.0969 1.3667 1.0986 1.3596 1.0922 1.3628 1.0929 1.429 1.0877 1.4312 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 6 6 11 16 4 4 4 7 7 10 6 6 6 8 8 29 7 7 7 9 9 31 3 3 3 8 8 33 6 6 6 36 36 37 4 4 14 3 3 3 18 18 39 3 3 3 19 19 41 11 11 16 11 11 17 5 5 14 5 5 15 12 12 12 43 43 44 13 13 13 46 46 47 14 14 24 15 15 25 16 16 26 17 17 27 20 20 26 2 2 21 1 1 22 23 23 25 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 13 11 35 35 17 7 10 28 10 28 28 8 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 36 37 38 37 38 38 14 15 15 18 39 40 39 40 40 19 41 42 41 42 42 16 20 20 17 21 21 14 22 22 15 23 23 43 44 45 44 45 45 46 47 48 47 48 48 24 49 49 25 50 50 26 51 51 27 52 52 26 53 53 21 27 27 22 24 24 25 54 54 110.3326 111.178 111.28 126.7621 114.3549 118.0118 118.3017 108.8882 110.5357 108.515 110.1672 109.3288 109.3744 113.7664 108.3191 109.5767 109.5814 110.2467 104.9612 112.9675 109.4416 110.5764 108.5838 109.6333 105.3365 110.3895 112.4095 109.2315 109.4453 109.4752 105.7618 112.0776 111.5096 111.8696 107.5857 106.4674 107.0212 124.7708 117.2252 117.9909 110.8634 112.2818 108.04 110.0032 108.9111 106.578 109.9102 112.7697 108.3831 110.3228 109.0483 106.2685 118.0034 124.6888 117.2438 118.6309 123.1019 118.2428 123.66 116.5996 119.7342 123.1259 116.8013 120.0666 110.9691 111.5952 112.303 107.3678 107.6071 106.7369 110.8721 110.9329 112.3517 107.3176 107.7796 107.3668 122.4095 118.6847 118.8892 119.1709 119.8091 121.0199 119.007 117.8595 123.1302 120.6331 117.2121 122.1548 118.812 121.9278 119.2574 119.2153 117.0573 123.7271 120.0645 117.4082 122.5244 118.1397 122.0332 119.8267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 11 11 11 35 35 35 6 6 35 35 17 17 16 16 4 4 4 10 10 10 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 4 4 15 15 4 4 14 14 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 11 11 20 20 11 11 16 16 11 11 21 21 11 11 17 17 5 5 14 14 5 5 15 15 14 14 49 49 15 15 50 50 16 16 51 51 17 17 52 52 20 20 53 53 2 2 21 21 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 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 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 11 11 11 11 16 16 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 8 33 34 8 33 34 18 39 40 18 39 40 19 41 42 19 41 42 7 10 28 7 10 28 14 15 14 15 14 22 15 23 8 29 30 8 29 30 8 29 30 36 37 38 36 37 38 36 37 38 9 31 32 9 31 32 9 31 32 3 33 34 3 33 34 3 33 34 16 20 16 20 17 21 17 21 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 5 22 5 22 24 49 24 49 5 23 5 23 25 50 25 50 26 51 26 51 27 52 27 52 26 53 26 53 2 27 2 27 1 24 1 24 25 54 25 54 1 22 1 22 23 54 23 54 81.3035 -41.2062 -158.2742 -154.7347 82.7557 -34.3124 -163.4449 73.0654 -44.1761 72.6522 -50.8375 -168.0791 77.3608 -46.1873 -163.5516 -159.2174 77.2345 -40.1297 175.4395 54.2899 -65.6462 6.4234 -114.7262 125.3378 26.9621 -154.3838 -164.3767 14.2773 -0.3219 178.7749 2.9347 -177.9729 64.3554 -173.5346 -59.5573 -174.2699 -52.1599 61.8174 -54.0485 68.0615 -177.9612 61.2979 -178.0186 -58.202 -59.0897 61.5938 -178.5897 -179.2836 -58.6001 61.2164 -116.2089 122.6832 7.0823 122.3812 1.2733 -114.3276 7.3403 -113.7676 130.6315 78.5777 -157.1913 -41.6984 -159.8292 -35.5982 79.8947 -45.234 78.997 -165.5101 -175.2195 7.7798 6.136 -170.8648 177.4423 -0.7277 -3.8098 178.0202 -178.4252 61.8715 -57.9385 -53.6358 -173.339 66.8509 62.831 -56.8723 -176.6823 174.4228 55.283 -64.9044 -60.6104 -179.7501 60.0625 55.7437 -63.3961 176.4165 -4.2792 176.6509 172.9471 -6.1228 -178.3768 3.1264 4.6017 -173.8951 -0.827 -179.891 177.4329 -1.6311 179.635 -0.4704 1.4582 -178.6471 -175.461 3.8978 3.6731 -176.968 -178.3233 1.6363 0.7985 -179.2419 -0.4966 -179.8907 177.9972 -1.3969 179.7197 -0.4618 -0.1736 179.6449 179.985 0.6154 0.6619 -178.7077 0.2251 -179.9762 -179.7324 0.0663 178.361 -2.2537 -2.2284 177.1569 179.4198 -0.3835 -0.4024 179.7943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 324 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 54 54 54 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= 24310 NPrTT= 121925 LenC2= 20982 LenP2D= 64554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.49D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00198 0.00339 0.00367 0.00409 0.00449 0.00498 0.00610 0.00704 0.01320 0.01550 0.01582 0.01604 0.01653 0.01669 0.01708 0.01802 0.01913 0.01917 0.01924 0.01968 0.02040 0.02060 0.02067 0.02126 0.02132 0.02187 0.02207 0.02339 0.02346 0.02673 0.02798 0.03322 0.03794 0.03954 0.04143 0.04392 0.04622 0.04809 0.04839 0.05259 0.05320 0.05350 0.05416 0.05422 0.05469 0.05618 0.05712 0.05734 0.05851 0.06122 0.07602 0.08681 0.08904 0.09528 0.09648 0.09736 0.12584 0.12943 0.13025 0.13129 0.14448 0.15562 0.15740 0.15916 0.15986 0.15998 0.15999 0.16003 0.16004 0.16007 0.16016 0.16032 0.16054 0.16098 0.16122 0.16544 0.16801 0.18594 0.18877 0.19781 0.20698 0.22040 0.22408 0.22497 0.23355 0.23578 0.23931 0.24512 0.24772 0.24828 0.24897 0.24966 0.25023 0.25961 0.26434 0.26938 0.27884 0.28642 0.28977 0.29106 0.29426 0.29793 0.30361 0.30948 0.31697 0.32110 0.32180 0.32332 0.32366 0.32503 0.32597 0.32610 0.32743 0.32814 0.32870 0.33122 0.33390 0.33692 0.33860 0.33907 0.33959 0.34013 0.34066 0.34108 0.34189 0.34367 0.34442 0.34481 0.34536 0.34558 0.34819 0.35077 0.35245 0.35979 0.36848 0.36967 0.37869 0.38173 0.38679 0.39482 0.39527 0.40548 0.40667 0.41992 0.45397 0.49348 0.49702 0.50209 0.50648 0.51677 0.52032 0.52495 0.54960 0.74544 1.05991 RFO step: Lambda=-3.49037447D-07. 1 2 3 0.00135954 0.00000111 0.00000000 0.00000139 0.00000106 0.00000106 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 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 3.45116 2.67908 2.83245 2.84608 2.84195 2.80899 2.62744 1.98637 2.58687 2.59139 2.93107 2.92313 2.10075 2.93977 2.09063 2.09627 2.92091 2.09315 2.09307 2.11174 2.08502 2.08861 2.08881 2.08328 2.73478 2.74381 2.90809 2.11306 2.08805 2.91095 2.11276 2.08412 2.76626 2.71855 2.75030 2.71104 2.72557 2.72295 2.08836 2.08360 2.08539 2.08663 2.08801 2.08632 2.63286 2.06056 2.61671 2.06222 2.61327 2.06452 2.63008 2.06667 2.69825 2.06603 2.68945 2.06685 1.90373 1.95318 1.93035 2.24250 1.97969 2.05450 2.04017 1.90213 1.94664 1.93923 1.92468 1.84854 1.90023 2.02204 1.85354 1.89861 1.90447 1.92065 1.85656 1.99853 1.90456 1.91798 1.85779 1.93307 1.84441 1.99481 1.91990 1.89039 1.91063 1.87775 1.86543 1.92096 1.92275 1.95538 1.89370 1.88601 1.88343 2.18421 2.06051 2.03806 2.01076 1.90953 1.86993 1.90895 1.89365 1.86528 2.00202 1.92244 1.86789 1.90846 1.89074 1.86696 2.06849 2.16646 2.04686 2.08421 2.13340 2.06522 2.17331 2.02505 2.08435 2.16058 2.04328 2.07918 1.90372 1.94613 1.96633 1.88181 1.87261 1.89002 1.90561 1.94352 1.97330 1.87322 1.87556 1.88883 2.13678 2.09459 2.05168 2.08557 2.11534 2.08218 2.09326 2.04658 2.14321 2.12233 2.03768 2.12315 2.07362 2.11208 2.09747 2.07120 2.05405 2.15785 2.09393 2.05958 2.12959 2.05448 2.13488 2.09367 1.35185 -0.80552 -2.83858 -2.78968 1.33614 -0.69692 -3.08524 1.03926 -0.97678 1.04266 -1.11602 -3.13206 1.01607 -1.14579 3.11385 -3.14067 0.98066 -1.04289 2.90927 0.78021 -1.34347 -0.10578 -2.23485 1.92466 0.64354 -2.52962 -2.62923 0.48080 0.02601 3.13407 0.02489 -3.13521 1.15355 -3.01225 -1.02025 -2.98734 -0.86995 1.12205 -0.93409 1.18330 -3.10789 1.09230 -3.10340 -1.00657 -1.02370 1.06379 -3.12257 -3.04478 -0.95729 1.13953 -1.81322 2.39013 0.37527 2.38007 0.30024 -1.71462 0.34915 -1.73068 2.53765 1.17479 -2.94605 -0.92503 -3.00248 -0.84014 1.18088 -1.00577 1.15657 -3.10559 3.12752 0.04394 0.01712 -3.06646 -3.08422 0.08648 0.02847 -3.08402 3.00205 0.92572 -1.20373 -1.12215 3.08471 0.95526 0.90657 -1.16976 2.98397 2.88319 0.81785 -1.31317 -1.23072 2.98713 0.85610 0.79810 -1.26723 2.88493 -0.04751 3.12868 3.04005 -0.06694 3.13105 0.00716 0.04682 -3.07708 -0.05291 3.10755 3.06071 -0.06201 -3.11318 0.04320 0.05721 -3.06959 -3.06890 0.05507 0.04097 -3.11825 -3.09741 0.03742 0.02657 -3.12179 0.00080 -3.13660 3.12510 -0.01230 3.13971 -0.01667 -0.01639 3.11042 3.13655 0.00855 0.01359 -3.11440 0.01432 3.13657 -3.12017 0.00208 3.12486 -0.03008 -0.02089 3.10736 3.10692 -0.01582 -0.02003 3.14043 -0.00004 -0.00006 0.00003 0.00006 -0.00001 -0.00001 0.00007 0.00009 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00010 0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00008 -0.00007 0.00002 -0.00003 -0.00003 0.00003 0.00008 -0.00003 -0.00003 -0.00005 0.00001 0.00001 0.00009 -0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00006 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0.00006 -0.00005 -0.00001 -0.00005 0.00004 0.00001 0.00007 0.00000 -0.00007 0.00013 -0.00008 -0.00005 0.00008 0.00002 -0.00010 0.00006 0.00002 -0.00008 0.00036 0.00019 0.00019 0.00001 -0.00016 -0.00016 -0.00013 0.00019 0.00020 -0.00003 0.00029 0.00030 -0.00072 -0.00051 -0.00053 -0.00100 -0.00080 -0.00081 0.00161 0.00177 0.00155 0.00008 0.00024 0.00002 -0.00088 -0.00071 0.00069 0.00086 0.00032 0.00026 -0.00021 -0.00032 -0.00032 -0.00058 -0.00056 -0.00057 -0.00084 -0.00081 -0.00049 -0.00076 -0.00073 0.00041 0.00048 0.00053 0.00047 0.00053 0.00058 0.00063 0.00070 0.00075 0.00007 -0.00004 0.00003 0.00039 0.00028 0.00034 0.00031 0.00020 0.00026 0.00072 0.00077 0.00084 0.00076 0.00081 0.00088 0.00085 0.00090 0.00097 -0.00067 -0.00052 -0.00083 -0.00068 0.00078 0.00103 0.00094 0.00119 0.00256 0.00256 0.00249 0.00220 0.00220 0.00212 0.00235 0.00235 0.00227 0.00019 0.00008 0.00005 -0.00003 -0.00014 -0.00017 0.00015 0.00005 0.00001 0.00022 0.00028 0.00009 0.00015 -0.00021 -0.00039 -0.00006 -0.00024 -0.00044 -0.00033 -0.00069 -0.00058 0.00027 0.00059 0.00052 0.00084 -0.00007 0.00003 -0.00012 -0.00002 0.00036 0.00028 0.00026 0.00017 -0.00007 -0.00007 0.00011 0.00012 -0.00015 -0.00015 -0.00046 -0.00047 0.00001 0.00000 -0.00009 -0.00010 0.00012 -0.00004 0.00021 0.00005 0.00008 0.00010 0.00008 0.00010 -0.00018 -0.00003 -0.00018 -0.00002 3.45102 2.67893 2.83265 2.84627 2.84195 2.80880 2.62746 1.98667 2.58685 2.59130 2.93105 2.92298 2.10075 2.93963 2.09065 2.09629 2.92099 2.09319 2.09310 2.11170 2.08504 2.08861 2.08881 2.08330 2.73497 2.74384 2.90786 2.11301 2.08806 2.91076 2.11272 2.08419 2.76634 2.71861 2.75019 2.71111 2.72557 2.72300 2.08836 2.08357 2.08538 2.08666 2.08799 2.08634 2.63277 2.06051 2.61657 2.06221 2.61320 2.06453 2.62996 2.06666 2.69822 2.06603 2.68950 2.06686 1.90358 1.95332 1.93009 2.24235 1.97970 2.05480 2.04018 1.90225 1.94641 1.93942 1.92460 1.84835 1.90042 2.02192 1.85340 1.89876 1.90440 1.92081 1.85658 1.99848 1.90455 1.91788 1.85790 1.93313 1.84441 1.99479 1.91985 1.89037 1.91080 1.87764 1.86546 1.92104 1.92295 1.95544 1.89361 1.88584 1.88333 2.18460 2.06022 2.03797 2.01080 1.90931 1.86994 1.90882 1.89388 1.86536 2.00195 1.92235 1.86783 1.90840 1.89096 1.86703 2.06836 2.16678 2.04666 2.08437 2.13328 2.06517 2.17342 2.02486 2.08443 2.16051 2.04331 2.07921 1.90359 1.94621 1.96636 1.88183 1.87260 1.89002 1.90558 1.94365 1.97333 1.87326 1.87545 1.88877 2.13689 2.09463 2.05154 2.08560 2.11494 2.08254 2.09331 2.04653 2.14320 2.12228 2.03773 2.12316 2.07369 2.11208 2.09740 2.07133 2.05397 2.15780 2.09401 2.05961 2.12949 2.05454 2.13489 2.09359 1.35221 -0.80533 -2.83839 -2.78967 1.33598 -0.69708 -3.08537 1.03945 -0.97658 1.04263 -1.11573 -3.13176 1.01535 -1.14630 3.11332 3.14152 0.97986 -1.04370 2.91088 0.78198 -1.34192 -0.10571 -2.23461 1.92468 0.64266 -2.53033 -2.62854 0.48166 0.02633 3.13433 0.02469 -3.13553 1.15323 -3.01284 -1.02081 -2.98791 -0.87079 1.12124 -0.93458 1.18254 -3.10862 1.09271 -3.10292 -1.00604 -1.02324 1.06431 -3.12199 -3.04415 -0.95660 1.14028 -1.81315 2.39009 0.37530 2.38046 0.30051 -1.71428 0.34946 -1.73048 2.53791 1.17551 -2.94528 -0.92419 -3.00173 -0.83933 1.18176 -1.00492 1.15747 -3.10462 3.12684 0.04342 0.01629 -3.06713 -3.08344 0.08751 0.02941 -3.08282 3.00462 0.92829 -1.20124 -1.11995 3.08691 0.95738 0.90892 -1.16741 2.98624 2.88338 0.81794 -1.31313 -1.23075 2.98700 0.85593 0.79826 -1.26718 2.88494 -0.04729 3.12896 3.04014 -0.06679 3.13085 0.00677 0.04676 -3.07732 -0.05335 3.10723 3.06003 -0.06258 -3.11291 0.04379 0.05773 -3.06875 -3.06896 0.05510 0.04085 -3.11827 -3.09704 0.03769 0.02683 -3.12162 0.00072 -3.13667 3.12521 -0.01218 3.13956 -0.01682 -0.01685 3.10995 3.13656 0.00854 0.01351 -3.11451 0.01444 3.13653 -3.11997 0.00213 3.12494 -0.02997 -0.02082 3.10746 3.10673 -0.01584 -0.02020 3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000027 0.007485 0.001360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.476999e-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 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 27 26 25 9 12 13 6 11 35 16 17 7 10 28 8 29 30 9 31 32 33 34 36 37 38 14 15 18 39 40 19 41 42 16 20 17 21 22 23 43 44 45 46 47 48 24 49 25 50 26 51 27 52 26 53 27 54 1.8263 1.4177 1.4989 1.5061 1.5039 1.4865 1.3904 1.0511 1.3689 1.3713 1.5511 1.5469 1.1117 1.5557 1.1063 1.1093 1.5457 1.1076 1.1076 1.1175 1.1033 1.1052 1.1053 1.1024 1.4472 1.452 1.5389 1.1182 1.1049 1.5404 1.118 1.1029 1.4638 1.4386 1.4554 1.4346 1.4423 1.4409 1.1051 1.1026 1.1035 1.1042 1.1049 1.104 1.3933 1.0904 1.3847 1.0913 1.3829 1.0925 1.3918 1.0936 1.4279 1.0933 1.4232 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 9 9 12 6 6 11 16 4 4 4 7 7 10 6 6 6 8 8 29 7 7 7 9 9 31 3 3 3 8 8 33 6 6 6 36 36 37 4 4 14 3 3 3 18 18 39 3 3 3 19 19 41 11 11 16 11 11 17 5 5 14 5 5 15 12 12 12 43 43 44 13 13 13 46 46 47 14 14 24 15 15 25 16 16 26 17 17 27 20 20 26 2 2 21 1 1 22 23 23 25 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 13 11 35 35 17 7 10 28 10 28 28 8 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 36 37 38 37 38 38 14 15 15 18 39 40 39 40 40 19 41 42 41 42 42 16 20 20 17 21 21 14 22 22 15 23 23 43 44 45 44 45 45 46 47 48 47 48 48 24 49 49 25 50 50 26 51 51 27 52 52 26 53 53 21 27 27 22 24 24 25 54 54 109.0757 111.9089 110.6011 128.4856 113.4281 117.714 116.8934 108.9841 111.534 111.1097 110.2758 105.9137 108.8753 115.8544 106.2001 108.7824 109.1179 110.0454 106.3729 114.5071 109.1234 109.8922 106.4436 110.7569 105.677 114.2944 110.0021 108.3114 109.4711 107.5871 106.881 110.0628 110.1652 112.0352 108.5013 108.0603 107.9126 125.1461 118.0584 116.7724 115.2081 109.4078 107.1391 109.375 108.4982 106.8724 114.7074 110.1477 107.0222 109.3465 108.3313 106.9687 118.5155 124.129 117.2766 119.4164 122.2348 118.3285 124.5213 116.0267 119.4246 123.792 117.0712 119.1285 109.0749 111.5048 112.6623 107.8196 107.2924 108.2904 109.1832 111.3553 113.0616 107.3276 107.4619 108.2222 122.4286 120.0114 117.5525 119.4943 121.2001 119.3002 119.9348 117.2602 122.7968 121.6007 116.7506 121.6475 118.8097 121.0135 120.1763 118.6711 117.6881 123.6356 119.9735 118.0053 122.0167 117.7131 122.3194 119.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 11 11 11 35 35 35 6 6 35 35 17 17 16 16 4 4 4 10 10 10 28 28 28 4 4 4 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 4 4 15 15 4 4 14 14 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 11 11 20 20 11 11 16 16 11 11 21 21 11 11 17 17 5 5 14 14 5 5 15 15 14 14 49 49 15 15 50 50 16 16 51 51 17 17 52 52 20 20 53 53 2 2 21 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 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 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 11 11 11 11 16 16 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 8 33 34 8 33 34 18 39 40 18 39 40 19 41 42 19 41 42 7 10 28 7 10 28 14 15 14 15 14 22 15 23 8 29 30 8 29 30 8 29 30 36 37 38 36 37 38 36 37 38 9 31 32 9 31 32 9 31 32 3 33 34 3 33 34 3 33 34 16 20 16 20 17 21 17 21 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 5 22 5 22 24 49 24 49 5 23 5 23 25 50 25 50 26 51 26 51 27 52 27 52 26 53 26 53 2 27 2 27 1 24 1 24 25 54 25 54 1 22 1 22 23 54 23 77.4551 -46.1529 -162.6387 -159.8366 76.5553 -39.9304 -176.7712 59.5453 -55.9651 59.7401 -63.9433 -179.4538 58.2163 -65.649 178.4103 180.053 56.1877 -59.753 166.6891 44.7026 -76.9751 -6.061 -128.0475 110.2748 36.8719 -144.9365 -150.6439 27.5478 1.4904 179.5689 1.4263 -179.6345 66.0933 -172.5893 -58.4561 -171.1619 -49.8445 64.2887 -53.5194 67.7981 -178.0687 62.5841 -177.8116 -57.6722 -58.6538 60.9504 -178.9102 -174.4531 -54.8489 65.2905 -103.8899 136.9444 21.5017 136.368 17.2023 -98.2404 20.005 -99.1607 145.3966 67.3105 -168.7963 -53.0004 -172.0296 -48.1364 67.6595 -57.6265 66.2667 -177.9373 179.1934 2.5175 0.9809 -175.695 -176.7126 4.955 1.6312 -176.7012 172.0049 53.0401 -68.9686 -64.2943 176.7409 54.7321 51.9424 -67.0224 170.9688 165.1944 46.8595 -75.2393 -70.5151 171.15 49.0511 45.728 -72.6068 165.2943 -2.7222 179.2602 174.1822 -3.8354 179.3961 0.4102 2.6824 -176.3036 -3.0317 178.0497 175.3659 -3.5528 -178.3723 2.4752 3.2779 -175.8745 -175.8348 3.1553 2.3476 -178.6623 -177.4684 2.1438 1.5224 -178.8654 0.0456 -179.7142 179.0552 -0.7046 179.8922 -0.9549 -0.9391 178.2138 179.7108 0.4898 0.7788 -178.4422 0.8204 179.7125 -178.7728 0.1193 179.041 -1.7232 -1.1972 178.0386 178.0131 -0.9062 -1.1475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.7069031999997 AuxInfo=1/0/N:18,19,10,12,13,8,7,24,27,20,23,9,22,21,6,26,25,14,15,17,16,11,1,2,4,5,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2/rA:54ClFNNN2CCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s6;s4;s3;s3;s11;s11;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s20;s2s21;s1s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s10;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2489710 0.1175425 0.0899737 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -7.3209 1.3224 -0.2872 7.4449 -165.8904 -166.8373 -167.1360 -11.1611 0.3441 -3.7520 0.7308 -0.2160 -0.5148 -11.1611 0.3441 -3.7520 2.4317 -19.5015 29.2686 36.3822 -41.5378 13.1305 24.9236 -7.1195 11.1306 2.1326 -8861.3204 -5360.6437 -1325.5814 -1220.9978 81.6314 -1320.1439 311.2913 69.4086 366.0093 -2481.8421 -1712.5407 -1151.4487 109.5807 59.5787 -371.2372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.7069031999997 AuxInfo=1/0/N:18,19,10,12,13,8,7,24,27,20,23,9,22,21,6,26,25,14,15,17,16,11,1,2,4,5,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2/rA:54ClFNNN2CCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s6;s4;s3;s3;s11;s11;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s20;s2s21;s1s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s10;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454940 0.1155585 0.0902128 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= 316 316 316 316 316 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 121925 LenC2= 20976 LenP2D= 64424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.80D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 316 316 316 316 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1576.64609036001 -1576.76596803843 -0.119877678419 -1576.98117905626 -0.215211017836 -1574.00561299672 2.975566059545 -1576.75112529340 -2.745512296683 -1577.09658997689 -0.345464683491 -1577.11536594877 -0.018775971872 -1577.12210840332 -0.006742454556 -1577.12285851944 -0.000750116118 -1577.12287195667 -0.000013437229 -1577.12287752687 -0.000005570204 -1577.12311350019 -0.000235973316 -1577.12313118177 -0.000017681584 -1577.12312903399 0.000002147786 -1577.12313134997 -0.000002315988 -1577.12313143379 -0.000000083812 -1577.12313143570 -0.000000001910 -1577.12313143594 -0.000000000244 -1577.12313143596 -0.000000000020 -1577.12313144 19 1.571078057166e+03 -9.089190302654e+03 3.243399310250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. -2.88025778e+00 5.20260908e-01 -1.12973790e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036150582 0.027016678 0.000715683 -0.044773168 -0.040487960 -0.000471488 -0.011622754 -0.000818672 0.004572077 -0.010301787 0.003990776 -0.002545067 0.011335007 -0.006322526 0.001756775 -0.000525435 0.000743395 0.002592964 0.003495290 0.003353746 -0.003644644 -0.008618823 0.005582679 0.004277920 0.001411322 0.000169189 -0.000873433 0.009568907 0.001532478 -0.002936423 -0.005436438 -0.005979426 0.002591706 0.006189289 0.005344674 -0.004223598 0.009227960 -0.003269560 0.001787524 -0.002401213 0.003296615 0.000286572 -0.005362433 0.000662472 -0.002114869 0.011169547 -0.002809057 0.000307142 0.014630689 -0.004642706 0.002995051 0.005493984 0.000278221 0.002309742 0.000674577 -0.004546926 -0.002342411 -0.021184584 -0.004274116 -0.001135196 -0.002070276 0.020457432 -0.005048802 -0.007079077 -0.023248026 0.000825056 0.014674153 0.019551419 -0.000883604 0.011614473 0.006103388 0.001743786 0.038574374 0.016908565 0.003127289 -0.023278303 0.000457237 -0.001954709 -0.015892452 -0.010177287 -0.000338907 -0.012982963 -0.009152362 -0.009927038 0.003255011 -0.000070903 0.000527197 0.002939056 -0.000985509 0.000940083 -0.001085401 -0.000287366 0.000254380 -0.001114360 -0.001101063 -0.001687546 -0.000480075 -0.002739792 0.004601024 0.003180879 0.001339570 0.003432248 0.001904309 0.008897378 0.002350233 -0.004315943 -0.005322578 -0.000561879 -0.002749397 0.006433365 -0.002046218 0.002598626 0.000677572 0.000930177 -0.004070688 -0.000740373 -0.001477469 -0.001637987 -0.005099838 -0.001003440 -0.002567903 0.002710098 0.001439191 -0.002938819 0.004989996 -0.005032216 -0.000166819 0.000783330 0.006646655 0.000738632 0.002025328 -0.000949000 -0.000965614 -0.004018975 0.001226801 -0.002595889 -0.005250441 -0.001028118 -0.001598204 -0.000958277 -0.001297809 -0.003859141 0.003529567 -0.003741573 0.009434341 0.000840868 0.001182244 0.005551526 -0.006759392 0.003272595 -0.000464024 -0.000723852 0.000574368 0.000634103 0.001246617 -0.000233315 -0.001030075 0.003973155 0.000030186 -0.001276592 -0.003108825 0.000202104 0.044773168 0.009039369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1577.14602674613 -1577.14602740177 -0.000000655640 -1577.14602776124 -0.000000359478 -1577.14602855418 -0.000000792938 -1577.14660082394 -0.000572269762 -1577.14660502794 -0.000004203996 -1577.14659039579 0.000014632144 -1577.14661171004 -0.000021314248 -1577.14661244566 -0.000000735616 -1577.14661244712 -0.000000001464 -1577.14661244746 -0.000000000336 -1577.14661244749 -0.000000000034 -1577.14661244754 -0.000000000048 -1577.14661245 13 1.570133126936e+03 -9.051848942354e+03 3.225293352333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696593 -24.272122 -14.016636 -14.011087 -13.979876 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-0.038854 -0.008621 -0.005819 0.013638 0.045747 0.059040 0.063153 0.067509 0.069057 0.080372 0.084783 0.091453 0.095637 0.097914 0.106877 0.107945 0.110992 0.121201 0.123815 0.127220 0.130801 0.132971 0.134802 0.141827 0.146231 0.147647 0.153086 0.153781 0.158846 0.162870 0.164035 0.167302 0.170908 0.176898 0.177006 0.179295 0.184698 0.188813 0.192558 0.194022 0.200022 0.204720 0.211423 0.216949 0.220594 0.226311 0.229173 0.231278 0.238347 0.245896 0.256902 0.258715 0.260962 0.263856 0.271183 0.275640 0.280029 0.282699 0.287340 0.292217 0.295214 0.301307 0.304505 0.309713 0.319406 0.324248 0.327045 0.332646 0.334644 0.337478 0.340809 0.342631 0.350003 0.351617 0.357466 0.364238 0.364799 0.366992 0.369388 0.374348 0.379086 0.382273 0.386706 0.391794 0.395328 0.402392 0.410888 0.413081 0.415834 0.420274 0.425419 0.429824 0.436569 0.438938 0.446876 0.457094 0.459041 0.466939 0.470329 0.480541 0.486378 0.490549 0.495907 0.499902 0.501802 0.516409 0.519678 0.532654 0.535210 0.542698 0.552112 0.560736 0.572019 0.582265 0.596115 0.610025 0.617774 0.626115 0.642359 0.648798 0.659830 0.662288 0.678546 0.685135 0.693304 0.711436 0.719961 0.740301 0.747634 0.754583 0.769467 0.786810 0.800876 0.815087 0.825513 0.844922 0.858259 0.865668 0.876133 0.893742 0.907224 0.910003 0.923659 0.933440 0.936302 0.949680 0.954863 0.965445 0.966878 0.972464 0.981711 0.999307 1.007278 1.014092 1.016285 1.022074 1.028682 1.043427 1.050474 1.056700 1.070709 1.076268 1.084849 1.091758 1.120289 1.124978 1.134912 1.139530 1.149744 1.154687 1.163966 1.166721 1.175424 1.184830 1.197121 1.212592 1.228968 1.247257 1.267061 1.272955 1.279540 1.292526 1.298244 1.312689 1.339699 1.370702 1.392588 1.426107 1.432080 1.439270 1.473254 1.491726 1.520560 1.611107 1.694035 1.956491 5.881492 5.915567 5.918349 8.818968 22.258736 22.431946 22.480662 22.505236 22.509044 22.557290 22.563984 22.566844 22.574201 22.611259 22.628716 22.637612 22.643699 22.648738 22.666318 22.673471 22.693786 22.707511 22.710791 22.765933 22.786896 22.794751 31.529093 31.594578 31.604385 52.997120 217.721304 137.016893 37.168050 22.050209 22.044910 22.045219 15.956745 15.955414 15.956100 15.960390 15.953576 15.953412 15.957927 15.958664 15.958727 15.952672 15.953134 15.954269 15.953453 15.954523 15.951915 15.957616 15.954036 15.956962 15.952860 15.956694 15.955946 15.956402 21.398093 20.479165 20.497405 20.497572 3.676567 1.727147 1.729874 1.825411 1.939615 1.756339 1.863863 1.762023 1.570792 1.388556 1.707750 1.565439 1.869759 1.527384 1.796768 1.446503 1.647626 1.397375 1.816628 1.436583 1.410718 1.503805 1.430460 1.368693 1.531162 1.864319 1.279988 1.223191 2.057883 1.336536 1.208278 1.139322 1.114069 1.415452 1.382884 1.194426 0.994281 1.563341 1.642156 1.475586 1.333979 1.300442 1.221331 1.360051 1.736590 1.117967 1.183560 1.297767 1.794735 1.230052 1.272935 1.264332 1.245000 1.382875 1.291545 1.862645 1.380274 1.181741 2.154437 1.418345 1.341867 1.413716 1.441179 1.333736 1.687138 2.357112 1.384478 1.368278 1.672098 1.872579 1.726681 1.629597 1.559699 1.599100 1.494307 2.660452 1.675062 1.764345 2.461573 1.081422 1.160355 1.280552 1.163557 1.463876 1.187362 1.603760 1.502565 1.272242 1.211343 1.239078 1.307924 1.465325 1.114757 1.286399 1.380395 1.447760 1.285252 1.268993 1.443735 1.230054 1.387781 1.449232 1.394317 1.308048 1.291292 1.327059 1.138784 1.378109 1.278243 1.377171 1.336100 1.230783 1.336665 1.225125 1.323935 1.466121 1.348095 1.386257 1.556866 1.460588 1.477273 1.633513 1.415493 1.660501 1.601893 1.694979 1.344630 1.629273 1.369740 1.595332 1.369477 1.543152 1.396429 1.510837 1.554785 1.749591 1.507016 1.683511 1.618413 1.603733 1.575731 1.907127 1.482943 1.668189 1.687197 2.032935 2.018938 1.789777 1.736566 1.738717 2.120592 2.012928 1.750313 1.782409 1.791875 2.310549 1.813624 1.972821 2.093641 1.980462 1.992407 2.370593 2.067061 2.079647 1.816569 1.898036 2.099749 1.912760 2.094562 2.294618 2.163254 2.033618 2.221686 2.009014 2.103837 2.006760 2.401412 2.133491 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57.392543 57.390766 57.382599 57.404529 57.401902 57.401113 57.398685 57.386792 57.379349 80.069925 80.067199 80.070346 135.433873 561.926446 1.570133126936D+03 PT25758.900S 2017-10-25T00:48:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22405 0.97429 1.01000 1.08637 0.92271 1.79058 1.79628 1.80218 0.22780 0.22742 0.22770 0.77415 0.84588 0.91260 0.68258 0.80141 0.96744 1.13091 0.86138 1.02231 0.90662 1.26312 1.29135 1.39538 0.39804 0.40964 0.49794 1.15954 0.83075 0.83566 0.79711 1.10978 0.89629 0.96285 0.33460 0.06460 0.15963 1.15911 0.83108 0.80989 0.79352 0.97815 1.01324 1.12095 0.12497 0.22542 0.40351 1.15969 0.83031 0.87811 0.77191 1.11130 0.94933 0.88467 0.22872 -0.06224 0.29160 1.17441 0.81410 0.73454 0.55018 0.88929 0.82069 0.85958 0.04505 0.07302 0.06880 1.17428 0.81412 0.72192 0.65827 0.85699 0.92740 0.88313 0.09462 0.22024 0.11637 1.17427 0.81417 0.72304 0.63316 0.90193 0.88426 0.88098 0.12421 0.13877 0.12740 1.17437 0.81416 0.73313 0.63599 0.86357 0.83324 0.92196 0.14587 0.05844 0.20087 1.17421 0.81424 0.72465 0.69205 0.93191 0.92827 0.86838 0.22519 0.22664 0.13752 1.17435 0.81376 0.76117 0.33902 0.86406 0.93306 0.78189 -0.03640 -0.10458 0.17932 1.17436 0.81422 0.73353 0.61411 0.91109 0.92694 0.78331 0.13105 0.16216 0.06455 1.17434 0.81423 0.73304 0.61742 0.91400 0.81108 0.89997 0.18086 0.08299 0.09605 1.17422 0.81381 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0.43894 0.44688 0.45709 0.45904 0.46694 0.47033 0.48054 0.48638 0.49055 0.49591 0.49990 0.50180 0.51641 0.51968 0.53265 0.53521 0.54270 0.55211 0.56074 0.57202 0.58227 0.59612 0.61002 0.61777 0.62611 0.64236 0.64880 0.65983 0.66229 0.67855 0.68514 0.69330 0.71144 0.71996 0.74030 0.74763 0.75458 0.76947 0.78681 0.80088 0.81509 0.82551 0.84492 0.85826 0.86567 0.87613 0.89374 0.90722 0.91000 0.92366 0.93344 0.93630 0.94968 0.95486 0.96545 0.96688 0.97246 0.98171 0.99931 1.00728 1.01409 1.01628 1.02207 1.02868 1.04343 1.05047 1.05670 1.07071 1.07627 1.08485 1.09176 1.12029 1.12498 1.13491 1.13953 1.14974 1.15469 1.16397 1.16672 1.17542 1.18483 1.19712 1.21259 1.22897 1.24726 1.26706 1.27295 1.27954 1.29253 1.29824 1.31269 1.33970 1.37070 1.39259 1.42611 1.43208 1.43927 1.47325 1.49173 1.52056 1.61111 1.69404 1.95649 5.88149 5.91557 5.91835 8.81897 22.25874 22.43195 22.48066 22.50524 22.50904 22.55729 22.56398 22.56684 22.57420 22.61126 22.62872 22.63761 22.64370 22.64874 22.66632 22.67347 22.69379 22.70751 22.71079 22.76593 22.78690 22.79475 31.52909 31.59458 31.60439 52.99712 217.72130 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 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22402 0.97458 1.01036 1.08754 0.92704 1.78935 1.79625 1.80197 0.22838 0.22782 0.22798 0.75229 0.84054 0.90679 0.71041 0.83798 0.97537 1.13098 0.86134 1.02433 0.91901 1.24160 1.28526 1.38907 0.42161 0.43633 0.50619 1.15951 0.83078 0.83072 0.80149 1.08371 0.90085 0.98923 0.31237 0.07753 0.19749 1.15911 0.83107 0.80763 0.80526 0.97390 1.03304 1.10266 0.13584 0.23662 0.38843 1.15974 0.83025 0.88205 0.78486 1.09050 0.94682 0.88988 0.22042 -0.04983 0.29515 1.17440 0.81413 0.73426 0.54749 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0.51044 0.23249 0.51259 0.26522 0.50812 0.25360 0.51044 0.27004 0.51297 0.27497 0.52011 0.25529 0.51168 0.23423 0.50801 0.20270 0.51153 0.21946 0.51246 0.23419 0.50972 0.23371 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 54 Cl F N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.062494 -0.215721 -0.183676 -0.473563 -0.049833 -0.042981 -0.433776 -0.425476 -0.345799 -0.710630 0.281482 -0.302352 -0.315066 0.254966 0.260802 -0.092995 -0.115298 -0.718226 -0.716390 -0.288811 -0.511245 -0.301395 -0.284322 -0.297579 0.297956 -0.110865 -0.390571 0.195951 0.204040 0.208667 0.207674 0.213695 0.197025 0.221954 0.383491 0.221171 0.214522 0.257618 0.192158 0.218608 0.195510 0.245682 0.220037 0.257076 0.222191 0.238272 0.219526 0.212066 0.224601 0.254087 0.289292 0.269008 0.253355 0.256577 0.00000 -2.94914049e+00 5.75218548e-01 -8.68920874e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4960 1.4621 -0.2209 7.6404 -167.6259 -168.6111 -167.7921 -13.3150 -1.6027 -6.1010 0.3838 -0.6014 0.2176 -13.3150 -1.6027 -6.1010 -13.9098 -12.1709 16.5682 34.7604 -45.1735 2.6305 23.5206 -3.4864 10.1369 3.4540 -8895.4015 -5434.3266 -1406.6587 -1303.7500 -169.8843 -1380.0608 41.4040 -177.9266 132.3596 -2526.7087 -1730.3389 -1184.8948 2.7122 -60.2230 -389.9087 0 -1577.1466124 4.13E-9 2.688E-5 0.2853347,-0.4471299,0.1617952,-9.8993637,-1.1915398,-4.5359163 C01 [X(C22H27Cl1F1N3)] -2.9491405 0.5752185 -0.0868921 @ -0.000036446 -0.000011031 -0.000005007 0.000058408 0.000032255 0.000017276 -0.000031886 -0.000049653 -0.000048939 0.000057066 -0.000011616 -0.000050761 -0.000003309 -0.000005851 -0.000005963 -0.000000097 0.000012057 0.000042840 -0.000033074 -0.000026387 0.000021472 0.000011695 0.000044110 -0.000026725 -0.000031180 0.000018663 0.000020891 -0.000048127 -0.000012521 0.000038023 -0.000021678 0.000037442 -0.000000090 0.000062266 -0.000012718 0.000077692 0.000004281 -0.000028779 0.000008362 0.000000891 0.000006762 -0.000022366 0.000037402 0.000027571 0.000022891 0.000000000 0.000010055 -0.000000411 -0.000005537 0.000029567 -0.000004597 -0.000035477 0.000016298 -0.000024495 0.000022054 0.000014646 0.000028223 0.000061616 0.000045005 0.000028960 0.000004427 -0.000111070 -0.000019549 -0.000028969 0.000014994 -0.000000922 -0.000023336 -0.000046866 0.000002064 -0.000045184 -0.000037542 -0.000009560 -0.000083249 0.000019410 -0.000033042 0.000061746 0.000028060 0.000013252 0.000066069 0.000044591 0.000006200 -0.000023467 -0.000018222 -0.000017342 0.000003881 0.000007373 0.000003060 -0.000003034 -0.000007285 -0.000022929 0.000004750 0.000004156 0.000004832 0.000017174 0.000001287 -0.000010177 -0.000006427 -0.000018865 -0.000011517 0.000010413 -0.000007517 -0.000006068 -0.000089731 -0.000038272 0.000011327 0.000006457 0.000002789 -0.000003793 0.000009261 0.000001271 -0.000016654 -0.000002093 0.000006252 -0.000007184 0.000007016 -0.000007957 -0.000003211 -0.000007281 -0.000005221 -0.000007683 0.000006706 0.000002736 -0.000011411 0.000008966 -0.000002082 0.000016218 -0.000020573 -0.000001194 0.000006759 -0.000004273 0.000004844 0.000021130 0.000009540 -0.000007637 -0.000010243 -0.000002169 -0.000008445 -0.000010147 -0.000004342 0.000007659 -0.000009375 -0.000002606 -0.000006706 -0.000002357 0.000027246 0.000000274 0.000018592 0.000028917 0.000033919 -0.000014108 0.000003135 0.000001676 0.000003894 0.000003573 0.000003340 -0.000001791 0.000000138 0.000008555 0.000006699 -0.000001547 -0.000004178 -0.000002233 360.7069031999997 AuxInfo=1/0/N:18,19,10,12,13,8,7,24,27,20,23,9,22,21,6,26,25,14,15,17,16,11,1,2,4,5,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2/rA:54ClFNNN2CCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s6;s4;s3;s3;s11;s11;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s20;s2s21;s1s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s10;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000188945 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27ClFN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.7069031999997 0 1 AuxInfo=1/0/N:18,19,10,12,13,8,7,24,27,20,23,9,22,21,6,26,25,14,15,17,16,11,1,2,4,5,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2/rA:54ClFNNN2CCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s6;s4;s3;s3;s11;s11;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s20;s2s21;s1s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s10;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31729.inp" -scrdir="/scratch/" chk=000188945-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 000188945 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 35 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000367 0.000076 0.085858 0.023374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.720554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2679.2758023114 332 768 332 103 103 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 54 54 54 1.00e+00 60 F C22H27ClFN3 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 0 360.7069031999997 AuxInfo=1/0/N:18,19,10,12,13,8,7,24,27,20,23,9,22,21,6,26,25,14,15,17,16,11,1,2,4,5,3/E:(1,2)(4,5)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2/rA:54ClFNNN2CCCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s6;s4;s3;s3;s11;s11;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s20;s2s21;s1s22s24;s23s25;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s10;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454940 0.1155585 0.0902128 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= 24310 NPrTT= 121925 LenC2= 20976 LenP2D= 64424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.80D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 316 316 316 316 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1576.69966527283 -1576.80851327581 -0.108848002979 -1577.00933680586 -0.200823530055 -1574.06022935843 2.949107447434 -1576.75759054986 -2.697361191429 -1577.11769355466 -0.360103004796 -1577.13892019120 -0.021226636540 -1577.14564851722 -0.006728326025 -1577.14641940121 -0.000770883993 -1577.14643543661 -0.000016035397 -1577.14644137277 -0.000005936157 -1577.14658534425 -0.000143971483 -1577.14659926777 -0.000013923520 -1577.14659652620 0.000002741572 -1577.14659946454 -0.000002938340 -1577.14659958104 -0.000000116502 -1577.14659958367 -0.000000002633 -1577.14659958389 -0.000000000214 -1577.14659958383 0.000000000055 -1577.14659958 19 1.570132914229e+03 -9.051848045872e+03 3.225292729748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523220 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= 770000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 1.10D+03 2.20D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 3.04D+02 2.40D+00. 162 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.43D+00 1.32D-01. 162 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.48D-03 5.72D-03. 91 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 2.99D-07 3.89D-05. 12 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 4.35D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 8.40D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 753 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.396 30.048 323.856 -21.811 3.988 169.806 775.416 61.989 705.964 -70.753 5.090 271.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13791.100S 2017-10-25T01:46:35.000+02:00 -100.69662 -24.27212 -14.01663 -14.01110 -13.97988 -9.98724 -9.96600 -9.96351 -9.95225 -9.94314 -9.94064 -9.93380 -9.93184 -9.93104 -9.92547 -9.92387 -9.91947 -9.91707 -9.91669 -9.91515 -9.91203 -9.91156 -9.91067 -9.90803 -9.89664 -9.89256 -9.89061 -9.17563 -7.00131 -6.98777 -6.98733 -1.09778 -0.86908 -0.85424 -0.84700 -0.80105 -0.77886 -0.75485 -0.73995 -0.71169 -0.69885 -0.69276 -0.68839 -0.67534 -0.66111 -0.65530 -0.61948 -0.60167 -0.57473 -0.57159 -0.56917 -0.55097 -0.54686 -0.53093 -0.51186 -0.50559 -0.49002 -0.47453 -0.45123 -0.44490 -0.43909 -0.43632 -0.43538 -0.42829 -0.42383 -0.41328 -0.40782 -0.40315 -0.39256 -0.39071 -0.38955 -0.38707 -0.38254 -0.37374 -0.36955 -0.36712 -0.35904 -0.35103 -0.34599 -0.34329 -0.33772 -0.33582 -0.33234 -0.33038 -0.32774 -0.32350 -0.32225 -0.31712 -0.31098 -0.30541 -0.30029 -0.29594 -0.29541 -0.29405 -0.28757 -0.26413 -0.26256 -0.23337 -0.22497 -0.21402 -0.19969 -0.19849 -0.17025 -0.09503 -0.04984 -0.03886 -0.00863 -0.00583 0.01363 0.04576 0.05904 0.06315 0.06750 0.06906 0.08037 0.08479 0.09145 0.09563 0.09792 0.10688 0.10794 0.11099 0.12119 0.12380 0.12722 0.13078 0.13297 0.13479 0.14183 0.14624 0.14763 0.15309 0.15379 0.15885 0.16288 0.16402 0.16728 0.17090 0.17690 0.17700 0.17928 0.18470 0.18881 0.19256 0.19403 0.19999 0.20473 0.21143 0.21697 0.22060 0.22631 0.22917 0.23119 0.23832 0.24591 0.25686 0.25871 0.26095 0.26385 0.27117 0.27563 0.28001 0.28270 0.28734 0.29219 0.29521 0.30125 0.30449 0.30970 0.31940 0.32426 0.32704 0.33264 0.33463 0.33748 0.34082 0.34262 0.34999 0.35159 0.35744 0.36423 0.36480 0.36699 0.36937 0.37435 0.37905 0.38225 0.38671 0.39180 0.39533 0.40241 0.41086 0.41307 0.41583 0.42026 0.42542 0.42980 0.43658 0.43894 0.44687 0.45709 0.45903 0.46692 0.47033 0.48049 0.48637 0.49058 0.49589 0.49988 0.50180 0.51638 0.51968 0.53265 0.53521 0.54268 0.55210 0.56073 0.57199 0.58223 0.59608 0.61000 0.61777 0.62610 0.64237 0.64879 0.65986 0.66231 0.67854 0.68510 0.69329 0.71147 0.71997 0.74025 0.74761 0.75454 0.76946 0.78680 0.80093 0.81510 0.82550 0.84489 0.85826 0.86568 0.87613 0.89372 0.90722 0.91001 0.92365 0.93344 0.93630 0.94968 0.95486 0.96542 0.96686 0.97247 0.98168 0.99931 1.00726 1.01407 1.01627 1.02208 1.02868 1.04341 1.05047 1.05670 1.07069 1.07626 1.08484 1.09177 1.12029 1.12495 1.13489 1.13947 1.14970 1.15469 1.16395 1.16670 1.17542 1.18483 1.19712 1.21259 1.22896 1.24717 1.26705 1.27291 1.27950 1.29246 1.29824 1.31268 1.33968 1.37069 1.39258 1.42612 1.43208 1.43927 1.47323 1.49175 1.52053 1.61116 1.69403 1.95650 5.88143 5.91554 5.91833 8.81892 22.25873 22.43194 22.48066 22.50523 22.50905 22.55728 22.56399 22.56684 22.57420 22.61125 22.62872 22.63761 22.64370 22.64874 22.66632 22.67347 22.69379 22.70750 22.71078 22.76593 22.78689 22.79475 31.52910 31.59458 31.60438 52.99712 217.72128 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 54 Cl F N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.062497 -0.215731 -0.183504 -0.473293 -0.049833 -0.043256 -0.433805 -0.425497 -0.345641 -0.710416 0.280880 -0.302545 -0.315205 0.255059 0.260783 -0.093028 -0.115140 -0.718042 -0.716463 -0.288810 -0.511259 -0.301294 -0.284394 -0.297503 0.298028 -0.110910 -0.390541 0.195984 0.204033 0.208678 0.207687 0.213715 0.197022 0.221871 0.383350 0.221131 0.214498 0.257628 0.192194 0.218629 0.195547 0.245688 0.220015 0.257040 0.222149 0.238302 0.219555 0.212090 0.224795 0.254020 0.289278 0.269022 0.253375 0.256562 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 Cl F N N N C C C C C C C C C C C C C C C C C C C C C C -0.062497 -0.215731 -0.183504 -0.089942 -0.049833 0.152728 -0.021094 -0.004094 0.073252 -0.017159 0.280880 0.108278 0.126030 0.255059 0.260783 -0.093028 -0.115140 -0.018838 -0.046517 -0.064016 -0.257239 -0.012016 -0.015372 -0.044128 0.298028 -0.110910 -0.133979 0.00000 2.34578203e+00 -1.86976890e+00 1.87263013e-01 4.02395569e+02 3.00480905e+01 3.23855797e+02 -2.18106120e+01 3.98828716e+00 1.69806389e+02 -14.0551 -2.8198 -0.0018 -0.0015 0.0005 6.1433 15.5529 28.8193 44.2532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0795 28.6226 44.2325 51.7092 54.3950 71.1153 78.5698 88.6435 113.7763 122.9433 130.9297 135.4393 142.3374 161.1712 195.4195 198.3404 211.3815 228.6783 238.5150 245.3175 250.6479 253.2021 274.8324 289.3037 313.4641 323.6591 337.3289 368.3363 382.6971 391.6632 400.4303 418.3436 435.0323 438.9792 470.9976 475.4013 480.3908 490.9710 503.3341 527.7691 552.4876 595.5990 605.3120 634.3445 652.6441 671.0838 691.0206 702.5352 726.0956 763.0892 766.8845 776.6923 797.1879 805.6912 816.3235 829.1379 837.0903 856.0830 866.2007 877.3809 891.3715 893.0496 901.9962 909.2824 929.8015 943.2644 946.5039 965.8610 978.3298 1005.3717 1024.6689 1056.9563 1061.6733 1069.7038 1080.9756 1089.7497 1092.4410 1095.7285 1109.1824 1117.0911 1136.4961 1139.7419 1144.9238 1170.5171 1180.1451 1190.1628 1212.4025 1220.1680 1238.1576 1244.1123 1259.2697 1273.8799 1282.1891 1286.0721 1292.9761 1296.0973 1310.2740 1336.4089 1340.2361 1346.0131 1364.4483 1369.2501 1369.9379 1376.8401 1389.6581 1391.5499 1399.0716 1403.0989 1411.5916 1441.8272 1450.5109 1454.4275 1462.0183 1465.6980 1467.9946 1470.7548 1472.9268 1475.1742 1478.6873 1482.9431 1484.0397 1488.5314 1495.4179 1510.7151 1526.4470 1555.3542 1595.4858 1619.1647 1628.1622 2879.1331 2881.2033 2888.4909 2926.0875 2977.6159 2986.6725 2987.2554 2990.5141 2996.5280 3017.2155 3029.5449 3034.0659 3043.9894 3055.3378 3063.0408 3082.2241 3084.5182 3086.3474 3090.9943 3098.5966 3103.7299 3160.3532 3165.5797 3180.8091 3181.7026 3188.9021 3195.4755 3.9665 4.5738 4.4783 5.9604 2.0244 4.6765 4.5921 2.6603 4.0789 3.1526 1.7774 4.0775 4.0202 4.1112 3.0460 1.5053 1.2597 1.5977 3.7290 3.3144 6.3103 1.9340 6.1962 5.4402 2.4800 2.6710 3.3673 5.9347 3.9088 4.5950 3.1418 4.0213 2.6008 3.6317 3.3724 5.3967 2.7521 3.0293 2.4851 5.1779 3.7009 6.1991 4.6953 7.3831 6.0247 6.4581 2.5154 6.1313 3.3196 4.6362 1.8549 2.4058 1.2652 1.9423 1.2453 2.0089 2.9607 1.5625 1.6116 1.4476 1.5337 1.8578 5.1813 2.0518 1.9168 1.5367 1.7924 1.3298 3.7782 1.6876 2.1194 2.5051 2.1345 1.8314 2.8889 1.8791 2.4487 2.2869 1.6401 2.1818 2.0793 1.7447 1.7471 2.3222 2.2916 2.6639 1.6279 1.4450 1.6439 1.8115 1.5821 1.3537 2.1567 1.1784 1.1965 1.1825 2.3763 1.3000 1.4148 1.4731 1.2879 2.3369 1.7994 1.3620 1.3491 3.8402 1.2225 1.2273 3.8168 4.0021 3.3528 1.0836 1.0837 1.1030 1.0662 1.0638 1.2367 1.1649 1.7738 1.0518 1.1529 1.0604 1.0752 5.3760 7.7710 8.1248 3.5249 1.6072 6.5248 1.0717 1.0720 1.0711 1.0819 1.0615 1.0521 1.0470 1.0369 1.0370 1.0865 1.0954 1.0920 1.0982 1.0887 1.0899 1.1000 1.0989 1.0985 1.0976 1.0986 1.0999 1.0878 1.0889 1.0931 1.0981 1.0905 1.0937 0.0002 0.0022 0.0052 0.0094 0.0035 0.0139 0.0167 0.0123 0.0311 0.0281 0.0180 0.0441 0.0480 0.0629 0.0685 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