Gaussian 09 GINC-KIMIK2227 EGARCIAP S1 opt EM64L-G09RevD.01 15-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (6D, 7F) 6-31+G(d,p) UCAM-B3LYP TD-FC 6-31+G(d,p) FOpt #p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 396.3117999999998 0 2 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:.0366,-.0115,1.2387;.0624,-1.2831,.5243;.7344,-1.4313,-.7161;-.58,-2.4405,1.0211;.7624,-2.6351,-1.3988;1.2736,-.5837,-1.1276;-.5681,-3.649,.3339;-1.1314,-2.3783,1.9542;.1053,-3.7813,-.8971;1.3347,-2.703,-2.3188;-1.1164,-4.4853,.7524;-.0044,.0098,2.7013;-.7035,1.0169,3.4093;.6474,-.976,3.4809;-.7473,1.0317,4.7989;-1.2362,1.7807,2.8511;.6009,-.9519,4.8703;1.2084,-1.7589,2.9799;-.095,.0515,5.5622;-1.3094,1.8143,5.3046;1.1223,-1.7236,5.433;.0458,1.2454,.4936;.6883,2.4042,.9845;-.5903,1.375,-.7668;.6956,3.6033,.2805;1.1993,2.3587,1.9414;-.5824,2.564,-1.4761;-1.1069,.5178,-1.1871;.0611,3.7168,-.9729;-1.0688,2.5989,-2.446;-.3591,-6.1993,-.961;-.1464,-4.9705,-3.0347;.1283,-7.4416,-1.7061;-1.4635,-6.1929,-.9459;-.0039,-6.2501,.0727;.3366,-6.252,-3.7062;-1.2369,-4.8744,-3.178;.3304,-4.1133,-3.5131;-.3367,-8.3385,-1.2867;1.2222,-7.526,-1.5986;.0206,-6.2739,-4.7532;1.4373,-6.2981,-3.6654;.1776,-4.9986,-1.6;-.2256,-7.403,-3.0841;.0851,4.9002,-1.7357;-1.1971,5.3845,-2.2704;.9131,6.0097,-1.2645;-.9507,6.4275,-3.3554;-1.8012,5.835,-1.4636;-1.7683,4.5561,-2.693;1.0852,7.0359,-2.3836;.4686,6.5029,-.3817;1.9004,5.6315,-.9827;-1.8993,6.8535,-3.6949;-.4451,5.9548,-4.2135;-.1687,7.5103,-2.8615;1.6317,7.9083,-2.0135;1.6579,6.583,-3.2095;1.1973,4.4572,.7215;-.1159,.0909,7.071;.7453,.6476,7.4656;-1.0192,.5834,7.447;-.0726,-.9164,7.4997; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-122379.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=FLUOar3m2_rad_MeButa.chk #p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p) scrf=(solvent=meth 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,70=2203,71=1,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,107=1,108=15/1 9/8=1,15=2,41=15,42=1,70=2/14 10/5=4,31=1/2 6/7=2,8=2,9=2,10=2/1 7/12=6,13=5,14=1,30=1/1,2,3,16 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=1,6=6,7=111,11=9,16=1,25=1,30=1,70=2205,71=1,72=132,74=-40,124=31/1,2,8,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,107=1,108=15/1 9/8=1,15=2,41=15,42=1,49=4,70=2/14 10/5=4,31=1/2 7/12=6,13=5,14=1,30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2/1 99//99 S1 opt 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 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 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) Berny optimization. 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 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 31 31 31 31 32 32 32 32 33 33 33 36 36 36 45 45 46 46 46 47 47 47 48 48 48 51 51 51 60 60 60 2 12 22 3 4 5 6 7 8 9 10 9 11 43 13 14 15 16 17 18 19 20 19 21 60 23 24 25 26 27 28 29 59 29 30 45 33 34 35 43 36 37 38 43 39 40 44 41 42 44 46 47 48 49 50 51 52 53 54 55 56 56 57 58 61 62 63 1.4587 1.4633 1.4612 1.4185 1.4139 1.3841 1.0856 1.3903 1.0856 1.4132 1.0857 1.4094 1.0841 1.4075 1.4157 1.4157 1.3904 1.0856 1.3904 1.0857 1.4032 1.0881 1.4035 1.0882 1.5095 1.413 1.4177 1.3906 1.0857 1.3845 1.0856 1.4094 1.0841 1.4129 1.0856 1.4081 1.5283 1.1045 1.0942 1.4622 1.5252 1.1041 1.0913 1.4711 1.0939 1.1023 1.4233 1.0939 1.1024 1.424 1.4712 1.4624 1.5251 1.104 1.0914 1.5281 1.1046 1.0942 1.0939 1.1024 1.424 1.4233 1.0939 1.1024 1.0988 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 33 33 33 34 34 35 36 36 36 37 37 38 31 31 31 39 39 40 32 32 32 41 41 42 9 9 31 33 29 29 46 45 45 45 48 48 49 45 45 45 51 51 52 46 46 46 54 54 55 47 47 47 56 56 57 48 19 19 19 61 61 62 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 43 43 43 44 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 51 51 51 51 51 51 56 60 60 60 60 60 60 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 43 43 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 60 60 23 24 24 25 26 26 27 28 28 29 59 59 29 30 30 27 45 45 34 35 43 35 43 43 37 38 43 38 43 43 39 40 44 40 44 44 41 42 44 42 44 44 31 32 32 36 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 56 57 58 57 58 58 51 61 62 63 62 63 63 120.1769 119.9954 119.8272 121.8529 122.2402 115.9068 122.1223 119.0249 118.8179 122.2793 119.064 118.6225 121.3957 118.8817 119.6802 121.1577 118.39 120.4268 117.1317 120.0247 122.8107 121.5982 121.8263 116.5751 121.5255 119.0584 119.4002 121.5179 119.0745 119.4008 121.4398 119.2385 119.318 121.4423 119.2372 119.3186 117.4987 121.2724 121.2163 122.0782 121.9526 115.9692 122.2544 119.0689 118.6758 122.1041 119.0463 118.8479 121.1517 118.4047 120.4424 121.3853 118.8653 119.7414 117.1345 122.8042 120.0313 109.2847 108.623 109.7191 108.1738 111.6014 109.3776 109.1938 109.1815 110.0965 107.8316 110.227 110.2657 110.119 109.3396 111.7571 108.7677 106.721 110.0686 110.2873 109.5748 111.2096 108.8414 106.7329 110.134 118.24 117.3372 111.1641 110.2856 117.3042 118.2081 111.1506 110.053 110.2199 110.3055 109.2192 109.1574 107.8421 109.7159 111.6171 109.3702 109.3121 108.6079 108.1553 110.3023 109.5467 111.2254 108.8524 106.7233 110.1305 111.7468 110.1264 109.3439 106.7345 110.0584 108.7632 110.2933 111.1812 111.4817 111.5096 107.1731 107.1167 108.1602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 59 59 24 24 30 30 25 25 27 27 34 34 34 35 35 35 43 43 43 33 33 34 34 35 35 37 37 37 38 38 38 43 43 43 36 36 37 37 38 38 31 39 40 32 41 42 29 29 29 47 47 47 29 29 29 46 46 46 45 45 45 49 49 49 50 50 50 45 45 45 52 52 52 53 53 53 46 54 55 47 57 58 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 36 36 36 45 45 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 48 48 48 51 51 51 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 43 43 43 43 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 60 60 60 60 60 60 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 45 45 45 45 33 33 33 33 33 33 33 33 33 43 43 43 43 43 43 36 36 36 36 36 36 36 36 36 43 43 43 43 43 43 44 44 44 44 44 44 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 51 51 51 51 51 51 51 51 51 56 56 56 56 56 56 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 43 7 43 5 43 5 43 31 32 31 32 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 60 17 60 15 60 15 60 61 62 63 61 62 63 25 26 25 26 27 28 27 28 29 59 29 59 29 30 29 30 27 45 27 45 25 45 25 45 46 47 46 47 39 40 44 39 40 44 39 40 44 9 32 9 32 9 32 41 42 44 41 42 44 41 42 44 9 31 9 31 9 31 36 36 36 33 33 33 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 56 57 58 56 57 58 56 57 58 51 51 51 48 48 48 -148.1189 31.9928 32.1461 -147.7421 -145.9933 33.7794 33.7421 -146.4852 -146.4326 33.5677 33.8315 -146.1681 -179.9929 2.1836 -0.098 -177.9215 179.2891 1.4488 -0.6054 -178.4457 0.7066 -176.9185 178.5344 0.9094 0.714 -177.4575 178.5635 0.392 -0.5978 -178.5742 177.0086 -0.9677 -0.0966 177.8187 178.0379 -4.0468 171.8394 -50.5143 -6.0177 131.6286 179.6587 1.117 -0.1254 -178.6671 -179.8016 1.1444 -0.0181 -179.072 0.286 -179.0029 178.8229 -0.4661 0.0058 -179.494 179.0567 -0.4431 -0.2877 178.4406 179.0007 -2.2711 0.1438 -178.5852 179.6432 0.9142 -91.3093 28.2146 149.2195 87.3717 -153.1045 -32.0996 -179.7882 0.5516 0.2115 -179.4488 -179.9363 0.5387 0.0641 -179.461 -0.3441 179.2524 179.3175 -1.086 -0.2125 178.7549 179.3134 -1.7191 0.1872 -177.8178 -179.4011 2.5938 0.0845 178.1477 -178.8741 -0.8109 -131.3633 6.171 50.6875 -171.7783 -52.5306 -171.9829 65.9012 65.2838 -54.1685 -176.2844 -175.1967 65.351 -56.7649 -165.5624 54.3601 73.1549 -66.9225 -46.5061 173.4164 53.9102 173.7037 -64.2999 -63.7615 56.032 178.0284 175.0543 -65.1522 56.8442 164.7738 -54.7534 -74.7022 65.7706 44.2401 -175.2871 59.1556 179.5933 -62.541 -59.0146 -179.3482 62.6565 -164.8286 74.6483 -44.3275 54.8098 -65.7133 175.3109 165.6127 -73.0619 46.5813 -54.4226 66.9028 -173.4541 -175.0974 65.1039 -56.8796 -53.9731 -173.7718 64.2447 63.712 -56.0867 -178.0703 56.7692 175.216 -65.3299 -65.9322 52.5147 171.9687 176.2687 -65.2844 54.1696 59.0192 179.3741 -62.6248 -59.1272 -179.5765 62.5608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 366 378 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 763 RedAO= T EigKep= 1.46D-06 NBF= 763 NBsUse= 755 1.00D-06 EigRej= 8.13D-07 NBFU= 755 Berny optimization. local minimum Step number 21 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00681 0.00692 0.00742 0.00758 0.00981 0.01020 0.01052 0.01427 0.01434 0.01500 0.01600 0.01641 0.01701 0.01728 0.01757 0.01819 0.01865 0.01875 0.01896 0.01912 0.01922 0.02004 0.02013 0.02024 0.02035 0.02062 0.02068 0.02075 0.02094 0.02107 0.02111 0.02123 0.02130 0.02138 0.02142 0.02143 0.02176 0.02243 0.02322 0.02427 0.03353 0.03364 0.04401 0.04505 0.04871 0.04985 0.04989 0.05154 0.05181 0.05617 0.05624 0.05857 0.05876 0.06320 0.06323 0.06380 0.06416 0.07061 0.07167 0.08811 0.08956 0.08974 0.09066 0.09087 0.09120 0.09204 0.09278 0.10954 0.10966 0.11588 0.11601 0.11656 0.11666 0.12930 0.13398 0.13449 0.14876 0.15774 0.15983 0.15994 0.15996 0.15998 0.16000 0.16002 0.16008 0.16015 0.16034 0.16060 0.16110 0.16194 0.16293 0.16392 0.16633 0.16988 0.17349 0.19837 0.20885 0.21527 0.22003 0.22220 0.22498 0.22677 0.22921 0.22981 0.23167 0.23559 0.24024 0.24642 0.24781 0.25083 0.25224 0.25598 0.27281 0.28118 0.28342 0.28714 0.29746 0.29860 0.30839 0.31565 0.33180 0.33203 0.33237 0.33296 0.33367 0.33415 0.33419 0.33424 0.33606 0.33843 0.34169 0.34192 0.34337 0.34362 0.34364 0.34366 0.34382 0.34393 0.34428 0.34472 0.34702 0.34869 0.35026 0.35032 0.35225 0.35293 0.35321 0.35327 0.35343 0.35368 0.35447 0.35505 0.35510 0.35670 0.35855 0.36061 0.37156 0.37931 0.39053 0.40068 0.40520 0.40670 0.40709 0.40744 0.40933 0.41032 0.41400 0.41632 0.42426 0.43433 0.43691 0.44267 0.44615 0.45134 0.45329 0.45624 0.45825 0.46121 0.47296 0.47515 0.47933 0.48966 -1.36979221e-09 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 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.69802 2.78904 2.70174 2.71669 2.72876 2.58165 2.04919 2.59222 2.04835 2.70957 2.04890 2.68847 2.04731 2.63324 2.65440 2.65261 2.62323 2.05084 2.62575 2.05072 2.64274 2.05390 2.63996 2.05370 2.84543 2.71636 2.71195 2.59608 2.04851 2.58675 2.04862 2.68503 2.04670 2.69870 2.04846 2.63665 2.87491 2.08303 2.06317 2.75230 2.86876 2.08287 2.05914 2.76759 2.06313 2.07863 2.68186 2.06302 2.07888 2.68348 2.76768 2.75300 2.86882 2.08282 2.05872 2.87430 2.08322 2.06330 2.06305 2.07892 2.68310 2.68187 2.06312 2.07874 2.07064 2.06617 2.06529 2.07684 2.12851 2.07784 2.13416 2.13149 2.01754 2.13465 2.07099 2.07578 2.13072 2.07454 2.07629 2.11758 2.07774 2.08660 2.11890 2.06792 2.09568 2.04609 2.09166 2.14447 2.11850 2.11746 2.04718 2.11625 2.07791 2.08884 2.11603 2.07815 2.08891 2.11575 2.08331 2.08410 2.11590 2.08290 2.08438 2.05523 2.11142 2.11634 2.13339 2.13255 2.01717 2.13258 2.07613 2.07419 2.13367 2.07397 2.07499 2.11875 2.06652 2.09782 2.11967 2.07313 2.09020 2.04434 2.14161 2.09627 1.91090 1.89186 1.91935 1.89156 1.93731 1.91208 1.90897 1.90706 1.92672 1.88212 1.91290 1.92545 1.92152 1.91319 1.94890 1.90047 1.86542 1.91332 1.92524 1.91817 1.93782 1.90155 1.86559 1.91451 2.07678 2.06472 1.94755 1.92994 2.06345 2.07508 1.94655 1.92715 1.91388 1.92727 1.90879 1.90334 1.88277 1.91996 1.93888 1.91216 1.91089 1.89009 1.89098 1.92478 1.91799 1.93864 1.90161 1.86573 1.91413 1.94900 1.92141 1.91317 1.86576 1.91298 1.90050 1.92865 1.93422 1.94334 1.94456 1.87313 1.87623 1.88940 -2.62570 0.51694 0.51607 -2.62448 -2.42825 0.70345 0.71317 -2.43832 -2.62882 0.49926 0.51295 -2.64216 -3.12124 0.08484 0.01937 -3.05773 3.10341 0.02406 -0.03720 -3.11655 0.01707 -3.07012 3.09400 0.00681 0.01848 -3.08344 3.09777 -0.00414 -0.03643 -3.13211 3.05049 -0.04519 0.01871 3.11289 3.12001 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0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00006 0.00002 0.00003 0.00004 0.00007 -0.00005 -0.00002 -0.00003 -0.00003 0.00006 0.00007 -0.00011 -0.00012 -0.00011 -0.00013 0.00013 0.00011 0.00014 0.00012 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00014 0.00014 0.00016 0.00016 -0.00012 -0.00012 -0.00015 -0.00015 -0.00001 0.00008 -0.00001 0.00008 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00020 -0.00019 -0.00020 -0.00022 -0.00021 -0.00022 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00006 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00005 -0.00005 -0.00007 -0.00007 0.00007 0.00006 0.00009 0.00009 -0.00013 -0.00003 -0.00012 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00002 0.00007 -0.00001 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 -0.00003 0.00005 -0.00003 0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00007 0.00008 -0.00002 -0.00003 -0.00002 -0.00008 -0.00005 -0.00006 0.00003 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 2.69802 2.78905 2.70174 2.71668 2.72874 2.58166 2.04919 2.59221 2.04835 2.70955 2.04890 2.68848 2.04731 2.63324 2.65440 2.65261 2.62323 2.05084 2.62575 2.05072 2.64274 2.05390 2.63996 2.05370 2.84544 2.71637 2.71194 2.59607 2.04851 2.58675 2.04862 2.68504 2.04670 2.69872 2.04845 2.63663 2.87491 2.08303 2.06316 2.75231 2.86876 2.08287 2.05914 2.76759 2.06313 2.07863 2.68186 2.06303 2.07888 2.68347 2.76768 2.75300 2.86882 2.08282 2.05872 2.87431 2.08322 2.06330 2.06305 2.07892 2.68310 2.68187 2.06312 2.07874 2.07064 2.06617 2.06529 2.07684 2.12852 2.07782 2.13417 2.13148 2.01754 2.13465 2.07099 2.07578 2.13072 2.07452 2.07630 2.11759 2.07773 2.08660 2.11890 2.06793 2.09567 2.04607 2.09168 2.14446 2.11849 2.11747 2.04718 2.11625 2.07790 2.08884 2.11603 2.07815 2.08892 2.11575 2.08331 2.08410 2.11590 2.08290 2.08438 2.05523 2.11142 2.11634 2.13339 2.13256 2.01717 2.13258 2.07612 2.07420 2.13367 2.07396 2.07499 2.11876 2.06651 2.09782 2.11967 2.07313 2.09020 2.04432 2.14160 2.09630 1.91089 1.89186 1.91936 1.89156 1.93732 1.91208 1.90898 1.90705 1.92672 1.88213 1.91290 1.92545 1.92152 1.91320 1.94889 1.90047 1.86542 1.91331 1.92523 1.91817 1.93783 1.90155 1.86559 1.91451 2.07681 2.06473 1.94755 1.92992 2.06350 2.07509 1.94655 1.92716 1.91387 1.92728 1.90879 1.90333 1.88277 1.91997 1.93887 1.91216 1.91091 1.89007 1.89097 1.92477 1.91800 1.93864 1.90161 1.86573 1.91413 1.94901 1.92140 1.91317 1.86576 1.91298 1.90050 1.92864 1.93423 1.94334 1.94455 1.87313 1.87622 1.88940 -2.62577 0.51687 0.51609 -2.62445 -2.42821 0.70352 0.71312 -2.43834 -2.62886 0.49923 0.51301 -2.64209 -3.12135 0.08472 0.01926 -3.05786 3.10354 0.02417 -0.03707 -3.11644 0.01704 -3.07016 3.09399 0.00679 0.01846 -3.08342 3.09777 -0.00411 -0.03628 -3.13197 3.05065 -0.04503 0.01859 3.11277 3.11985 -0.06915 2.98799 -0.83595 -0.10500 2.35424 3.13093 0.01053 -0.00118 -3.12158 -3.13686 0.01906 -0.00474 -3.13201 0.00747 -3.12698 3.12775 -0.00670 0.00454 -3.13476 3.13173 -0.00757 -0.00760 3.11278 3.12685 -0.03596 0.00166 -3.11865 3.14096 0.02065 -1.46669 0.61694 2.72818 1.65294 -2.54662 -0.43538 3.12013 0.00481 -0.00879 -3.12411 -3.13792 0.04002 -0.00899 -3.11424 0.01919 -3.13712 3.13453 -0.02178 0.01647 3.13707 3.12170 -0.04089 -0.01154 -3.10590 -3.13815 0.05067 -0.00609 3.08956 -3.12649 -0.03084 -2.36415 0.08868 0.82603 -3.00433 -0.91557 -3.00577 1.15363 1.14467 -0.94554 -3.06932 -3.04857 1.14441 -0.97938 -2.84815 0.93336 1.31777 -1.18390 -0.77055 3.01096 0.94192 3.03892 -1.12292 -1.11467 0.98233 3.10368 3.04805 -1.13813 0.98322 2.83477 -0.94185 -1.34462 1.16194 0.72526 -3.05137 1.03259 3.13494 -1.09113 -1.03063 -3.13119 1.09286 -2.84235 1.33638 -0.73600 0.94050 -1.16396 3.04685 2.85468 -1.30979 0.77884 -0.93290 1.18582 -3.00874 -3.04858 1.13793 -0.98337 -0.94109 -3.03776 1.12413 1.11400 -0.98267 -3.10397 0.98068 3.05029 -1.14274 -1.15467 0.91495 3.00510 3.07000 -1.14357 0.94658 1.03090 3.13145 -1.09265 -1.03331 -3.13579 1.09022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000920 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.012166e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 22 22 23 23 24 24 25 25 27 27 29 31 31 31 31 32 32 32 32 33 33 33 36 36 36 45 45 46 46 46 47 47 47 48 48 48 51 51 51 60 60 60 2 12 22 3 4 5 6 7 8 9 10 9 11 43 13 14 15 16 17 18 19 20 19 21 60 23 24 25 26 27 28 29 59 29 30 45 33 34 35 43 36 37 38 43 39 40 44 41 42 44 46 47 48 49 50 51 52 53 54 55 56 56 57 58 61 62 63 1.4277 1.4759 1.4297 1.4376 1.444 1.3662 1.0844 1.3717 1.0839 1.4338 1.0842 1.4227 1.0834 1.3935 1.4046 1.4037 1.3882 1.0853 1.3895 1.0852 1.3985 1.0869 1.397 1.0868 1.5057 1.4374 1.4351 1.3738 1.084 1.3689 1.0841 1.4209 1.0831 1.4281 1.084 1.3953 1.5213 1.1023 1.0918 1.4565 1.5181 1.1022 1.0897 1.4645 1.0918 1.1 1.4192 1.0917 1.1001 1.42 1.4646 1.4568 1.5181 1.1022 1.0894 1.521 1.1024 1.0918 1.0917 1.1001 1.4198 1.4192 1.0918 1.1 1.0957 1.0934 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 33 33 33 34 34 35 36 36 36 37 37 38 31 31 31 39 39 40 32 32 32 41 41 42 9 9 31 33 29 29 46 45 45 45 48 48 49 45 45 45 51 51 52 46 46 46 54 54 55 47 47 47 56 56 57 48 19 19 19 61 61 62 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 43 43 43 44 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 51 51 51 51 51 51 56 60 60 60 60 60 60 12 22 22 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 43 43 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 60 60 23 24 24 25 26 26 27 28 28 29 59 59 29 30 30 27 45 45 34 35 43 35 43 43 37 38 43 38 43 43 39 40 44 40 44 44 41 42 44 42 44 44 31 32 32 36 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 56 57 58 57 58 58 51 61 62 63 62 63 63 118.9942 121.9546 119.0512 122.2781 122.1252 115.5967 122.3065 118.659 118.9335 122.081 118.8623 118.9626 121.3285 119.0456 119.5531 121.4039 118.4832 120.0738 117.2321 119.8434 122.869 121.3811 121.3216 117.295 121.2519 119.0552 119.6817 121.2397 119.0693 119.686 121.2234 119.3649 119.4104 121.2323 119.3415 119.4261 117.7558 120.9754 121.2574 122.2344 122.1864 115.5751 122.1879 118.9532 118.8422 122.2501 118.8299 118.888 121.3956 118.4026 120.1963 121.448 118.7815 119.7596 117.1318 122.7054 120.1074 109.4866 108.3954 109.9708 108.3782 110.9998 109.5543 109.3757 109.2667 110.3927 107.8376 109.6013 110.3203 110.0949 109.6175 111.6639 108.889 106.8805 109.6249 110.3082 109.903 111.0292 108.9507 106.8906 109.6931 118.9906 118.2995 111.5862 110.5771 118.2269 118.893 111.5294 110.4178 109.6573 110.4242 109.3654 109.0531 107.875 110.0057 111.0896 109.5586 109.4861 108.2943 108.345 110.2818 109.8928 111.0759 108.9542 106.8985 109.6714 111.6692 110.0887 109.6166 106.9001 109.6055 108.8908 110.5037 110.8227 111.3451 111.4149 107.3223 107.4999 108.2548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 12 12 22 22 2 2 22 22 2 2 12 12 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 5 7 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 15 15 15 17 17 17 1 1 24 24 1 1 23 23 22 22 26 26 22 22 28 28 23 23 59 59 24 24 30 30 25 25 27 27 34 34 34 35 35 35 43 43 43 33 33 34 34 35 35 37 37 37 38 38 38 43 43 43 36 36 37 37 38 38 31 39 40 32 41 42 29 29 29 47 47 47 29 29 29 46 46 46 45 45 45 49 49 49 50 50 50 45 45 45 52 52 52 53 53 53 46 54 55 47 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 36 36 36 45 45 45 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 48 48 48 51 51 2 2 2 2 12 12 12 12 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 43 43 43 43 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 60 60 60 60 60 60 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 45 45 45 45 33 33 33 33 33 33 33 33 33 43 43 43 43 43 43 36 36 36 36 36 36 36 36 36 43 43 43 43 43 43 44 44 44 44 44 44 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 51 51 51 51 51 51 51 51 51 56 56 56 56 56 3 4 3 4 13 14 13 14 23 24 23 24 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 43 7 43 5 43 5 43 31 32 31 32 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 60 17 60 15 60 15 60 61 62 63 61 62 63 25 26 25 26 27 28 27 28 29 59 29 59 29 30 29 30 27 45 27 45 25 45 25 45 46 47 46 47 39 40 44 39 40 44 39 40 44 9 32 9 32 9 32 41 42 44 41 42 44 41 42 44 9 31 9 31 9 31 36 36 36 33 33 33 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 56 57 58 56 57 58 56 57 58 51 51 51 48 48 -150.4417 29.6183 29.5686 -150.3714 -139.1282 40.3044 40.8618 -139.7056 -150.6205 28.6053 29.3898 -151.3844 -178.8337 4.8611 1.11 -175.1952 177.8123 1.3784 -2.1315 -178.5654 0.9778 -175.905 177.2732 0.3904 1.0589 -176.6679 177.4894 -0.2374 -2.0871 -179.4567 174.7801 -2.5894 1.072 178.3555 178.7631 -3.9534 171.1997 -47.901 -6.0155 134.8837 179.3878 0.6026 -0.0668 -178.852 -179.728 1.0936 -0.273 -179.4514 0.4287 -179.1622 179.2064 -0.3845 0.2612 -179.608 179.4346 -0.4346 -0.4361 178.3494 179.1547 -2.0599 0.0956 -178.6862 179.9647 1.1829 -84.0234 35.3591 156.3244 94.7193 -145.8982 -24.9329 178.767 0.2728 -0.5066 -179.0008 -179.7874 2.2963 -0.5134 -178.4296 1.0999 -179.7447 179.5957 -1.2489 0.945 179.7437 178.8601 -2.3412 -0.6582 -177.9521 -179.7987 2.9074 -0.3527 177.0152 -179.1398 -1.772 -135.4488 5.0824 47.3352 -172.1336 -52.4581 -172.2176 66.0982 65.585 -54.1746 -175.8588 -174.6698 65.5706 -56.1136 -163.1905 53.4784 75.4992 -67.8319 -44.1528 172.5162 53.9688 174.1187 -64.3374 -63.8647 56.2853 177.8292 174.6412 -65.2089 56.335 162.4232 -53.9661 -77.0394 66.5713 41.5557 -174.8337 59.1619 179.6176 -62.5181 -59.0499 -179.4034 62.6169 -162.8587 76.5649 -42.174 53.8878 -66.6886 174.5725 163.5652 -75.0424 44.6276 -53.4533 67.9391 -172.391 -174.6709 65.1982 -56.3424 -53.92 -174.0509 64.4085 63.8286 -56.3024 -177.8429 56.1897 174.7697 -65.473 -66.1563 52.4238 172.1811 175.8991 -65.5208 54.2365 59.0657 179.419 -62.6043 -59.2042 -179.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0460346978 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 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0.1439887 0.0617823 0.0444487 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= 716 717 723 723 724 MxSgAt= 63 MxSgA2= 63. 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. NBasis= 763 RedAO= T EigKep= 1.47D-06 NBF= 763 NBsUse= 755 1.00D-06 EigRej= 8.18D-07 NBFU= 755 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= 721 721 722 724 724 MxSgAt= 63 MxSgA2= 63. 1 0.8099 1 2.498-?Sym 2.7631 448.72 0.0005 1.310 -1344.85546302 2 2.490-?Sym 2.8259 438.74 0.0198 1.300 3 2.255-?Sym 3.0665 404.32 0.0186 1.021 4 2.098-?Sym 3.3656 368.39 0.7857 0.850 5 2.672-?Sym 3.4275 361.74 0.1623 1.535 6 2.679-?Sym 3.4670 357.61 0.0045 1.545 7 2.351-?Sym 3.6207 342.43 0.1438 1.132 8 2.522-?Sym 3.6784 337.06 0.4887 1.341 9 2.206-?Sym 4.0970 302.62 0.0008 0.967 10 3.182-?Sym 4.1678 297.48 0.0010 2.281 11 3.169-?Sym 4.2055 294.81 0.0038 2.260 12 2.697-?Sym 4.2720 290.22 0.0128 1.569 13 2.580-?Sym 4.2880 289.14 0.0149 1.415 14 2.964-?Sym 4.3751 283.38 0.0280 1.947 15 2.560-?Sym 4.4359 279.50 0.0112 1.388 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=4.48D-04 Max=5.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.00D-04 Max=2.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.37D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.21D-05 Max=8.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.26D-05 Max=5.17D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.31D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.02D-06 Max=4.38D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.62D-06 Max=2.60D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-06 Max=1.39D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-06 Max=8.34D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.84D-07 Max=6.30D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.39D-07 Max=3.26D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.61D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.25D-08 Max=5.09D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.56D-08 Max=3.19D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.96D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.28D-08 Max=9.05D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.01D-09 Max=3.69D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.41D-09 Max=1.97D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.23D-09 Max=6.72D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=5.07D-10 Max=2.81D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.01D-10 Max=1.69D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.50D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=8.92D-11 Max=6.25D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=5.71D-11 Max=3.79D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=2.83D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.97D-11 Max=7.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.02013 0.02110 -0.00802 -0.00497 0.00963 0.00034 0.00416 0.00010 -0.00076 -0.00165 -0.00077 0.00190 0.00967 0.00994 -0.00551 -0.00110 -0.00579 -0.00113 0.00876 0.00059 0.00062 0.01719 -0.00250 -0.00507 0.00256 -0.00002 0.00728 0.00022 0.00068 -0.00121 -0.00074 0.00173 0.00042 0.00084 0.00009 -0.00010 0.00085 0.00016 0.00002 -0.00001 -0.00002 -0.00001 0.00855 0.00012 0.00875 0.00201 -0.00062 -0.00012 0.00080 0.00019 0.00043 0.00079 0.00010 -0.00002 -0.00001 0.00009 0.00002 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-0.101 0.342 35 H 1 0.9684 0.1857 -0.1666 0.2488 -0.6697 0.6997 -0.0184 0.719 0.6948 -8.0E-4 -7.0E-4 0.0014 -0.103 -0.088 0.191 -0.037 -0.031 0.068 -0.034 -0.029 0.064 36 C 13 -0.5444 -0.4988 0.6744 -0.6861 0.7273 -0.0159 0.4826 0.4714 0.7382 -0.001 -6.0E-4 0.0016 -0.552 -0.328 0.88 -0.197 -0.117 0.314 -0.184 -0.109 0.293 37 H 1 0.9955 -0.0807 0.0494 0.0944 0.8823 -0.4612 -0.0064 0.4638 0.8859 -0.0017 -4.0E-4 0.0021 -0.928 -0.206 1.134 -0.331 -0.074 0.405 -0.31 -0.069 0.378 38 H 1 0.8614 -0.1373 0.4891 -0.4981 -0.039 0.8663 0.0999 0.9898 0.102 -4.0E-4 -4.0E-4 8.0E-4 -0.231 -0.198 0.43 -0.083 -0.071 0.153 -0.077 -0.066 0.143 39 H 1 0.0897 -0.1376 0.9864 0.9647 0.2582 -0.0517 -0.2476 0.9563 0.1558 -6.0E-4 -6.0E-4 0.0012 -0.334 -0.306 0.64 -0.119 -0.109 0.228 -0.111 -0.102 0.213 40 H 1 0.9087 0.3121 -0.2771 -0.4171 0.7041 -0.5747 0.0158 0.6378 0.77 -4.0E-4 -4.0E-4 8.0E-4 -0.236 -0.213 0.449 -0.084 -0.076 0.16 -0.079 -0.071 0.15 41 H 1 0.8457 -0.1633 0.508 0.4564 0.7146 -0.5301 -0.2764 0.6802 0.6789 -6.0E-4 -6.0E-4 0.0012 -0.34 -0.315 0.656 -0.121 -0.113 0.234 -0.113 -0.105 0.219 42 H 1 -0.0676 -0.2802 0.9576 0.2077 0.9348 0.2882 0.9758 -0.2184 0.005 -0.0353 -0.0315 0.0668 -1.363 -1.215 2.578 -0.486 -0.434 0.92 -0.455 -0.405 0.86 43 N 14 0.5623 -0.4345 0.7036 0.8251 0.2384 -0.5122 0.0548 0.8685 0.4926 -8.0E-4 -5.0E-4 0.0013 0.058 0.036 -0.094 0.021 0.013 -0.034 0.019 0.012 -0.031 44 O 17 0.8588 0.0777 0.5064 0.0809 0.9554 -0.2839 -0.5059 0.2848 0.8142 -0.0346 -0.0309 0.0654 -1.333 -1.19 2.524 -0.476 -0.425 0.901 -0.445 -0.397 0.842 45 N 14 -0.4803 0.0067 0.8771 0.4446 0.8638 0.2369 0.756 -0.5037 0.4179 -0.0022 -0.0011 0.0033 -0.298 -0.152 0.449 -0.106 -0.054 0.16 -0.099 -0.051 0.15 46 C 13 0.9215 -0.2967 -0.2507 0.1981 -0.1964 0.9603 0.3342 0.9345 0.1222 -0.0015 -4.0E-4 0.0019 -0.205 -0.052 0.257 -0.073 -0.018 0.092 -0.069 -0.017 0.086 47 C 13 0.916 0.3882 0.1011 -0.3057 0.5123 0.8026 -0.2598 0.7661 -0.5879 -6.0E-4 -6.0E-4 0.0013 -0.086 -0.086 0.171 -0.031 -0.031 0.061 -0.029 -0.029 0.057 48 C 13 0.5571 0.5274 0.6415 -0.5942 -0.2865 0.7516 -0.5801 0.7999 -0.1537 -0.001 -6.0E-4 0.0016 -0.539 -0.314 0.853 -0.192 -0.112 0.304 -0.18 -0.105 0.285 49 H 1 -0.5062 0.3712 0.7785 0.672 0.7355 0.0862 0.5406 -0.5668 0.6217 -0.0016 -4.0E-4 0.0019 -0.832 -0.192 1.024 -0.297 -0.069 0.365 -0.277 -0.064 0.342 50 H 1 0.6808 -0.4017 -0.6125 0.7127 0.1705 0.6804 0.1689 0.8998 -0.4024 -9.0E-4 -8.0E-4 0.0017 -0.121 -0.11 0.231 -0.043 -0.039 0.082 -0.04 -0.037 0.077 51 C 13 0.9873 -0.1288 -0.0925 0.0775 -0.1174 0.9901 0.1384 0.9847 0.106 -9.0E-4 -6.0E-4 0.0015 -0.487 -0.328 0.814 -0.174 -0.117 0.291 -0.162 -0.109 0.272 52 H 1 -0.5972 0.4855 0.6385 0.5517 -0.3292 0.7664 0.5822 0.8099 -0.0712 -0.0012 -5.0E-4 0.0018 -0.656 -0.285 0.941 -0.234 -0.102 0.336 -0.219 -0.095 0.314 53 H 1 0.4948 0.6612 0.5638 0.7968 -0.0863 -0.5981 -0.3468 0.7452 -0.5696 -4.0E-4 -4.0E-4 8.0E-4 -0.216 -0.206 0.422 -0.077 -0.074 0.15 -0.072 -0.069 0.141 54 H 1 0.9781 -0.0362 -0.205 0.1571 0.7743 0.6129 0.1366 -0.6317 0.7631 -6.0E-4 -6.0E-4 0.0012 -0.325 -0.296 0.62 -0.116 -0.106 0.221 -0.108 -0.099 0.207 55 H 1 0.9981 0.0197 -0.0585 0.0449 0.4192 0.9068 -0.0424 0.9077 -0.4175 -7.0E-4 -5.0E-4 0.0011 0.049 0.033 -0.082 0.018 0.012 -0.029 0.016 0.011 -0.027 56 O 17 0.8541 -0.3783 -0.357 0.4153 0.0827 0.9059 0.3132 0.922 -0.2278 -4.0E-4 -4.0E-4 8.0E-4 -0.214 -0.191 0.405 -0.076 -0.068 0.144 -0.071 -0.064 0.135 57 H 1 0.8772 -0.1586 0.4532 -0.2592 0.6381 0.725 0.4042 0.7534 -0.5186 -6.0E-4 -5.0E-4 0.0011 -0.322 -0.285 0.606 -0.115 -0.102 0.216 -0.107 -0.095 0.202 58 H 1 0.1357 -0.402 0.9055 0.8885 -0.3549 -0.2907 0.4383 0.844 0.309 -0.0028 -0.0016 0.0043 -1.47 -0.83 2.3 -0.524 -0.296 0.821 -0.49 -0.277 0.767 59 H 1 -0.6556 0.7546 -0.0274 0.7551 0.6548 -0.0324 0.0065 0.0419 0.9991 -0.0014 1.0E-4 0.0013 -0.186 0.011 0.175 -0.066 0.004 0.062 -0.062 0.004 0.058 60 C 13 -0.525 0.8507 -0.0263 0.813 0.4921 -0.3112 0.2518 0.1848 0.95 -0.001 -6.0E-4 0.0017 -0.546 -0.34 0.886 -0.195 -0.121 0.316 -0.182 -0.113 0.296 61 H 1 0.9419 -0.0862 0.3247 0.1535 0.9702 -0.1876 -0.2989 0.2265 0.927 -8.0E-4 -7.0E-4 0.0016 -0.446 -0.399 0.845 -0.159 -0.142 0.302 -0.149 -0.133 0.282 62 H 1 1.44429465e-01 -4.39321476e-02 -1.23348250e-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 55 56 57 58 59 60 61 62 63 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 6 6 1 1 6 1 1 1 1 1 1 7 8 7 6 6 6 1 1 6 1 1 1 1 8 1 1 1 6 1 1 1 0.000222253 -0.001430931 -0.017146777 0.003734369 0.029228293 0.010875110 0.005314434 -0.009226772 -0.018242428 -0.009728323 -0.027064582 0.004909696 0.007496747 0.021762255 -0.001630697 0.000029756 -0.000902792 0.000208987 -0.004104470 0.009887607 0.013620153 -0.000121225 -0.000466137 -0.001135481 -0.003312214 -0.016482313 -0.003167689 0.000010276 0.000538894 0.001005113 0.000185465 0.000834226 0.000053009 -0.000106569 0.000709475 0.007671082 0.002594292 -0.003954646 -0.001260941 -0.002559973 0.003244709 -0.001897046 0.001430709 -0.002460842 0.000410838 0.000203032 -0.000485444 0.000165314 -0.001793304 0.003016155 0.000747324 -0.000138479 0.000557229 0.000128175 0.000630994 -0.000371069 -0.002895447 0.000613149 -0.000560300 -0.000461897 -0.000594299 0.000536657 -0.000489556 -0.003961951 -0.024297226 0.010883279 0.007736664 0.022827767 0.003664796 -0.003200456 0.007202739 -0.016252017 0.004493323 -0.008642141 0.010785216 -0.000225734 0.000551986 -0.000888855 -0.006577508 -0.017982436 -0.000568758 0.000274531 0.000646468 0.000064688 0.002107611 0.013932403 -0.002640866 0.000169546 -0.000508831 0.000898638 0.001581095 -0.001026851 -0.001868649 0.001413077 -0.003223438 0.000210982 -0.000976085 0.000921675 0.001377353 0.001591155 0.000839550 -0.000712581 -0.000096562 -0.000267106 -0.001495650 -0.000944378 0.001680580 -0.000047016 0.001287593 0.000029534 0.001307119 -0.000168537 -0.000763467 0.000519212 0.000457075 0.001348046 -0.000413309 -0.001589204 0.000097869 -0.001250455 0.000315398 0.000189742 0.001444233 -0.001731667 -0.000919168 0.000419668 -0.004750125 0.003831787 0.000793348 0.003235774 0.003467298 0.002417762 -0.002475357 -0.001287585 0.004641293 0.002350251 0.001852857 -0.001635350 -0.000554768 0.000613156 -0.002415178 -0.001241045 -0.001062053 0.001146571 0.001451979 -0.000873512 -0.000291612 0.000727808 0.000700286 0.000183107 0.000269707 -0.000718688 0.001823307 -0.000252968 -0.001201846 -0.001447438 -0.001073137 0.000661752 -0.000825767 0.001175309 -0.000660877 0.000607220 0.000041977 0.001470382 0.001386419 0.001682438 -0.004992744 -0.000324574 -0.000771054 -0.001226337 -0.000246319 -0.001682942 0.000964317 0.000590558 0.000001946 -0.000921710 -0.000106083 0.000245365 0.000115333 0.000056354 -0.001192751 -0.000767533 -0.001333899 0.001026975 -0.000714914 -0.000918379 -0.000176985 0.001203264 -0.001005207 0.029228293 0.005868480 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.8195 1 2.383-?Sym 2.5482 486.56 0.0022 1.169 -1344.85961466 2 2.456-?Sym 2.7551 450.03 0.0246 1.258 3 2.227-?Sym 2.9687 417.64 0.0304 0.990 4 2.080-?Sym 3.1732 390.72 0.8951 0.832 5 2.410-?Sym 3.3636 368.61 0.0912 1.202 6 2.888-?Sym 3.4240 362.11 0.0697 1.836 7 2.331-?Sym 3.5757 346.74 0.0917 1.109 8 2.576-?Sym 3.6509 339.60 0.4783 1.409 9 2.175-?Sym 3.9516 313.76 0.0019 0.932 10 3.169-?Sym 4.1927 295.71 0.0012 2.261 11 3.101-?Sym 4.2694 290.40 0.0009 2.154 12 2.726-?Sym 4.2830 289.48 0.0094 1.607 13 2.663-?Sym 4.3472 285.20 0.0074 1.523 14 2.654-?Sym 4.3963 282.02 0.0185 1.511 15 2.473-?Sym 4.4136 280.91 0.0038 1.279 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.04D-04 Max=5.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.03D-04 Max=2.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.44D-04 Max=1.56D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.54D-05 Max=9.68D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.59D-05 Max=4.59D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.22D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.36D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.83D-06 Max=4.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-06 Max=3.30D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-06 Max=1.68D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.28D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.01D-07 Max=4.78D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.76D-07 Max=3.57D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.80D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.95D-08 Max=4.54D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.77D-08 Max=4.20D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.34D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.50D-08 Max=1.43D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.68D-09 Max=4.55D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.75D-09 Max=2.27D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.50D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=5.82D-10 Max=4.33D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.53D-10 Max=2.75D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.35D-10 Max=1.84D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.12D-10 Max=5.61D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.30D-11 Max=3.12D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.06D-11 Max=1.97D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.71D-11 Max=6.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8211 1 2.369-?Sym 2.4650 502.98 0.0081 1.153 -1344.85848158 2 2.501-?Sym 2.7629 448.75 0.0234 1.314 3 2.224-?Sym 2.9497 420.32 0.0632 0.986 4 2.080-?Sym 3.1259 396.64 0.9396 0.832 5 2.790-?Sym 3.3551 369.54 0.1332 1.696 6 2.506-?Sym 3.4081 363.80 0.0011 1.320 7 2.348-?Sym 3.6207 342.43 0.0385 1.128 8 2.594-?Sym 3.6543 339.28 0.4478 1.432 9 2.171-?Sym 3.9211 316.20 0.0030 0.929 10 3.112-?Sym 4.1678 297.48 0.0053 2.172 11 3.157-?Sym 4.2898 289.02 0.0008 2.242 12 2.784-?Sym 4.3059 287.94 0.0075 1.687 13 2.286-?Sym 4.3792 283.12 0.0042 1.057 14 2.574-?Sym 4.3965 282.01 0.0026 1.406 15 2.553-?Sym 4.4052 281.45 0.0108 1.380 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.22D-04 Max=5.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.22D-04 Max=2.39D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.49D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.44D-05 Max=8.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.74D-05 Max=3.28D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.35D-05 Max=1.86D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.33D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.00D-06 Max=5.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.09D-06 Max=3.09D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.49D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.16D-07 Max=4.49D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.51D-07 Max=3.42D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.04D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.14D-07 Max=5.97D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.88D-08 Max=4.57D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.76D-08 Max=1.92D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.75D-08 Max=1.27D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.26D-09 Max=4.12D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.02D-09 Max=2.37D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.66D-09 Max=1.23D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=6.33D-10 Max=3.90D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.96D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.59D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.20D-10 Max=5.91D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.42D-11 Max=2.59D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.18D-11 Max=2.35D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.77D-11 Max=7.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8201 1 2.377-?Sym 2.5196 492.07 0.0041 1.162 -1344.86011247 2 2.469-?Sym 2.7568 449.74 0.0248 1.274 3 2.225-?Sym 2.9571 419.27 0.0368 0.988 4 2.079-?Sym 3.1574 392.67 0.9197 0.831 5 2.491-?Sym 3.3690 368.02 0.1139 1.301 6 2.819-?Sym 3.4115 363.43 0.0359 1.737 7 2.338-?Sym 3.5905 345.31 0.0714 1.116 8 2.579-?Sym 3.6529 339.41 0.4709 1.412 9 2.173-?Sym 3.9392 314.74 0.0023 0.930 10 3.154-?Sym 4.1866 296.14 0.0027 2.237 11 3.127-?Sym 4.2782 289.80 0.0007 2.195 12 2.746-?Sym 4.2911 288.93 0.0084 1.635 13 2.629-?Sym 4.3642 284.09 0.0049 1.478 14 2.369-?Sym 4.3936 282.20 0.0082 1.152 15 2.677-?Sym 4.4099 281.15 0.0127 1.542 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-04 Max=5.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.10D-04 Max=2.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.82D-05 Max=9.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.55D-05 Max=4.17D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.02D-05 Max=7.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.51D-06 Max=4.51D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.46D-06 Max=3.77D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.35D-07 Max=4.95D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.02D-07 Max=3.52D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.88D-07 Max=1.22D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.87D-08 Max=4.90D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.19D-08 Max=4.50D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.49D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.60D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.89D-09 Max=4.13D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.86D-09 Max=2.35D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.58D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=6.27D-10 Max=4.72D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.87D-10 Max=3.21D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.59D-10 Max=1.90D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.17D-10 Max=5.11D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.30D-11 Max=3.01D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.13D-11 Max=2.17D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.68D-11 Max=7.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.352-?Sym 2.5012 495.70 0.0034 1.134 -1344.86044628 2 2.473-?Sym 2.7712 447.40 0.0235 1.279 3 2.222-?Sym 2.9568 419.32 0.0467 0.984 4 2.079-?Sym 3.1349 395.50 0.9583 0.831 5 2.420-?Sym 3.3635 368.61 0.0582 1.215 6 2.896-?Sym 3.4020 364.44 0.0701 1.847 7 2.341-?Sym 3.6026 344.15 0.0616 1.120 8 2.573-?Sym 3.6606 338.70 0.4682 1.405 9 2.172-?Sym 3.9237 315.99 0.0030 0.930 10 3.149-?Sym 4.1776 296.78 0.0048 2.229 11 2.716-?Sym 4.2846 289.37 0.0110 1.594 12 3.114-?Sym 4.2917 288.90 0.0008 2.175 13 2.530-?Sym 4.3699 283.73 0.0057 1.350 14 2.416-?Sym 4.3841 282.81 0.0020 1.209 15 2.724-?Sym 4.4051 281.46 0.0176 1.606 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.21D-04 Max=5.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.07D-04 Max=2.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.72D-05 Max=8.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.64D-05 Max=4.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.19D-05 Max=1.47D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.78D-06 Max=5.06D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-06 Max=3.64D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-06 Max=1.57D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.27D-06 Max=9.56D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.89D-07 Max=4.58D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.78D-07 Max=3.71D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.86D-07 Max=1.18D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.88D-08 Max=4.39D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.28D-08 Max=4.31D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.54D-08 Max=1.77D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.61D-08 Max=1.43D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.95D-09 Max=3.86D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.98D-09 Max=2.69D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.79D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.87D-10 Max=9.76D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.85D-10 Max=3.36D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.04D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.25D-10 Max=5.89D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.59D-11 Max=3.05D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.22D-11 Max=2.37D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.72D-11 Max=7.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8214 1 2.339-?Sym 2.4960 496.73 0.0025 1.118 -1344.86051945 2 2.479-?Sym 2.7898 444.43 0.0228 1.286 3 2.221-?Sym 2.9498 420.31 0.0430 0.983 4 2.078-?Sym 3.1244 396.82 0.9923 0.829 5 2.405-?Sym 3.3558 369.46 0.0233 1.196 6 2.920-?Sym 3.3990 364.76 0.0887 1.881 7 2.342-?Sym 3.6149 342.98 0.0546 1.122 8 2.573-?Sym 3.6691 337.92 0.4608 1.405 9 2.173-?Sym 3.9115 316.98 0.0035 0.930 10 3.141-?Sym 4.1723 297.16 0.0074 2.217 11 2.709-?Sym 4.2809 289.62 0.0111 1.585 12 3.116-?Sym 4.3032 288.12 0.0009 2.177 13 2.315-?Sym 4.3663 283.96 0.0051 1.089 14 2.581-?Sym 4.3844 282.78 0.0009 1.416 15 2.699-?Sym 4.4024 281.63 0.0199 1.571 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.04D-04 Max=2.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.67D-05 Max=8.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.76D-05 Max=4.75D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.41D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.53D-05 Max=1.26D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.99D-06 Max=4.89D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.01D-06 Max=3.35D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-06 Max=1.45D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-06 Max=8.74D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.43D-07 Max=4.36D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.52D-07 Max=3.65D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.81D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.61D-08 Max=4.53D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.22D-08 Max=4.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.52D-08 Max=2.00D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.56D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.89D-09 Max=3.35D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.95D-09 Max=2.80D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.79D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.20D-10 Max=9.94D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.95D-10 Max=3.19D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.05D-10 Max=1.91D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.26D-10 Max=6.23D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.78D-11 Max=3.50D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.30D-11 Max=2.41D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.80D-11 Max=7.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8214 1 2.335-?Sym 2.4962 496.69 0.0019 1.113 -1344.86053620 2 2.479-?Sym 2.7965 443.35 0.0224 1.287 3 2.222-?Sym 2.9481 420.55 0.0400 0.984 4 2.078-?Sym 3.1211 397.25 1.0105 0.829 5 2.407-?Sym 3.3486 370.26 0.0150 1.199 6 2.921-?Sym 3.4000 364.66 0.0916 1.883 7 2.343-?Sym 3.6195 342.55 0.0533 1.122 8 2.575-?Sym 3.6715 337.69 0.4550 1.407 9 2.173-?Sym 3.9068 317.36 0.0036 0.930 10 3.138-?Sym 4.1704 297.29 0.0082 2.212 11 2.709-?Sym 4.2792 289.73 0.0113 1.584 12 3.104-?Sym 4.3063 287.92 0.0010 2.159 13 2.292-?Sym 4.3624 284.21 0.0042 1.063 14 2.596-?Sym 4.3854 282.72 0.0012 1.435 15 2.689-?Sym 4.4017 281.67 0.0211 1.558 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.27D-04 Max=6.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.02D-04 Max=2.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.66D-05 Max=7.89D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.86D-05 Max=4.89D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-05 Max=1.84D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.62D-05 Max=1.32D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.94D-06 Max=4.70D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.99D-06 Max=3.12D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.97D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-06 Max=7.80D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.40D-07 Max=4.56D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.48D-07 Max=3.60D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.80D-07 Max=1.24D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.33D-08 Max=4.78D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.12D-08 Max=4.07D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.48D-08 Max=2.09D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.52D-08 Max=1.25D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.80D-09 Max=3.07D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.89D-09 Max=2.82D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.75D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.22D-10 Max=9.61D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.99D-10 Max=3.05D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.03D-10 Max=1.85D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.26D-10 Max=6.39D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.88D-11 Max=3.79D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.31D-11 Max=2.36D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.79D-11 Max=8.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.335-?Sym 2.4987 496.20 0.0017 1.113 -1344.86054474 2 2.482-?Sym 2.8012 442.61 0.0223 1.290 3 2.222-?Sym 2.9481 420.56 0.0351 0.985 4 2.077-?Sym 3.1215 397.20 1.0171 0.828 5 2.409-?Sym 3.3474 370.39 0.0134 1.201 6 2.921-?Sym 3.3999 364.67 0.0906 1.883 7 2.343-?Sym 3.6227 342.24 0.0528 1.123 8 2.574-?Sym 3.6724 337.61 0.4549 1.406 9 2.173-?Sym 3.9067 317.36 0.0037 0.931 10 3.138-?Sym 4.1705 297.29 0.0083 2.211 11 2.708-?Sym 4.2778 289.83 0.0109 1.584 12 3.107-?Sym 4.3080 287.80 0.0009 2.163 13 2.294-?Sym 4.3633 284.16 0.0045 1.066 14 2.595-?Sym 4.3862 282.67 0.0011 1.434 15 2.691-?Sym 4.4017 281.67 0.0220 1.560 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.27D-04 Max=6.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.02D-04 Max=2.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.69D-05 Max=7.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.91D-05 Max=4.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.64D-05 Max=1.89D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.65D-05 Max=1.34D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.90D-06 Max=4.66D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.96D-06 Max=3.06D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-06 Max=1.46D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.20D-06 Max=7.97D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.22D-07 Max=4.40D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.38D-07 Max=3.58D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.03D-08 Max=4.73D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.98D-08 Max=3.89D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.44D-08 Max=2.11D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.49D-08 Max=1.22D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.76D-09 Max=3.04D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.85D-09 Max=2.78D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.72D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.04D-10 Max=9.53D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.94D-10 Max=3.13D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.00D-10 Max=1.82D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.25D-10 Max=6.36D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.88D-11 Max=3.85D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.33D-11 Max=2.31D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.83D-11 Max=8.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.4998 495.98 0.0016 1.114 -1344.86054744 2 2.481-?Sym 2.8001 442.78 0.0224 1.289 3 2.223-?Sym 2.9472 420.69 0.0330 0.985 4 2.076-?Sym 3.1216 397.18 1.0182 0.828 5 2.409-?Sym 3.3461 370.54 0.0136 1.201 6 2.919-?Sym 3.4003 364.63 0.0910 1.880 7 2.343-?Sym 3.6216 342.35 0.0535 1.122 8 2.575-?Sym 3.6709 337.75 0.4557 1.407 9 2.173-?Sym 3.9061 317.42 0.0036 0.930 10 3.138-?Sym 4.1712 297.24 0.0081 2.211 11 2.711-?Sym 4.2776 289.84 0.0105 1.587 12 3.104-?Sym 4.3081 287.79 0.0009 2.159 13 2.292-?Sym 4.3626 284.20 0.0043 1.063 14 2.594-?Sym 4.3858 282.69 0.0012 1.432 15 2.689-?Sym 4.4017 281.68 0.0222 1.558 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.01D-04 Max=2.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.70D-05 Max=7.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=4.98D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.90D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-05 Max=1.34D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.89D-06 Max=4.64D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.95D-06 Max=3.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-06 Max=1.48D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.19D-06 Max=8.04D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.17D-07 Max=4.37D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.34D-07 Max=3.57D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.74D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.85D-08 Max=4.65D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.89D-08 Max=3.81D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.42D-08 Max=2.09D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.48D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.74D-09 Max=3.04D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.85D-09 Max=2.77D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.71D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.04D-10 Max=9.64D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.94D-10 Max=3.17D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.99D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.25D-10 Max=6.30D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.86D-11 Max=3.83D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.30D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.83D-11 Max=8.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.5000 495.94 0.0015 1.114 -1344.86054866 2 2.481-?Sym 2.7998 442.83 0.0225 1.288 3 2.223-?Sym 2.9469 420.73 0.0315 0.985 4 2.076-?Sym 3.1211 397.25 1.0192 0.828 5 2.410-?Sym 3.3456 370.59 0.0137 1.202 6 2.918-?Sym 3.4006 364.60 0.0908 1.879 7 2.342-?Sym 3.6213 342.37 0.0537 1.122 8 2.575-?Sym 3.6700 337.83 0.4567 1.408 9 2.173-?Sym 3.9056 317.45 0.0036 0.930 10 3.138-?Sym 4.1718 297.19 0.0080 2.211 11 2.712-?Sym 4.2774 289.86 0.0103 1.588 12 3.101-?Sym 4.3088 287.75 0.0009 2.154 13 2.291-?Sym 4.3622 284.22 0.0043 1.062 14 2.592-?Sym 4.3858 282.69 0.0012 1.430 15 2.687-?Sym 4.4017 281.67 0.0223 1.555 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.01D-04 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.70D-05 Max=7.38D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.94D-05 Max=4.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.88D-06 Max=4.64D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.93D-06 Max=3.01D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.17D-06 Max=8.19D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.08D-07 Max=4.28D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.29D-07 Max=3.54D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.72D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.64D-08 Max=4.51D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.77D-08 Max=3.70D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.39D-08 Max=2.09D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.47D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.71D-09 Max=3.00D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.83D-09 Max=2.75D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.70D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.97D-10 Max=9.67D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.92D-10 Max=3.24D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.98D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.24D-10 Max=6.26D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.82D-11 Max=3.81D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.28D-11 Max=2.24D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.81D-11 Max=9.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.4996 496.02 0.0015 1.114 -1344.86054955 2 2.480-?Sym 2.7993 442.91 0.0225 1.288 3 2.223-?Sym 2.9468 420.75 0.0306 0.985 4 2.076-?Sym 3.1201 397.38 1.0205 0.827 5 2.410-?Sym 3.3450 370.65 0.0138 1.202 6 2.917-?Sym 3.4006 364.59 0.0907 1.878 7 2.342-?Sym 3.6211 342.39 0.0538 1.121 8 2.576-?Sym 3.6692 337.90 0.4574 1.408 9 2.173-?Sym 3.9051 317.50 0.0035 0.930 10 3.137-?Sym 4.1723 297.16 0.0080 2.211 11 2.712-?Sym 4.2772 289.87 0.0102 1.589 12 3.096-?Sym 4.3094 287.71 0.0008 2.146 13 2.290-?Sym 4.3616 284.26 0.0043 1.061 14 2.591-?Sym 4.3858 282.70 0.0012 1.429 15 2.685-?Sym 4.4017 281.67 0.0224 1.553 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.01D-04 Max=2.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.71D-05 Max=7.16D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.95D-05 Max=5.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.68D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.86D-06 Max=4.63D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.92D-06 Max=3.00D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-06 Max=8.41D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.97D-07 Max=4.11D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.22D-07 Max=3.48D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.68D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.38D-08 Max=4.33D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.62D-08 Max=3.54D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.35D-08 Max=2.08D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.45D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.68D-09 Max=2.94D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.81D-09 Max=2.73D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.68D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.85D-10 Max=9.65D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.90D-10 Max=3.33D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.97D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.23D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.78D-11 Max=3.80D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.26D-11 Max=2.21D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.78D-11 Max=8.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.4992 496.09 0.0014 1.114 -1344.86055021 2 2.481-?Sym 2.7994 442.89 0.0224 1.288 3 2.223-?Sym 2.9468 420.74 0.0302 0.986 4 2.076-?Sym 3.1193 397.48 1.0217 0.827 5 2.410-?Sym 3.3446 370.70 0.0135 1.202 6 2.917-?Sym 3.4006 364.60 0.0906 1.877 7 2.342-?Sym 3.6213 342.38 0.0535 1.121 8 2.576-?Sym 3.6689 337.93 0.4580 1.409 9 2.173-?Sym 3.9045 317.54 0.0035 0.930 10 3.137-?Sym 4.1725 297.15 0.0080 2.210 11 2.713-?Sym 4.2770 289.88 0.0101 1.590 12 3.092-?Sym 4.3100 287.66 0.0008 2.140 13 2.289-?Sym 4.3611 284.30 0.0042 1.060 14 2.591-?Sym 4.3859 282.69 0.0012 1.428 15 2.683-?Sym 4.4018 281.67 0.0225 1.550 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.00D-04 Max=2.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.71D-05 Max=6.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.96D-05 Max=5.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.85D-06 Max=4.62D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.90D-06 Max=2.98D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-06 Max=8.57D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.85D-07 Max=3.94D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.14D-07 Max=3.40D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.64D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.10D-08 Max=4.13D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.45D-08 Max=3.37D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.30D-08 Max=2.06D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.43D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.64D-09 Max=2.88D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.77D-09 Max=2.69D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.65D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.72D-10 Max=9.56D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.87D-10 Max=3.40D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.95D-10 Max=1.81D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.23D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.74D-11 Max=3.81D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.24D-11 Max=2.19D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.83D-11 Max=9.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.335-?Sym 2.4990 496.13 0.0014 1.113 -1344.86055072 2 2.481-?Sym 2.7994 442.90 0.0224 1.288 3 2.223-?Sym 2.9469 420.73 0.0302 0.985 4 2.076-?Sym 3.1189 397.52 1.0225 0.827 5 2.410-?Sym 3.3443 370.74 0.0132 1.202 6 2.917-?Sym 3.4005 364.60 0.0906 1.877 7 2.342-?Sym 3.6214 342.37 0.0532 1.121 8 2.576-?Sym 3.6688 337.94 0.4582 1.409 9 2.173-?Sym 3.9043 317.56 0.0035 0.930 10 3.137-?Sym 4.1725 297.14 0.0081 2.210 11 2.713-?Sym 4.2770 289.88 0.0101 1.590 12 3.089-?Sym 4.3103 287.65 0.0008 2.136 13 2.289-?Sym 4.3608 284.31 0.0042 1.060 14 2.592-?Sym 4.3860 282.68 0.0011 1.429 15 2.683-?Sym 4.4018 281.67 0.0226 1.549 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.00D-04 Max=2.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.70D-05 Max=6.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.96D-05 Max=5.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.70D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-05 Max=1.36D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.83D-06 Max=4.60D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.89D-06 Max=2.97D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.88D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-06 Max=8.77D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.73D-07 Max=3.71D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.05D-07 Max=3.30D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.61D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.83D-08 Max=4.06D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.27D-08 Max=3.22D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.25D-08 Max=2.03D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.41D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.60D-09 Max=2.83D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.74D-09 Max=2.65D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.63D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.55D-10 Max=9.43D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.82D-10 Max=3.47D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.93D-10 Max=1.79D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.22D-10 Max=6.24D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.71D-11 Max=3.82D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.22D-11 Max=2.19D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.83D-11 Max=9.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.335-?Sym 2.4991 496.11 0.0014 1.113 -1344.86055132 2 2.481-?Sym 2.7997 442.85 0.0222 1.289 3 2.223-?Sym 2.9472 420.68 0.0307 0.985 4 2.076-?Sym 3.1190 397.51 1.0229 0.827 5 2.410-?Sym 3.3444 370.72 0.0127 1.202 6 2.917-?Sym 3.4004 364.62 0.0906 1.878 7 2.342-?Sym 3.6218 342.33 0.0528 1.121 8 2.576-?Sym 3.6692 337.90 0.4582 1.409 9 2.173-?Sym 3.9046 317.54 0.0034 0.930 10 3.137-?Sym 4.1724 297.16 0.0081 2.210 11 2.712-?Sym 4.2771 289.88 0.0102 1.589 12 3.089-?Sym 4.3104 287.64 0.0008 2.135 13 2.289-?Sym 4.3610 284.30 0.0042 1.060 14 2.594-?Sym 4.3861 282.68 0.0009 1.432 15 2.684-?Sym 4.4019 281.66 0.0227 1.550 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.99D-04 Max=2.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.70D-05 Max=7.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.96D-05 Max=5.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.70D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.82D-06 Max=4.58D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.88D-06 Max=2.96D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.87D-06 Max=1.56D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-06 Max=8.91D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.62D-07 Max=3.50D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.97D-07 Max=3.19D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.57D-07 Max=1.08D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.59D-08 Max=4.05D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.10D-08 Max=3.05D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.19D-08 Max=1.99D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.38D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.55D-09 Max=2.94D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.71D-09 Max=2.61D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.60D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.38D-10 Max=9.27D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.77D-10 Max=3.51D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.92D-10 Max=1.77D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.22D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.67D-11 Max=3.85D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.22D-11 Max=2.21D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=1.81D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.55D-11 Max=4.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 28 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.335-?Sym 2.4996 496.02 0.0014 1.113 -1344.86055207 2 2.481-?Sym 2.8001 442.79 0.0221 1.289 3 2.223-?Sym 2.9477 420.61 0.0316 0.985 4 2.076-?Sym 3.1197 397.42 1.0228 0.827 5 2.410-?Sym 3.3447 370.69 0.0121 1.202 6 2.918-?Sym 3.4003 364.63 0.0908 1.878 7 2.342-?Sym 3.6224 342.27 0.0522 1.122 8 2.576-?Sym 3.6700 337.83 0.4580 1.409 9 2.173-?Sym 3.9051 317.49 0.0034 0.930 10 3.137-?Sym 4.1720 297.18 0.0081 2.210 11 2.712-?Sym 4.2773 289.87 0.0104 1.589 12 3.090-?Sym 4.3102 287.65 0.0009 2.137 13 2.290-?Sym 4.3615 284.27 0.0043 1.061 14 2.598-?Sym 4.3863 282.67 0.0007 1.437 15 2.685-?Sym 4.4020 281.65 0.0229 1.553 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-04 Max=6.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.99D-04 Max=2.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.68D-05 Max=7.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.95D-05 Max=5.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.70D-05 Max=1.92D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.81D-06 Max=4.55D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.87D-06 Max=2.95D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-06 Max=1.56D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-06 Max=9.08D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.51D-07 Max=3.22D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.88D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.31D-08 Max=3.99D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.89D-08 Max=2.84D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.11D-08 Max=1.92D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.34D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.49D-09 Max=3.05D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.67D-09 Max=2.55D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.57D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.14D-10 Max=9.01D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.70D-10 Max=3.54D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.89D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.21D-10 Max=6.23D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.64D-11 Max=3.88D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.20D-11 Max=2.23D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.75D-11 Max=9.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.335-?Sym 2.4999 495.96 0.0014 1.114 -1344.86055262 2 2.481-?Sym 2.8002 442.77 0.0220 1.289 3 2.223-?Sym 2.9479 420.59 0.0322 0.985 4 2.076-?Sym 3.1203 397.34 1.0223 0.827 5 2.410-?Sym 3.3451 370.65 0.0119 1.202 6 2.918-?Sym 3.4002 364.64 0.0909 1.878 7 2.343-?Sym 3.6228 342.24 0.0519 1.122 8 2.576-?Sym 3.6705 337.79 0.4577 1.409 9 2.173-?Sym 3.9057 317.45 0.0034 0.930 10 3.137-?Sym 4.1718 297.20 0.0081 2.210 11 2.712-?Sym 4.2774 289.86 0.0105 1.589 12 3.093-?Sym 4.3098 287.68 0.0009 2.141 13 2.290-?Sym 4.3619 284.24 0.0043 1.061 14 2.599-?Sym 4.3863 282.66 0.0006 1.439 15 2.687-?Sym 4.4021 281.65 0.0229 1.554 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-04 Max=6.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.99D-04 Max=2.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.67D-05 Max=7.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.95D-05 Max=5.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.68D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.81D-06 Max=4.54D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.86D-06 Max=2.96D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-06 Max=1.56D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-06 Max=9.12D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.49D-07 Max=3.16D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.86D-07 Max=2.98D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.26D-08 Max=3.95D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.85D-08 Max=2.79D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.09D-08 Max=1.90D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.33D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.48D-09 Max=3.06D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.66D-09 Max=2.54D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.56D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.09D-10 Max=8.97D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.67D-10 Max=3.54D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.88D-10 Max=1.73D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.21D-10 Max=6.23D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.63D-11 Max=3.90D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.19D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=1.77D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.56D-11 Max=5.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 28 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.5000 495.93 0.0015 1.114 -1344.86055308 2 2.481-?Sym 2.8000 442.79 0.0221 1.289 3 2.223-?Sym 2.9480 420.57 0.0326 0.985 4 2.076-?Sym 3.1208 397.28 1.0214 0.827 5 2.410-?Sym 3.3455 370.60 0.0120 1.202 6 2.918-?Sym 3.4001 364.65 0.0910 1.878 7 2.343-?Sym 3.6229 342.22 0.0517 1.123 8 2.576-?Sym 3.6707 337.76 0.4576 1.409 9 2.173-?Sym 3.9061 317.41 0.0035 0.930 10 3.137-?Sym 4.1716 297.21 0.0081 2.210 11 2.712-?Sym 4.2775 289.85 0.0105 1.588 12 3.096-?Sym 4.3095 287.70 0.0009 2.146 13 2.291-?Sym 4.3623 284.22 0.0043 1.062 14 2.600-?Sym 4.3863 282.66 0.0006 1.440 15 2.688-?Sym 4.4021 281.65 0.0229 1.556 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-04 Max=6.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.99D-04 Max=2.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.66D-05 Max=7.14D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.94D-05 Max=5.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.68D-05 Max=1.90D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.81D-06 Max=4.54D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.87D-06 Max=2.97D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.86D-06 Max=1.56D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-06 Max=9.10D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.52D-07 Max=3.22D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.89D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-07 Max=1.08D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.34D-08 Max=3.94D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.92D-08 Max=2.85D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.11D-08 Max=1.92D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.34D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.50D-09 Max=3.01D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.67D-09 Max=2.55D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.57D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.15D-10 Max=9.07D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.69D-10 Max=3.54D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.89D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.21D-10 Max=6.24D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.64D-11 Max=3.91D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.20D-11 Max=2.27D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=1.78D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.50D-11 Max=3.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 28 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.4999 495.96 0.0015 1.114 -1344.86055374 2 2.481-?Sym 2.7997 442.85 0.0222 1.289 3 2.223-?Sym 2.9479 420.59 0.0328 0.985 4 2.076-?Sym 3.1211 397.25 1.0203 0.827 5 2.410-?Sym 3.3458 370.56 0.0124 1.201 6 2.918-?Sym 3.4000 364.66 0.0910 1.878 7 2.343-?Sym 3.6227 342.25 0.0517 1.123 8 2.576-?Sym 3.6707 337.77 0.4577 1.409 9 2.173-?Sym 3.9064 317.39 0.0036 0.930 10 3.137-?Sym 4.1715 297.21 0.0081 2.210 11 2.712-?Sym 4.2776 289.84 0.0105 1.588 12 3.098-?Sym 4.3091 287.72 0.0009 2.150 13 2.291-?Sym 4.3625 284.21 0.0043 1.062 14 2.598-?Sym 4.3862 282.67 0.0006 1.437 15 2.688-?Sym 4.4021 281.65 0.0228 1.556 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.25D-04 Max=6.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.00D-04 Max=2.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.66D-05 Max=6.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=5.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.89D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.83D-06 Max=4.55D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.88D-06 Max=2.98D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.87D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.11D-06 Max=8.98D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.63D-07 Max=3.45D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.97D-07 Max=3.16D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.57D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.63D-08 Max=3.96D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.13D-08 Max=3.05D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.19D-08 Max=1.98D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.38D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.56D-09 Max=2.87D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.71D-09 Max=2.60D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.60D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.38D-10 Max=9.35D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.76D-10 Max=3.51D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.92D-10 Max=1.77D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.22D-10 Max=6.28D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.66D-11 Max=3.91D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.24D-11 Max=2.28D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=1.83D-11 Max=1.02D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.52D-11 Max=3.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 28 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.4995 496.03 0.0016 1.114 -1344.86055469 2 2.481-?Sym 2.7989 442.97 0.0225 1.288 3 2.223-?Sym 2.9476 420.62 0.0323 0.985 4 2.076-?Sym 3.1210 397.26 1.0188 0.828 5 2.409-?Sym 3.3461 370.53 0.0135 1.201 6 2.917-?Sym 3.4000 364.66 0.0908 1.877 7 2.343-?Sym 3.6220 342.31 0.0520 1.123 8 2.576-?Sym 3.6700 337.84 0.4582 1.409 9 2.173-?Sym 3.9064 317.39 0.0037 0.930 10 3.137-?Sym 4.1717 297.20 0.0080 2.211 11 2.711-?Sym 4.2776 289.84 0.0104 1.588 12 3.101-?Sym 4.3088 287.74 0.0009 2.154 13 2.292-?Sym 4.3623 284.22 0.0043 1.063 14 2.593-?Sym 4.3860 282.68 0.0007 1.432 15 2.688-?Sym 4.4019 281.66 0.0227 1.557 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.00D-04 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.68D-05 Max=7.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.92D-05 Max=4.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.88D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-05 Max=1.34D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.86D-06 Max=4.57D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.91D-06 Max=3.01D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-06 Max=8.66D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.86D-07 Max=3.84D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.14D-07 Max=3.37D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.65D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.19D-08 Max=4.18D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.51D-08 Max=3.40D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.32D-08 Max=2.05D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.44D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.65D-09 Max=2.90D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.78D-09 Max=2.69D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.66D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.72D-10 Max=9.66D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.86D-10 Max=3.40D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.96D-10 Max=1.80D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.23D-10 Max=6.30D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.73D-11 Max=3.87D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.24D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.78D-11 Max=9.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. 0.8212 1 2.336-?Sym 2.4994 496.05 0.0016 1.114 -1344.86055499 2 2.480-?Sym 2.7984 443.05 0.0227 1.288 3 2.223-?Sym 2.9474 420.65 0.0317 0.985 4 2.076-?Sym 3.1207 397.29 1.0184 0.828 5 2.409-?Sym 3.3460 370.55 0.0141 1.201 6 2.917-?Sym 3.4001 364.65 0.0908 1.877 7 2.343-?Sym 3.6214 342.36 0.0524 1.123 8 2.576-?Sym 3.6693 337.89 0.4585 1.409 9 2.173-?Sym 3.9061 317.41 0.0038 0.930 10 3.137-?Sym 4.1719 297.19 0.0079 2.211 11 2.712-?Sym 4.2776 289.85 0.0103 1.588 12 3.100-?Sym 4.3088 287.75 0.0009 2.153 13 2.291-?Sym 4.3619 284.24 0.0042 1.063 14 2.591-?Sym 4.3859 282.69 0.0008 1.428 15 2.688-?Sym 4.4018 281.67 0.0226 1.556 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.01D-04 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.69D-05 Max=7.18D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=4.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.87D-06 Max=4.58D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.92D-06 Max=3.02D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-06 Max=8.50D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.97D-07 Max=3.99D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.21D-07 Max=3.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.68D-07 Max=9.90D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.43D-08 Max=4.36D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.66D-08 Max=3.56D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.36D-08 Max=2.07D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.68D-09 Max=2.96D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.81D-09 Max=2.72D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.68D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.85D-10 Max=9.74D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.90D-10 Max=3.34D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.97D-10 Max=1.82D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.24D-10 Max=6.31D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.77D-11 Max=3.84D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.26D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.76D-11 Max=9.09D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -1344.95240604943 -1344.95240820600 -0.000002156563 -1344.95240828174 -0.000000075740 -1344.95240828714 -0.000000005402 -1344.95240829036 -0.000000003225 -1344.95240829050 -0.000000000131 -1344.95240829058 -0.000000000085 -1344.95240829058 -0.000000000002 -1344.95240829056 0.000000000024 -1344.95240829075 -0.000000000186 -1344.95240829064 0.000000000110 -1344.95240829089 -0.000000000256 -1344.95240829082 0.000000000071 -1344.95240829068 0.000000000144 -1344.95240829076 -0.000000000078 -1344.95240829 15 0.8212 1.332563436607e+03 -9.026278533163e+03 3.396177227080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2044909 IEndB= 2044909 NGot= 5502926848 MDV= 5501728040 LenX= 5501728040 LenY= 5501145108 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.8212 1 2.336-?Sym 2.4995 496.05 0.0016 1.114 -1344.86055504 2 2.480-?Sym 2.7983 443.07 0.0227 1.288 3 2.223-?Sym 2.9473 420.67 0.0316 0.985 4 2.076-?Sym 3.1207 397.30 1.0185 0.828 5 2.409-?Sym 3.3459 370.56 0.0141 1.201 6 2.916-?Sym 3.4001 364.65 0.0909 1.876 7 2.343-?Sym 3.6213 342.38 0.0525 1.123 8 2.576-?Sym 3.6692 337.91 0.4586 1.409 9 2.173-?Sym 3.9060 317.42 0.0038 0.930 10 3.137-?Sym 4.1720 297.18 0.0079 2.211 11 2.712-?Sym 4.2776 289.85 0.0103 1.588 12 3.100-?Sym 4.3088 287.74 0.0009 2.152 13 2.291-?Sym 4.3618 284.25 0.0042 1.063 14 2.590-?Sym 4.3859 282.69 0.0008 1.427 15 2.687-?Sym 4.4018 281.67 0.0226 1.556 Minotr: UHF open shell wavefunction. Computing CIS/TD-HF/TD-KS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Frozen-core window. 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-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502924768 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations separately, MaxMat= 96. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=5.26D-04 Max=6.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.01D-04 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.45D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.69D-05 Max=7.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=4.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.87D-06 Max=4.58D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.92D-06 Max=3.02D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-06 Max=8.48D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-07 Max=4.01D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.22D-07 Max=3.45D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-07 Max=9.88D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.46D-08 Max=4.38D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.68D-08 Max=3.58D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.36D-08 Max=2.07D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.46D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.69D-09 Max=2.97D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.81D-09 Max=2.72D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.68D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.86D-10 Max=9.75D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.91D-10 Max=3.34D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.97D-10 Max=1.82D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.24D-10 Max=6.31D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.77D-11 Max=3.84D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.26D-11 Max=2.24D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.78D-11 Max=9.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. (Enter /mnt/data/applications/G09/g09/l716.exe) 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.00721 0.03050 -0.01128 -0.00754 0.01037 0.00045 0.00463 0.00018 0.00024 -0.00184 -0.00091 0.00774 0.00592 0.00612 -0.00312 -0.00064 -0.00323 -0.00067 0.00509 0.00040 0.00041 0.02485 -0.00411 -0.00709 0.00237 -0.00008 0.00610 0.00012 0.00290 -0.00119 -0.00052 0.00246 0.00035 0.00061 0.00005 -0.00007 0.00060 0.00012 0.00003 0.00000 -0.00001 -0.00001 0.00469 0.00009 0.00696 0.00293 -0.00058 -0.00012 0.00071 0.00017 0.00047 0.00071 0.00008 -0.00002 -0.00001 0.00007 0.00003 0.00000 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Gaussian 09 16-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 UCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 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nprocshared=36 mem=41GB chk=FLUOar3m2_rad_MeButa.chk #p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoat 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-40,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Fluorescence transitions Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0460396837 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.1439887 0.0617823 0.0444487 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. NBasis= 890 RedAO= T EigKep= 1.19D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 9.88D-07 NBFU= 881 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= 866 866 866 869 872 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.10406982917 -1345.15901937562 -0.054949546448 -1345.21481565073 -0.055796275115 -1345.21528245859 -0.000466807861 -1345.21544372037 -0.000161261775 -1345.21544527116 -0.000001550788 -1345.21544546336 -0.000000192203 -1345.21544550131 -0.000000037950 -1345.21544551085 -0.000000009541 -1345.21544551342 -0.000000002566 -1345.21544551520 -0.000000001782 -1345.21544551598 -0.000000000782 -1345.21544551625 -0.000000000267 -1345.21544551643 -0.000000000178 -1345.21544551641 0.000000000011 -1345.21544551641 0.000000000002 -1345.21544551641 0.000000000006 -1345.21544551641 -0.000000000007 -1345.21544551620 0.000000000213 -1345.21544552 19 0.8207 1.339927985066e+03 -9.034979472146e+03 3.397250580379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2855332 IEndB= 2855332 NGot= 5502926848 MDV= 5501185691 LenX= 5501185691 LenY= 5500334685 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.8207 1 2.331-?Sym 2.4835 499.24 0.0012 1.108 -1345.12417990 2 2.477-?Sym 2.7870 444.87 0.0179 1.284 3 2.224-?Sym 2.9249 423.89 0.0136 0.987 4 2.075-?Sym 3.1775 390.20 0.9081 0.826 5 2.418-?Sym 3.3308 372.23 0.0075 1.212 6 2.956-?Sym 3.3971 364.97 0.0634 1.934 7 2.347-?Sym 3.6019 344.21 0.0604 1.128 8 2.537-?Sym 3.6953 335.52 0.4004 1.359 9 2.171-?Sym 3.9277 315.66 0.0026 0.928 10 3.153-?Sym 4.1652 297.67 0.0087 2.236 11 2.720-?Sym 4.2550 291.38 0.0067 1.599 12 3.075-?Sym 4.2932 288.79 0.0013 2.113 13 2.548-?Sym 4.3659 283.98 0.0039 1.373 14 2.436-?Sym 4.3837 282.83 0.0006 1.234 15 2.803-?Sym 4.4016 281.68 0.0261 1.714 16 2.402-?Sym 4.4415 279.15 0.0117 1.193 17 2.580-?Sym 4.4937 275.91 0.0088 1.414 18 2.353-?Sym 4.5148 274.62 0.0100 1.135 19 2.839-?Sym 4.6310 267.73 0.0424 1.765 20 2.990-?Sym 4.7280 262.23 0.0098 1.985 21 2.896-?Sym 4.7678 260.04 0.0022 1.847 22 3.023-?Sym 4.7928 258.69 0.0001 2.034 23 2.537-?Sym 4.8186 257.31 0.0007 1.359 24 2.392-?Sym 4.8458 255.86 0.0154 1.180 25 2.369-?Sym 4.8553 255.36 0.0072 1.153 26 2.294-?Sym 4.8767 254.24 0.0130 1.066 27 2.527-?Sym 4.9358 251.19 0.0059 1.346 28 3.067-?Sym 4.9851 248.71 0.0024 2.101 29 2.504-?Sym 5.0233 246.82 0.0088 1.318 30 2.332-?Sym 5.0722 244.44 0.0219 1.109 31 2.803-?Sym 5.1000 243.10 0.0712 1.714 32 2.220-?Sym 5.1774 239.47 0.0148 0.982 33 2.239-?Sym 5.1897 238.90 0.0042 1.003 34 2.257-?Sym 5.2173 237.64 0.0378 1.024 35 2.209-?Sym 5.2486 236.23 0.0154 0.970 36 2.204-?Sym 5.3235 232.90 0.0125 0.965 37 2.344-?Sym 5.3632 231.17 0.0098 1.124 38 2.570-?Sym 5.4018 229.53 0.0095 1.401 39 2.788-?Sym 5.4237 228.60 0.0015 1.694 40 2.207-?Sym 5.4413 227.86 0.0054 0.968 41 2.649-?Sym 5.4496 227.51 0.0045 1.505 42 2.334-?Sym 5.4799 226.25 0.0069 1.112 43 2.472-?Sym 5.5437 223.65 0.0467 1.278 44 2.870-?Sym 5.6165 220.75 0.0110 1.810 45 2.357-?Sym 5.6597 219.06 0.0271 1.138 46 2.242-?Sym 5.6781 218.35 0.0039 1.006 47 2.379-?Sym 5.7009 217.48 0.0017 1.165 48 2.571-?Sym 5.7252 216.56 0.0090 1.403 49 2.377-?Sym 5.7762 214.65 0.0025 1.163 50 2.582-?Sym 5.8026 213.67 0.0023 1.416 51 2.899-?Sym 5.8475 212.03 0.0220 1.852 52 3.053-?Sym 5.8590 211.61 0.0184 2.080 53 2.273-?Sym 5.8675 211.31 0.0016 1.042 54 2.837-?Sym 5.9070 209.89 0.0470 1.763 55 2.512-?Sym 5.9226 209.34 0.0042 1.327 56 2.569-?Sym 5.9527 208.28 0.0051 1.400 57 2.867-?Sym 5.9607 208.00 0.0037 1.804 58 2.474-?Sym 5.9628 207.93 0.0019 1.280 59 2.733-?Sym 5.9822 207.26 0.0050 1.617 60 2.902-?Sym 6.0007 206.61 0.0121 1.856 61 2.631-?Sym 6.0225 205.87 0.0130 1.480 62 2.376-?Sym 6.0443 205.13 0.0170 1.161 63 2.323-?Sym 6.0658 204.40 0.0008 1.100 64 2.842-?Sym 6.0965 203.37 0.0438 1.769 65 2.341-?Sym 6.1073 203.01 0.0022 1.120 66 2.367-?Sym 6.1284 202.31 0.0054 1.151 PT528597.699S 2024-07-16T19:04:15.000 -10.29419 -10.29406 -10.29397 -10.29394 -10.29382 -10.27795 -10.27770 -10.27663 -10.27649 -10.25657 -10.25506 -10.25350 -10.25329 -10.25301 -10.25027 -10.24964 -10.24931 -10.24908 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23.94168 23.95631 23.96887 23.96929 23.97381 23.98610 23.99794 23.99880 24.00766 24.02138 24.02883 24.03137 24.03592 24.06091 24.09154 24.13757 24.18353 24.21471 24.21888 24.26074 24.26993 24.27556 35.66162 35.66423 49.97229 49.97325 0.4852 -0.1669 -0.1252 0.5281 -191.0341 -198.4225 -174.3730 -0.2081 -0.4506 -3.3849 -3.0909 -10.4793 13.5702 -0.2081 -0.4506 -3.3849 0.0305 -68.6617 8.3416 70.9720 29.1392 -24.0667 -1.4609 8.5601 143.9948 21.4907 -728.7510 -23649.7162 -8606.5835 -57.3256 -27.7836 129.6598 -214.5031 -14.1521 47.7836 -3480.8605 -1653.2651 -5511.6954 -58.9860 -145.7465 -198.1839 GINC-KIMIK2227 EGARCIAP 2024-07-16T00:00:00.000 0 Fluorescence transitions 0 2 Version=EM64L-G09RevD.01 HF=-1345.2154455 S2=0.820709 S2-1=0. S2A=0.754594 RMSD=7.893e-10 PG=C01 [X(C28H31N2O2)] 0 0.0360410297 -0.0036621364 1.1931854806 0 0.0659929958 -1.2586760678 0.5131425523 0 0.6912294625 -1.4212338592 -0.7711381269 0 -0.5318699566 -2.4488094991 1.071057288 0 0.6999571594 -2.616363543 -1.4329228695 0 1.224098201 -0.579978924 -1.2003549186 0 -0.5411621721 -3.6438128291 0.3975920708 0 -1.0384764037 -2.3810525324 2.0269239963 0 0.0615489907 -3.7770718273 -0.8842007404 0 1.2442004679 -2.6967703312 -2.3672083811 0 -1.0535778882 -4.4860628045 0.8467866138 0 0.0091957021 0.0099850463 2.6687762868 0 -0.801215255 0.9123647461 3.3772773718 0 0.7840914144 -0.8866991334 3.4210216712 0 -0.8338764785 0.9144583733 4.7650459617 0 -1.4263762474 1.6057694277 2.8239678165 0 0.7532674093 -0.8760667906 4.8101253074 0 1.4275585181 -1.5905129638 2.9031009371 0 -0.0542206587 0.0238963855 5.5098784608 0 -1.4824839477 1.616979698 5.2818428711 0 1.3707213974 -1.579894416 5.3618922159 0 0.0310722747 1.2395607843 0.4872023262 0 0.6008559836 2.4376923714 1.0404134281 0 -0.5288752319 1.3697262998 -0.8277223937 0 0.6176958202 3.6259203993 0.3511294597 0 1.0538388621 2.3975041473 2.0244379144 0 -0.5305160725 2.5583974028 -1.5065542375 0 -0.9958011828 0.5048127643 -1.2850363754 0 0.0475073961 3.7376113537 -0.9455002202 0 -0.9649707726 2.5919892717 -2.4991108972 0 -0.382193527 -6.1919478501 -0.9252973972 0 -0.2366404258 -4.9732264392 -3.0059630766 0 0.1190636354 -7.4209442586 -1.6687841368 0 -1.4837111006 -6.2088459486 -0.8875905524 0 -0.0021420906 -6.2292086742 0.0975213716 0 0.2640938902 -6.2397906533 -3.6765272475 0 -1.3298109736 -4.9026004486 -3.1278365197 0 0.2102235062 -4.10736101 -3.4937459175 0 -0.3164671871 -8.3241481989 -1.236950663 0 1.2144650819 -7.4801363696 -1.5880928044 0 -0.0684303615 -6.2751898956 -4.7157553419 0 1.3635854768 -6.2669124381 -3.6521075695 0 0.099150032 -4.9835134675 -1.5804711258 0 -0.2574080683 -7.3953819985 -3.036878553 0 0.0860352173 4.9190290037 -1.6867905691 0 -1.1360909523 5.3479749495 -2.3704858012 0 0.8320478685 6.0551162419 -1.1622852969 0 -0.8123735217 6.3787635634 -3.4369506207 0 -1.8356698927 5.7854630837 -1.6397336169 0 -1.6295096453 4.4962122696 -2.8372770446 0 1.086500946 7.0664678363 -2.2694946075 0 0.2855744708 6.5420354169 -0.3379380854 0 1.7967526493 5.7143392045 -0.7810352333 0 -1.7317420925 6.766234734 -3.8802046184 0 -0.2002877596 5.9198830004 -4.2275399248 0 -0.1222979867 7.4884676403 -2.8817115661 0 1.5632083536 7.9590909918 -1.8597350057 0 1.749730596 6.6247884999 -3.0278420909 0 1.066643246 4.4901251076 0.8250853272 0 -0.0660754973 0.0556021342 7.015236501 0 0.630689456 0.8114972494 7.394409618 0 -1.0584773741 0.3053456813 7.4002305805 0 0.2323637333 -0.9074542312 7.4370104085 Gaussian 09 16-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 UB3LYP TD-FC 6-311+G(d,p) SP #p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:.036,-.0037,1.1932;.066,-1.2587,.5131;.6912,-1.4212,-.7711;-.5319,-2.4488,1.0711;.7,-2.6164,-1.4329;1.2241,-.58,-1.2004;-.5412,-3.6438,.3976;-1.0385,-2.3811,2.0269;.0615,-3.7771,-.8842;1.2442,-2.6968,-2.3672;-1.0536,-4.4861,.8468;.0092,.01,2.6688;-.8012,.9124,3.3773;.7841,-.8867,3.421;-.8339,.9145,4.765;-1.4264,1.6058,2.824;.7533,-.8761,4.8101;1.4276,-1.5905,2.9031;-.0542,.0239,5.5099;-1.4825,1.617,5.2818;1.3707,-1.5799,5.3619;.0311,1.2396,.4872;.6009,2.4377,1.0404;-.5289,1.3697,-.8277;.6177,3.6259,.3511;1.0538,2.3975,2.0244;-.5305,2.5584,-1.5066;-.9958,.5048,-1.285;.0475,3.7376,-.9455;-.965,2.592,-2.4991;-.3822,-6.1919,-.9253;-.2366,-4.9732,-3.006;.1191,-7.4209,-1.6688;-1.4837,-6.2088,-.8876;-.0021,-6.2292,.0975;.2641,-6.2398,-3.6765;-1.3298,-4.9026,-3.1278;.2102,-4.1074,-3.4937;-.3165,-8.3241,-1.237;1.2145,-7.4801,-1.5881;-.0684,-6.2752,-4.7158;1.3636,-6.2669,-3.6521;.0992,-4.9835,-1.5805;-.2574,-7.3954,-3.0369;.086,4.919,-1.6868;-1.1361,5.348,-2.3705;.832,6.0551,-1.1623;-.8124,6.3788,-3.437;-1.8357,5.7855,-1.6397;-1.6295,4.4962,-2.8373;1.0865,7.0665,-2.2695;.2856,6.542,-.3379;1.7968,5.7143,-.781;-1.7317,6.7662,-3.8802;-.2003,5.9199,-4.2275;-.1223,7.4885,-2.8817;1.5632,7.9591,-1.8597;1.7497,6.6248,-3.0278;1.0666,4.4901,.8251;-.0661,.0556,7.0152;.6307,.8115,7.3944;-1.0585,.3053,7.4002;.2324,-.9075,7.437; nprocshared=36 mem=41GB chk=FLUOar3m2_rad_MeButa.chk #p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutan 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-5,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 8/6=1,10=2,107=1,108=66/1 9/8=1,41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Energy of S1 with B3LYP Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0659720692 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.1439887 0.0617823 0.0444487 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. NBasis= 890 RedAO= T EigKep= 1.19D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 9.88D-07 NBFU= 881 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= 866 866 866 869 872 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.95988943357 -1345.96510983110 -0.005220397530 -1345.96518360824 -0.000073777141 -1345.96531329290 -0.000129684665 -1345.96544031074 -0.000127017835 -1345.96546081733 -0.000020506590 -1345.96547180548 -0.000010988152 -1345.96547371800 -0.000001912525 -1345.96547415022 -0.000000432221 -1345.96547423609 -0.000000085869 -1345.96547426811 -0.000000032018 -1345.96547427230 -0.000000004190 -1345.96547427301 -0.000000000706 -1345.96547427303 -0.000000000028 -1345.96547427320 -0.000000000165 -1345.96547427303 0.000000000167 -1345.96547427308 -0.000000000052 -1345.96547427312 -0.000000000040 -1345.96547427322 -0.000000000093 -1345.96547427311 0.000000000104 -1345.96547427325 -0.000000000138 -1345.96547427316 0.000000000086 -1345.96547427312 0.000000000045 -1345.96547427302 0.000000000096 -1345.96547427 24 0.7780 1.340043592390e+03 -9.035344312776e+03 3.396769717313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2855332 IEndB= 2855332 NGot= 5502926848 MDV= 5501185691 LenX= 5501185691 LenY= 5500334685 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7780 1 2.120-?Sym 2.2375 554.12 0.0048 0.873 -1345.88324818 2 2.072-?Sym 2.4278 510.68 0.0138 0.823 3 2.139-?Sym 2.4834 499.25 0.0298 0.893 4 2.036-?Sym 2.7707 447.48 0.7520 0.786 5 2.136-?Sym 2.9111 425.90 0.0193 0.890 6 2.092-?Sym 2.9965 413.76 0.1076 0.845 7 2.104-?Sym 3.0378 408.14 0.2504 0.857 8 2.074-?Sym 3.3629 368.69 0.0022 0.825 9 2.804-?Sym 3.5142 352.81 0.0951 1.715 10 2.152-?Sym 3.6801 336.91 0.0004 0.908 11 2.063-?Sym 3.7150 333.74 0.0055 0.814 12 2.833-?Sym 3.7450 331.06 0.0201 1.757 13 2.170-?Sym 3.7819 327.84 0.0014 0.927 14 2.400-?Sym 3.8241 324.22 0.0002 1.190 15 2.140-?Sym 3.9090 317.18 0.0008 0.895 16 2.777-?Sym 3.9736 312.02 0.0066 1.677 17 2.773-?Sym 3.9782 311.66 0.0055 1.672 18 2.260-?Sym 3.9903 310.71 0.0093 1.027 19 2.165-?Sym 4.0188 308.51 0.0038 0.922 20 3.179-?Sym 4.0309 307.58 0.0085 2.277 21 2.203-?Sym 4.0797 303.91 0.0006 0.964 22 2.976-?Sym 4.1031 302.17 0.0194 1.964 23 2.176-?Sym 4.1242 300.62 0.0016 0.934 24 2.202-?Sym 4.2204 293.78 0.0019 0.962 25 2.117-?Sym 4.2632 290.82 0.0015 0.870 26 2.071-?Sym 4.2976 288.49 0.0271 0.822 27 3.054-?Sym 4.3002 288.32 0.0043 2.082 28 2.382-?Sym 4.3186 287.09 0.0050 1.169 29 2.641-?Sym 4.3428 285.49 0.0102 1.493 30 2.170-?Sym 4.3678 283.86 0.0025 0.927 31 2.214-?Sym 4.4436 279.02 0.0016 0.975 32 2.041-?Sym 4.4625 277.83 0.0978 0.792 33 2.073-?Sym 4.4702 277.36 0.0056 0.824 34 2.924-?Sym 4.5213 274.22 0.0018 1.887 35 3.001-?Sym 4.5466 272.70 0.0017 2.001 36 2.520-?Sym 4.5606 271.86 0.0186 1.338 37 3.245-?Sym 4.5705 271.27 0.0130 2.382 38 2.425-?Sym 4.5781 270.82 0.0692 1.221 39 2.157-?Sym 4.6220 268.25 0.0008 0.914 40 3.383-?Sym 4.6283 267.88 0.0001 2.611 41 2.072-?Sym 4.7119 263.13 0.0686 0.823 42 2.131-?Sym 4.7488 261.09 0.0016 0.885 43 3.282-?Sym 4.7702 259.92 0.0004 2.442 44 2.190-?Sym 4.7894 258.87 0.0139 0.949 45 3.261-?Sym 4.7982 258.39 0.0008 2.408 46 2.183-?Sym 4.8178 257.34 0.0003 0.942 47 2.189-?Sym 4.8750 254.32 0.0005 0.947 48 2.707-?Sym 4.8789 254.12 0.0149 1.581 49 2.373-?Sym 4.9019 252.93 0.0281 1.158 50 2.161-?Sym 4.9689 249.52 0.0006 0.917 51 2.352-?Sym 4.9745 249.24 0.0186 1.133 52 2.163-?Sym 4.9950 248.22 0.0015 0.920 53 2.973-?Sym 5.0053 247.71 0.0133 1.960 54 2.776-?Sym 5.0180 247.08 0.0062 1.677 55 2.338-?Sym 5.0323 246.38 0.0225 1.117 56 2.214-?Sym 5.0460 245.71 0.0006 0.975 57 2.291-?Sym 5.0688 244.60 0.0581 1.062 58 2.722-?Sym 5.0972 243.24 0.0026 1.603 59 2.582-?Sym 5.1064 242.80 0.0057 1.416 60 3.375-?Sym 5.1450 240.98 0.0003 2.598 61 2.269-?Sym 5.1679 239.91 0.0033 1.038 62 2.515-?Sym 5.2017 238.35 0.0017 1.331 63 2.775-?Sym 5.2184 237.59 0.0059 1.676 64 2.312-?Sym 5.2405 236.59 0.0030 1.087 65 2.242-?Sym 5.2587 235.77 0.0010 1.007 66 2.760-?Sym 5.2685 235.33 0.0024 1.654 PT728571.700S 2024-07-17T00:42:51.000 -10.22252 -10.22246 -10.22229 -10.22031 -10.21958 -10.20690 -10.20659 -10.20561 -10.20542 -10.18260 -10.18091 -10.18051 -10.18006 -10.17989 -10.17626 -10.17559 -10.17537 -10.17511 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23.82747 23.87169 23.87687 23.89324 23.90443 23.90473 23.91069 23.92321 23.93313 23.93395 23.94411 23.95854 23.96606 23.96864 23.97303 23.99858 24.02862 24.07477 24.12061 24.15159 24.15571 24.19786 24.20682 24.21241 35.60076 35.60344 49.92056 49.92154 0.4802 -0.1797 -0.4302 0.6692 -190.9678 -195.4883 -175.0472 -0.1350 -0.4033 -3.3207 -3.8000 -8.3205 12.1206 -0.1350 -0.4033 -3.3207 0.0962 -67.6169 1.5454 69.1985 28.7158 -24.0319 -1.6164 8.0003 133.4123 21.1600 -728.8934 -23445.5104 -8648.9048 -56.7575 -27.4154 129.0839 -210.1371 -13.5366 49.1384 -3481.8445 -1654.2494 -5482.6162 -58.1572 -140.0368 -192.6960 GINC-KIMIK2227 EGARCIAP 2024-07-17T00:00:00.000 0 Energy of S1 with B3LYP 0 2 Version=EM64L-G09RevD.01 HF=-1345.9654743 S2=0.777956 S2-1=0. S2A=0.750712 RMSD=3.703e-09 PG=C01 [X(C28H31N2O2)] 0 0.0360410297 -0.0036621364 1.1931854806 0 0.0659929958 -1.2586760678 0.5131425523 0 0.6912294625 -1.4212338592 -0.7711381269 0 -0.5318699566 -2.4488094991 1.071057288 0 0.6999571594 -2.616363543 -1.4329228695 0 1.224098201 -0.579978924 -1.2003549186 0 -0.5411621721 -3.6438128291 0.3975920708 0 -1.0384764037 -2.3810525324 2.0269239963 0 0.0615489907 -3.7770718273 -0.8842007404 0 1.2442004679 -2.6967703312 -2.3672083811 0 -1.0535778882 -4.4860628045 0.8467866138 0 0.0091957021 0.0099850463 2.6687762868 0 -0.801215255 0.9123647461 3.3772773718 0 0.7840914144 -0.8866991334 3.4210216712 0 -0.8338764785 0.9144583733 4.7650459617 0 -1.4263762474 1.6057694277 2.8239678165 0 0.7532674093 -0.8760667906 4.8101253074 0 1.4275585181 -1.5905129638 2.9031009371 0 -0.0542206587 0.0238963855 5.5098784608 0 -1.4824839477 1.616979698 5.2818428711 0 1.3707213974 -1.579894416 5.3618922159 0 0.0310722747 1.2395607843 0.4872023262 0 0.6008559836 2.4376923714 1.0404134281 0 -0.5288752319 1.3697262998 -0.8277223937 0 0.6176958202 3.6259203993 0.3511294597 0 1.0538388621 2.3975041473 2.0244379144 0 -0.5305160725 2.5583974028 -1.5065542375 0 -0.9958011828 0.5048127643 -1.2850363754 0 0.0475073961 3.7376113537 -0.9455002202 0 -0.9649707726 2.5919892717 -2.4991108972 0 -0.382193527 -6.1919478501 -0.9252973972 0 -0.2366404258 -4.9732264392 -3.0059630766 0 0.1190636354 -7.4209442586 -1.6687841368 0 -1.4837111006 -6.2088459486 -0.8875905524 0 -0.0021420906 -6.2292086742 0.0975213716 0 0.2640938902 -6.2397906533 -3.6765272475 0 -1.3298109736 -4.9026004486 -3.1278365197 0 0.2102235062 -4.10736101 -3.4937459175 0 -0.3164671871 -8.3241481989 -1.236950663 0 1.2144650819 -7.4801363696 -1.5880928044 0 -0.0684303615 -6.2751898956 -4.7157553419 0 1.3635854768 -6.2669124381 -3.6521075695 0 0.099150032 -4.9835134675 -1.5804711258 0 -0.2574080683 -7.3953819985 -3.036878553 0 0.0860352173 4.9190290037 -1.6867905691 0 -1.1360909523 5.3479749495 -2.3704858012 0 0.8320478685 6.0551162419 -1.1622852969 0 -0.8123735217 6.3787635634 -3.4369506207 0 -1.8356698927 5.7854630837 -1.6397336169 0 -1.6295096453 4.4962122696 -2.8372770446 0 1.086500946 7.0664678363 -2.2694946075 0 0.2855744708 6.5420354169 -0.3379380854 0 1.7967526493 5.7143392045 -0.7810352333 0 -1.7317420925 6.766234734 -3.8802046184 0 -0.2002877596 5.9198830004 -4.2275399248 0 -0.1222979867 7.4884676403 -2.8817115661 0 1.5632083536 7.9590909918 -1.8597350057 0 1.749730596 6.6247884999 -3.0278420909 0 1.066643246 4.4901251076 0.8250853272 0 -0.0660754973 0.0556021342 7.015236501 0 0.630689456 0.8114972494 7.394409618 0 -1.0584773741 0.3053456813 7.4002305805 0 0.2323637333 -0.9074542312 7.4370104085 Gaussian 09 17-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:.036,-.0037,1.1932;.066,-1.2587,.5131;.6912,-1.4212,-.7711;-.5319,-2.4488,1.0711;.7,-2.6164,-1.4329;1.2241,-.58,-1.2004;-.5412,-3.6438,.3976;-1.0385,-2.3811,2.0269;.0615,-3.7771,-.8842;1.2442,-2.6968,-2.3672;-1.0536,-4.4861,.8468;.0092,.01,2.6688;-.8012,.9124,3.3773;.7841,-.8867,3.421;-.8339,.9145,4.765;-1.4264,1.6058,2.824;.7533,-.8761,4.8101;1.4276,-1.5905,2.9031;-.0542,.0239,5.5099;-1.4825,1.617,5.2818;1.3707,-1.5799,5.3619;.0311,1.2396,.4872;.6009,2.4377,1.0404;-.5289,1.3697,-.8277;.6177,3.6259,.3511;1.0538,2.3975,2.0244;-.5305,2.5584,-1.5066;-.9958,.5048,-1.285;.0475,3.7376,-.9455;-.965,2.592,-2.4991;-.3822,-6.1919,-.9253;-.2366,-4.9732,-3.006;.1191,-7.4209,-1.6688;-1.4837,-6.2088,-.8876;-.0021,-6.2292,.0975;.2641,-6.2398,-3.6765;-1.3298,-4.9026,-3.1278;.2102,-4.1074,-3.4937;-.3165,-8.3241,-1.237;1.2145,-7.4801,-1.5881;-.0684,-6.2752,-4.7158;1.3636,-6.2669,-3.6521;.0992,-4.9835,-1.5805;-.2574,-7.3954,-3.0369;.086,4.919,-1.6868;-1.1361,5.348,-2.3705;.832,6.0551,-1.1623;-.8124,6.3788,-3.437;-1.8357,5.7855,-1.6397;-1.6295,4.4962,-2.8373;1.0865,7.0665,-2.2695;.2856,6.542,-.3379;1.7968,5.7143,-.781;-1.7317,6.7662,-3.8802;-.2003,5.9199,-4.2275;-.1223,7.4885,-2.8817;1.5632,7.9591,-1.8597;1.7497,6.6248,-3.0278;1.0666,4.4901,.8251;-.0661,.0556,7.0152;.6307,.8115,7.3944;-1.0585,.3053,7.4002;.2324,-.9075,7.437; nprocshared=36 mem=41GB chk=FLUOar3m2_rad_MeButa.chk #p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm e 1/29=2,38=1,40=2/1 2/12=2,15=1,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2203,72=132,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=512,38=6,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Ground state with non equilibrium solvation Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -5.6000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 63 63 63 1.00e+00 60 T IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0659720692 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0.1439887 0.0617823 0.0444487 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. NBasis= 890 RedAO= T EigKep= 1.19D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 9.88D-07 NBFU= 881 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= 866 866 866 869 872 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.96547427314 -1345.96547427334 -0.000000000196 -1345.96547427325 0.000000000087 -1345.96547427 3 0.7780 1.340043592389e+03 -9.035344312735e+03 3.396769717273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2855332 IEndB= 2855332 NGot= 5502926848 MDV= 5501185691 LenX= 5501185691 LenY= 5500334685 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7780 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.03603 -0.02679 0.01303 0.01579 -0.00821 -0.00172 -0.00902 -0.00202 0.01009 0.00098 0.00088 -0.02232 0.01205 0.01178 -0.00537 -0.00116 -0.00544 -0.00117 0.00648 0.00063 0.00063 -0.02647 0.01373 0.01193 -0.01004 -0.00203 -0.00961 -0.00173 0.00960 0.00091 -0.00145 0.00741 0.00148 0.00106 0.00008 -0.00035 0.00108 0.00029 0.00006 0.00000 -0.00005 -0.00002 0.01189 -0.00005 0.01121 0.00618 -0.00126 -0.00032 0.00093 0.00021 0.00106 0.00090 0.00014 -0.00005 -0.00002 -0.00007 0.00008 0.00000 0.00083 -0.00289 0.00271 0.00084 0.00057 40.50332 -30.11876 14.64837 17.75183 -9.23073 -7.67149 -10.14273 -9.03286 11.34280 4.39589 3.93551 -25.08668 13.54647 13.23985 -6.03898 -5.18984 -6.11376 -5.22407 7.28987 2.83656 2.83707 -29.75860 15.43028 13.40626 -11.28393 -9.07697 -10.80417 -7.75029 10.78792 4.06415 -1.62786 8.33539 1.66213 4.75157 0.34851 -0.39247 4.83248 1.28002 0.27771 -0.02194 -0.21994 -0.09210 3.84139 0.02851 3.62274 6.95271 -1.41194 -0.36176 4.14065 0.95063 1.19641 4.04222 0.60978 -0.20459 -0.07763 0.04111 0.34576 0.01386 3.71983 -3.25265 12.13080 3.77458 2.56304 14.45259 -10.74712 5.22690 6.33429 -3.29376 -2.73738 -3.61918 -3.22315 4.04739 1.56856 1.40429 -8.95155 4.83372 4.72431 -2.15486 -1.85186 -2.18154 -1.86408 2.60121 1.01215 1.01234 -10.61861 5.50591 4.78369 -4.02639 -3.23889 -3.85520 -2.76549 3.84940 1.45019 -0.58086 2.97428 0.59309 1.69548 0.12436 -0.14004 1.72435 0.45674 0.09909 -0.00783 -0.07848 -0.03286 1.37071 0.01017 1.29268 2.48090 -0.50382 -0.12908 1.47749 0.33921 0.42691 1.44237 0.21759 -0.07300 -0.02770 0.01467 0.12338 0.00495 1.32733 -1.16063 4.32857 1.34686 0.91456 13.51045 -10.04654 4.88617 5.92137 -3.07904 -2.55893 -3.38325 -3.01304 3.78355 1.46631 1.31275 -8.36802 4.51862 4.41634 -2.01439 -1.73114 -2.03933 -1.74256 2.43164 0.94617 0.94635 -9.92640 5.14699 4.47185 -3.76391 -3.02775 -3.60388 -2.58522 3.59846 1.35565 -0.54300 2.78039 0.55443 1.58495 0.11625 -0.13091 1.61194 0.42697 0.09263 -0.00732 -0.07336 -0.03072 1.28135 0.00951 1.20841 2.31918 -0.47097 -0.12067 1.38117 0.31710 0.39908 1.34834 0.20340 -0.06824 -0.02590 0.01371 0.11533 0.00462 1.24080 -1.08497 4.04640 1.25907 0.85494 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 0.620977 -0.065373 0.036985 0.058710 -0.036825 -0.000680 -0.038952 -0.001138 0.118915 -0.002212 -0.002305 -0.025049 -0.002560 -0.000930 -0.014133 -0.000819 -0.014772 -0.000625 0.038263 -0.001311 -0.001257 -0.067294 0.069224 0.052250 -0.039448 -0.001952 -0.041676 -0.001567 0.113040 -0.002041 -0.001834 -0.004713 -0.001421 -0.000237 -0.001512 -0.000522 -0.000331 -0.001684 -0.000489 -0.000491 -0.000440 -0.000553 0.119056 -0.000632 0.006975 0.003060 -0.001290 -0.000480 0.000770 0.000541 -0.000994 -0.001145 0.000172 -0.000269 -0.000711 -0.000772 -0.000321 -0.000285 -0.002071 -0.000940 -0.000892 -0.000662 -0.000858 -0.311871 0.048050 -0.052338 -0.044347 0.028960 0.001321 0.024323 -0.005600 -0.067686 0.003663 0.000837 -0.008998 0.042417 0.042623 -0.008456 0.002472 -0.007704 0.002394 0.009766 -0.001124 -0.001132 0.045831 -0.038551 -0.056703 0.025546 -0.005208 0.028471 0.001898 -0.071221 0.003664 0.002447 -0.003140 0.002305 0.001194 0.001784 -0.000471 -0.000754 -0.000771 0.000961 0.001348 -0.000059 -0.000026 -0.053486 0.000799 -0.049929 -0.002234 0.002297 -0.000028 0.000244 -0.001053 0.001809 0.001812 0.000801 0.000116 -0.000151 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-5482.6162 -58.1572 -140.0368 -192.6960 GINC-KIMIK2227 EGARCIAP 2024-07-17T00:00:00.000 0 Ground state with non equilibrium solvation 0 2 Version=EM64L-G09RevD.01 HF=-1345.9654743 S2=0.777956 S2-1=0. 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