11-Aug-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 71 71 (6D, 7F) 6-31+G(d,p) 442.3618999999997 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5925,-2.2589,-.5353;-.608,-1.984,-1.2633;-.8727,-.6738,-1.7073;.0826,.3113,-1.477;1.2702,.0091,-.7935;1.5477,-1.2781,-.3087;-.5853,-4.1711,-.6824;-1.358,-3.2023,-1.3416;-1.803,-.4281,-2.2077;-.0957,1.3249,-1.816;1.9979,.7943,-.6226;2.4669,-1.4935,.2158;.5559,-3.5989,-.153;-.8042,-5.2175,-.56;1.4785,-4.2259,.729;2.4824,-3.6274,1.0513;1.1121,-5.5836,1.2699;.7011,-6.2389,.4977;2.0515,-6.0236,1.6067;.1435,-5.4785,2.4779;.5344,-4.7411,3.1859;.1682,-6.4513,2.9793;-1.277,-5.1536,2.112;-1.8267,-5.9358,1.5879;-1.895,-4.0033,2.3937;-1.3862,-3.2014,2.9234;-2.9285,-3.8334,2.108;-2.6721,-3.3777,-1.849;-3.3376,-4.1124,-1.4095;-3.1215,-2.6933,-2.9296;-2.443,-2.2593,-3.5415;-3.0054,-.1084,-5.0048;-4.2489,-.5422,-4.5356;-5.0879,.3711,-3.8881;-4.6788,1.687,-3.6984;-3.4249,2.1045,-4.1431;-2.5888,1.2056,-4.8001;-2.357,-.7939,-5.5456;-6.0648,.0715,-3.5213;-5.3408,2.3862,-3.199;-3.1078,3.1304,-3.9886;-1.6194,1.5257,-5.1665;-4.6113,-2.0004,-4.715;-3.9331,-2.4395,-5.4534;-4.4834,-2.8424,-3.406;-4.6413,-3.8951,-3.6791;-5.5051,-2.4942,-2.3346;-6.7164,-3.1903,-2.2987;-5.2685,-1.4903,-1.3904;-7.6995,-2.8576,-1.3676;-6.8886,-4.0208,-2.9783;-6.2429,-1.1676,-.452;-4.3228,-.9589,-1.3911;-7.4645,-1.8418,-.4452;-8.6362,-3.4045,-1.3551;-6.0495,-.3867,.2761;-8.2232,-1.5858,.2866;-6.2743,-1.2469,-6.4755;-6.2595,-3.6042,-5.8193;-7.2154,-2.039,-7.3644;-5.3219,-1.0538,-6.9724;-6.6726,-.3119,-6.0874;-6.6293,-3.4477,-7.2913;-7.0861,-4.0019,-5.2317;-5.376,-4.2184,-5.6558;-8.2363,-2.0143,-6.9717;-7.2281,-1.6328,-8.3764;-7.3298,-4.2247,-7.5991;-5.7371,-3.523,-7.9185;-5.9842,-2.1844,-5.3105;-6.6688,-1.9876,-4.5731; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3700770.inp" -scrdir="/tmp/" chk=im-p67-end-MECP_TD-wB97XD_6-31plGdp_CPCM-CCl3_ener_opt_freq.chk mem=120gb nproc=16 #p td=(nstates=30,root=2) uwb97xD/6-31+G(d,p) nosymm SCRF=(CPCM,solven 1/8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=7,74=-58,116=2/1,2,3,8 4/13=-1/1 5/5=2,38=5,53=7/2 8/6=1,10=2,107=2,108=30/1 9/8=2,15=2,41=30,42=1,70=2/14 10/5=4,28=2,31=1/2 6/7=2,8=2,9=2,10=2,22=-1/1 7/12=6,13=5,14=2,30=1/1,2,3,16 1/8=5,18=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=2,25=1,30=1,70=2105,71=1,72=7,74=-58,116=2/1,2,3,8 4/13=-1/1 5/5=2,38=5,53=7/2 8/6=1,10=2,107=2,108=30/1 9/8=2,15=2,41=30,42=1,49=4,70=2/14 10/5=4,28=2,31=1/2 7/12=6,13=5,14=2,30=1/1,2,3,16 1/8=5,18=20,19=15,26=3/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,22=-1/1 99/9=10/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 12 12 12 12 12 12 12 12 1 1 1 1 14 1 12 16 12 1 1 12 1 1 12 1 12 1 1 12 1 14 1 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 1 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian16/g16/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 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 13 15 15 17 17 17 20 20 20 23 23 25 25 28 28 30 30 32 32 32 33 33 34 34 35 35 36 36 37 43 43 43 45 45 47 47 48 48 49 49 50 50 52 52 54 58 58 58 58 59 59 59 59 60 60 60 63 63 70 2 6 13 3 8 4 9 5 10 6 11 12 8 13 14 28 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 45 33 37 38 34 43 35 39 36 40 37 41 42 44 45 70 46 47 48 49 50 51 52 53 54 55 54 56 57 60 61 62 70 63 64 65 70 63 66 67 68 69 71 1.4306 1.3877 1.3939 1.4085 1.4328 1.3914 1.0846 1.4032 1.0835 1.4031 1.0841 1.0801 1.4037 1.3821 1.076 1.4194 1.4221 1.2124 1.5067 1.093 1.0906 1.552 1.0945 1.0946 1.5024 1.0902 1.3359 1.0875 1.0856 1.0845 1.3558 1.0115 1.4505 1.3981 1.3936 1.0876 1.3991 1.5132 1.391 1.0856 1.3944 1.0847 1.3924 1.0849 1.0847 1.0945 1.5616 1.5078 1.099 1.5209 1.3975 1.3983 1.3943 1.0869 1.3908 1.0848 1.3921 1.0848 1.3953 1.085 1.0848 1.5176 1.0915 1.0878 1.5233 1.5258 1.0893 1.0884 1.5331 1.5275 1.0941 1.0906 1.0904 1.0933 1.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 13 2 2 7 1 1 7 13 13 16 15 15 15 18 18 19 17 17 17 21 21 22 20 20 24 23 23 26 8 8 29 28 28 31 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 33 33 33 44 44 45 30 30 30 43 43 46 45 45 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 60 60 60 61 61 62 63 63 63 64 64 65 58 58 58 63 63 66 59 59 59 60 60 68 43 43 43 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 25 25 25 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63 63 63 63 70 70 70 70 70 70 6 13 13 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 14 7 28 28 7 15 15 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 26 27 27 29 30 30 31 45 45 37 38 38 34 43 43 35 39 39 36 40 40 37 41 41 36 42 42 44 45 70 45 70 70 43 46 47 46 47 47 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 61 62 70 62 70 70 64 65 70 65 70 70 63 66 67 66 67 67 60 68 69 68 69 69 58 59 71 59 71 71 121.6598 107.591 130.7483 119.7883 107.6808 132.4836 118.5174 121.1511 120.3275 120.6098 119.8332 119.5522 122.2273 119.2655 118.5045 117.1192 121.6085 121.2721 110.4049 127.7821 121.8065 105.8449 127.5307 126.3138 108.3412 125.2355 126.2063 118.9743 117.5328 123.4166 112.2145 105.3675 111.727 107.4692 110.839 108.9379 109.0322 106.3952 114.5286 107.122 110.462 108.9748 116.0154 124.9082 119.0725 121.4159 121.3129 117.2702 120.4639 121.9685 117.4879 118.4471 121.4108 118.3751 120.6097 120.1047 119.2816 119.0857 118.1786 122.7081 120.286 121.0512 118.6625 120.2782 119.5385 120.1831 119.8118 120.0354 120.148 119.9042 119.7235 120.3669 108.5541 113.6127 112.4889 107.3652 104.4066 109.8636 107.2631 108.3579 112.0755 107.2457 114.3339 107.328 119.0988 121.76 119.1397 120.6257 120.124 119.2209 120.2407 119.9225 119.8366 119.84 119.753 120.3977 120.3014 119.6634 120.0352 119.8105 120.0816 120.1011 111.5183 115.5037 104.1715 109.2584 106.9065 109.0171 111.9565 113.5485 105.5922 109.2001 107.1788 109.0861 102.441 110.8925 110.875 111.2044 113.105 108.281 103.5162 110.7917 110.4035 113.4024 110.4354 108.2538 113.6012 114.0564 107.4903 106.3728 107.7427 107.2519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 6 6 13 13 2 2 13 13 2 2 6 6 1 1 8 8 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 13 13 14 14 8 8 14 14 2 2 7 7 1 1 7 7 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 17 17 21 21 22 22 20 20 24 24 8 8 29 29 28 28 28 31 31 31 37 37 38 38 33 33 38 38 32 32 43 43 32 32 32 34 34 34 33 33 39 39 34 34 40 40 35 35 41 41 33 33 33 44 44 44 70 70 70 33 33 33 44 44 44 45 45 45 30 30 43 43 46 46 45 45 49 49 45 45 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 61 61 61 62 62 62 70 70 70 60 60 60 61 61 61 62 62 62 64 64 64 65 65 65 70 70 70 63 63 63 64 64 64 65 65 65 58 58 58 66 66 66 67 67 67 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 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 13 13 13 13 28 28 28 28 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 30 30 30 30 45 45 45 45 45 45 33 33 33 33 37 37 37 37 34 34 34 34 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 45 45 45 45 45 45 45 45 45 70 70 70 70 70 70 70 70 70 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63 3 8 3 8 5 12 5 12 7 15 7 15 4 9 4 9 7 28 7 28 5 10 5 10 6 11 6 11 1 12 1 12 2 28 2 28 1 15 1 15 29 30 29 30 16 17 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 26 27 26 27 31 45 31 45 43 46 47 43 46 47 34 43 34 43 36 42 36 42 35 39 35 39 44 45 70 44 45 70 36 40 36 40 37 41 37 41 32 42 32 42 30 46 47 30 46 47 30 46 47 58 59 71 58 59 71 58 59 71 48 49 48 49 48 49 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 63 66 67 63 66 67 63 66 67 43 59 71 43 59 71 43 59 71 60 68 69 60 68 69 60 68 69 43 58 71 43 58 71 43 58 71 59 68 69 59 68 69 59 68 69 -3.3447 178.8535 176.3496 -1.4522 1.6828 -178.181 -177.9326 2.2036 3.2574 -171.6574 -177.086 7.9991 3.0447 -176.2319 -179.7958 0.9276 -0.8618 173.0096 -178.2746 -4.4032 -1.2642 179.5443 178.0186 -1.1729 -0.3687 -179.7612 178.8251 -0.5674 0.1638 -179.9719 179.5607 -0.575 2.9327 -171.0361 -177.9923 8.0389 -3.9208 170.9315 176.9394 -8.2083 -145.9542 37.3745 26.7231 -149.9482 -10.3898 166.5442 175.5952 -7.4708 43.7915 160.4406 -81.4058 -139.4221 -22.773 95.3807 -48.443 -163.665 75.8828 -174.3988 70.3792 -50.073 67.5544 -47.6676 -168.1197 69.2159 -111.5131 -167.2208 12.0502 -49.7959 129.4751 0.1396 -179.4832 179.39 -0.2327 17.8647 -177.5241 -158.9011 5.7101 -175.7241 -60.2423 58.0011 -11.1022 104.3796 -137.377 1.7266 -176.419 -177.5431 4.3113 -1.1134 179.7353 178.1623 -0.989 -0.9277 179.2919 177.1296 -2.6508 -16.0008 103.3609 -131.0246 165.9253 -74.7131 50.9014 -0.4806 179.7163 179.305 -0.4981 1.1074 -179.6893 -179.0908 0.1125 -0.3131 178.8326 -179.5155 -0.3698 -56.5951 -172.8141 68.3271 63.4422 -52.7767 -171.6355 176.406 60.1871 -58.6717 43.9167 166.0518 -75.1847 -73.5941 48.541 167.3045 171.543 -66.3219 52.4416 -146.3171 34.121 91.348 -88.2139 -27.4643 152.9738 -177.1663 4.8235 2.4073 -175.6029 177.8632 -1.9653 -1.6986 178.473 -1.3669 179.7393 176.6611 -2.2326 -0.0406 -179.9759 179.7881 -0.1473 -0.3998 -179.4527 178.4867 -0.5662 1.1009 -179.8464 -178.964 0.0888 75.4055 -165.8652 -45.5397 -159.0798 -40.3505 79.975 -39.5535 79.1758 -160.4987 149.0074 22.7075 -92.0357 30.8335 -95.4664 149.7904 -87.1612 146.5389 31.7958 88.9847 -32.901 -152.8156 -146.7866 91.3276 -28.5869 -27.3184 -149.2041 90.8813 -123.0459 2.979 118.0552 117.4435 -116.5316 -1.4554 -0.6697 125.3551 -119.5686 41.402 161.5238 -76.7756 -77.1074 43.0144 164.7151 160.798 -79.0802 42.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 71 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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= 859 RedAO= T EigKep= 1.05D-06 NBF= 859 NBsUse= 854 1.00D-06 EigRej= 7.28D-07 NBFU= 854 Berny optimization. local minimum Step number 105 out of a maximum of 423 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.04307897 0.00079386 0.00000026 0.00025963 0.00000887 0.00000887 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 R68 R69 R70 R71 R72 R73 R74 R75 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 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 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 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 2.72993 2.66972 2.62857 2.71382 2.75895 2.60325 2.04290 2.72467 2.04563 2.59205 2.05476 2.04528 2.82299 2.81736 2.06391 2.58626 2.59481 2.32302 2.88655 2.07820 2.05765 2.97675 2.07482 2.06782 2.83539 2.06647 2.51955 2.05518 2.06259 2.05432 2.54520 1.89593 2.74430 2.67042 2.61427 2.05256 2.66647 2.84949 2.60861 2.05305 2.65844 2.04769 2.65592 2.04905 2.04809 2.06547 2.93913 2.82434 2.06048 2.90872 2.65917 2.65264 2.64102 2.05386 2.63425 2.04289 2.62196 2.04948 2.64348 2.04815 2.04885 2.87276 2.06707 2.05630 2.86638 2.87624 2.06029 2.05728 2.91813 2.89744 2.07097 2.05844 2.05997 2.06628 1.93673 2.12352 1.93277 2.22678 2.07481 1.89048 2.31783 2.08068 2.13604 2.06621 2.09111 2.11880 2.07309 2.15219 2.06943 2.06152 2.04325 2.10828 2.13157 1.86550 2.12182 2.03803 1.84131 2.39779 2.04348 1.87166 2.20360 2.17132 2.06898 2.13044 2.08341 1.89537 1.78493 2.07271 1.89145 1.94951 1.85530 1.89142 1.85229 2.05795 1.85541 1.91911 1.87654 2.03054 2.17563 2.07597 2.09742 2.14646 2.03863 2.04352 2.21058 2.02906 2.07386 2.13233 2.02752 2.09480 2.10018 2.08812 2.09125 2.05002 2.14146 2.09414 2.12036 2.06866 2.09450 2.08860 2.10006 2.10040 2.08918 2.09353 2.09102 2.09000 2.10201 1.89365 1.94866 1.97755 1.88372 1.82565 1.92790 1.82246 1.87425 1.96177 1.91634 2.02119 1.86357 2.04209 2.17913 2.06192 2.11897 2.09159 2.07204 2.10103 2.13012 2.05202 2.08809 2.09452 2.10031 2.10584 2.08341 2.09393 2.08999 2.09830 2.09480 1.94736 2.02237 1.81500 1.90925 1.85285 1.90715 1.95388 1.98609 1.83794 1.90763 1.86782 1.90519 1.79467 1.92652 1.93885 1.92911 1.98397 1.88988 1.81228 1.93404 1.92073 1.98957 1.91876 1.88770 1.98909 1.97851 1.88549 1.86519 1.86528 1.87400 0.00786 -3.12200 3.13501 0.00515 0.02412 -3.13033 -3.10043 0.02831 0.11940 -2.74303 -3.03771 0.38305 -0.03508 3.08185 3.09133 -0.07492 -0.12607 2.97477 3.02952 -0.15282 0.02993 -3.13221 -3.08799 0.03305 0.00351 3.13384 -3.11807 0.01226 -0.03036 3.12427 3.12245 -0.00611 0.19469 -2.91591 -2.20772 0.96486 -0.19543 2.67348 2.24792 -1.16635 -3.13917 -0.00687 -0.04168 3.09061 -0.37698 2.79372 3.08927 -0.02322 0.70426 2.70135 -1.54762 -2.40799 -0.41090 1.62331 -0.82228 -2.80898 1.37081 -3.04900 1.24748 -0.85591 1.17431 -0.81239 -2.91578 1.09447 -2.09694 -3.00923 0.08254 -0.99630 2.09547 0.04129 -3.05960 3.13186 0.03097 -0.19016 -2.98615 2.94220 0.14621 -2.78220 -0.74803 1.29647 0.69643 2.73060 -1.50809 0.02320 -3.08710 -3.10422 0.06867 -0.01655 -3.13941 3.11097 -0.01189 -0.01065 3.13962 3.09795 -0.03496 -0.25381 1.81999 -2.27306 2.92004 -1.28935 0.90079 -0.00829 3.14001 3.12488 -0.01001 0.01503 -3.13974 -3.13332 -0.00490 -0.00246 3.12027 -3.13084 -0.00811 -0.92393 -2.92869 1.24293 1.15576 -0.84900 -2.96056 -3.14126 1.13716 -0.97439 0.74268 2.88140 -1.32734 -1.31652 0.82221 2.89665 2.94390 -1.20056 0.87388 -2.54949 0.58191 1.64104 -1.51074 -0.49865 2.63275 -3.11660 0.06213 0.03448 -3.06998 3.13345 -0.01195 -0.01844 3.11935 -0.02334 -3.13985 3.08152 -0.03498 -0.00839 3.13563 3.13685 -0.00232 -0.00431 -3.13046 3.11211 -0.01404 0.02008 -3.13693 -3.12395 0.00223 1.30932 -2.91572 -0.81908 -2.77373 -0.71558 1.38106 -0.68062 1.37753 -2.80902 2.59919 0.39955 -1.60249 0.54276 -1.65688 2.62427 -1.51452 2.56901 0.56698 1.56733 -0.57585 -2.66288 -2.54204 1.59796 -0.48906 -0.45621 -2.59940 1.59676 -2.16844 0.03754 2.03369 2.03296 -2.04425 -0.04809 -0.02968 2.17630 -2.11073 0.70715 2.81332 -1.34719 -1.34917 0.75700 2.87967 2.80471 -1.37231 0.75036 -0.03645 -0.00691 0.00665 -0.02505 -0.00454 0.00519 0.00308 -0.02895 0.00111 0.01168 -0.00104 -0.00206 -0.04954 -0.03901 -0.00589 0.01540 0.00627 -0.00230 -0.01031 -0.00283 0.00161 -0.01942 -0.00145 0.00088 -0.00031 -0.00204 0.00023 0.00071 -0.00384 -0.00143 0.01641 0.00449 -0.00224 0.01115 -0.00751 -0.00130 0.00682 0.00379 -0.00635 -0.00230 0.00959 -0.00063 0.00396 -0.00044 -0.00069 -0.00044 0.00248 0.00600 0.00205 -0.00369 0.00267 -0.01041 -0.00258 -0.00002 -0.00082 0.00329 0.00078 -0.00037 0.00444 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-0.85061 -2.96112 -3.13878 1.13787 -0.97263 0.74223 2.87972 -1.32924 -1.31563 0.82186 2.89608 2.94591 -1.19978 0.87444 -2.54628 0.58376 1.63568 -1.51747 -0.49797 2.63206 -3.11743 0.06150 0.03503 -3.06922 3.13426 -0.01171 -0.01898 3.11824 -0.02348 -3.13988 3.08117 -0.03523 -0.00815 3.13552 3.13764 -0.00187 -0.00440 -3.13016 3.11190 -0.01386 0.02017 -3.13722 -3.12352 0.00228 1.30984 -2.91458 -0.81781 -2.77430 -0.71554 1.38124 -0.68138 1.37738 -2.80903 2.59921 0.39995 -1.60146 0.54290 -1.65636 2.62541 -1.51546 2.56846 0.56705 1.56615 -0.57567 -2.66297 -2.54246 1.59890 -0.48840 -0.45727 -2.59909 1.59680 -2.16812 0.03776 2.03404 2.03282 -2.04448 -0.04821 -0.02943 2.17646 -2.11046 0.70799 2.81363 -1.34725 -1.34850 0.75714 2.87944 2.80510 -1.37244 0.74987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.049543 0.005776 0.326224 0.042905 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.661761e-01 Grimme-D2 -0.0719607228 C-PCM UFF Total charges None On-the-fly selection 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0.1751467 0.0652842 0.0577159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.3618999999997 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0.1660436 0.0690276 0.0582090 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 841 841 841 841 841 MxSgAt= 71 MxSgA2= 71. 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= 859 RedAO= T EigKep= 1.09D-06 NBF= 859 NBsUse= 855 1.00D-06 EigRej= 5.94D-07 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 843 842 843 843 843 MxSgAt= 71 MxSgA2= 71. 1 -0.0000 1 3.000-?Sym 1.9434 637.98 0.0000 2.000 2 3.000-?Sym 3.0739 403.34 0.0000 2.000 -1479.09860821 3 1.000-?Sym 3.0744 403.28 0.3244 0.000 4 3.000-?Sym 3.4619 358.14 0.0000 2.000 5 1.000-?Sym 3.5406 350.18 0.1241 0.000 6 3.000-?Sym 3.7077 334.39 0.0000 2.000 7 3.000-?Sym 3.7413 331.39 0.0000 2.000 8 3.000-?Sym 3.8610 321.12 0.0000 2.000 9 3.000-?Sym 4.0132 308.94 0.0000 2.000 10 3.000-?Sym 4.1358 299.78 0.0000 2.000 11 1.000-?Sym 4.1853 296.24 0.0373 0.000 12 3.000-?Sym 4.3430 285.48 0.0000 2.000 13 3.000-?Sym 4.3762 283.31 0.0000 2.000 14 1.000-?Sym 4.3904 282.40 0.0014 0.000 15 3.000-?Sym 4.4554 278.28 0.0000 2.000 16 1.000-?Sym 4.5679 271.43 0.0192 0.000 17 3.000-?Sym 4.5682 271.40 0.0000 2.000 18 3.000-?Sym 4.6006 269.50 0.0000 2.000 19 1.000-?Sym 4.6433 267.02 0.0443 0.000 20 3.000-?Sym 4.7015 263.71 0.0000 2.000 21 3.000-?Sym 4.7442 261.34 0.0000 2.000 22 3.000-?Sym 4.7668 260.10 0.0000 2.000 23 1.000-?Sym 4.7819 259.28 0.2337 0.000 24 3.000-?Sym 4.7921 258.73 0.0000 2.000 25 3.000-?Sym 4.8279 256.81 0.0000 2.000 26 1.000-?Sym 4.9760 249.16 0.1861 0.000 27 3.000-?Sym 5.0419 245.91 0.0000 2.000 28 1.000-?Sym 5.0452 245.75 0.1248 0.000 29 1.000-?Sym 5.0862 243.77 0.0063 0.000 30 3.000-?Sym 5.0890 243.63 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.20D-03 Max=8.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.02D-04 Max=1.37D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.38D-04 Max=4.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-04 Max=9.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.28D-05 Max=3.24D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.76D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.84D-05 Max=1.92D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.30D-06 Max=4.71D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.91D-06 Max=4.97D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.50D-06 Max=2.52D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-06 Max=8.16D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.58D-07 Max=6.72D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.53D-07 Max=1.97D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-07 Max=9.59D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.30D-08 Max=2.51D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.94D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.84D-09 Max=5.95D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.94D-09 Max=2.79D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.73D-09 Max=1.44D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.88D-10 Max=1.08D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.49D-10 Max=8.05D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.82D-10 Max=2.57D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.52D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.88D-11 Max=4.52D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.17D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.14D-11 Max=1.76D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.72D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=1.90D-11 Max=4.21D-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 64 65 66 67 68 69 70 71 C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H 13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1 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 0.00000 -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 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.141 0.9264 0.8845 0.2767 -0.3755 -0.3093 0.9506 -0.0281 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 69 H 1 0.6165 -0.1832 0.7658 0.1288 0.9829 0.1314 0.7768 -0.0176 -0.6296 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 70 N 14 -1.31184263e+01 -8.40870374e+00 -1.20434538e+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 64 65 66 67 68 69 70 71 6 6 6 6 6 6 6 6 1 1 1 1 7 1 6 8 6 1 1 6 1 1 6 1 6 1 1 6 1 7 1 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 7 1 -0.010862966 -0.042768366 0.005465506 -0.000984219 0.039074835 -0.018015733 -0.007238502 -0.032619525 0.003096116 0.000905291 0.003824469 0.002568847 0.019711815 -0.017511294 0.014941711 0.016953528 0.042555334 -0.001261713 -0.035097786 -0.008512093 -0.015855785 -0.029303807 -0.031520123 0.001636344 0.001014975 -0.000933186 -0.001005315 0.000079694 0.000293873 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-0.000064921 0.000056167 -0.000020418 -0.000041754 0.000072638 0.000078861 -0.000049972 0.000054094 0.000001029 0.000018086 0.000042676 -0.000011064 0.000024656 -0.000018073 0.000068263 0.000024897 -0.000026669 -0.000224125 -0.000374912 0.000706670 0.000058981 -0.000012318 0.000018096 0.000136975 -0.000807039 0.000897313 -0.000264490 0.000480736 -0.000171080 0.000322973 0.000235282 -0.000943475 -0.000191197 0.000423839 0.000333431 -0.000206081 -0.000228307 -0.000073754 -0.000025663 -0.000137405 0.000025692 -0.000028429 -0.000036962 -0.000062095 -0.000295356 -0.000017858 0.000172559 0.000101558 -0.000145143 -0.000120654 0.000114150 0.000162721 0.000052570 0.000005066 0.000015811 0.000130549 0.000002500 -0.000018108 -0.000017389 -0.000018086 0.000043806 0.000062119 0.000007697 -0.000167393 0.000152741 0.000108524 0.000078473 -0.000035964 0.000044777 0.000049606 -0.000117712 0.000036756 0.000001009 0.000005946 0.000045713 0.000060427 -0.000021409 -0.000069471 0.000114281 0.000065086 0.000058706 -0.000029117 -0.000019261 0.000003137 0.000091512 -0.000028181 0.000015459 0.000039570 0.000036334 -0.000028414 0.000062057 -0.000025861 -0.000019341 0.000038999 -0.000057181 0.000049028 0.000034982 -0.000097571 0.000000059 0.000208902 -0.000474202 0.000061454 -0.000052684 0.000025993 0.049444808 0.008447453 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) -0.0000 1 3.000-?Sym 2.0010 619.62 0.0000 2.000 2 3.000-?Sym 2.9656 418.07 0.0000 2.000 -1479.10388926 3 1.000-?Sym 3.1706 391.04 0.3387 0.000 4 1.000-?Sym 3.4632 358.00 0.1315 0.000 5 3.000-?Sym 3.5370 350.53 0.0000 2.000 6 3.000-?Sym 3.7064 334.51 0.0000 2.000 7 3.000-?Sym 3.7407 331.44 0.0000 2.000 8 3.000-?Sym 3.8724 320.18 0.0000 2.000 9 3.000-?Sym 4.0138 308.89 0.0000 2.000 10 3.000-?Sym 4.1274 300.39 0.0000 2.000 11 1.000-?Sym 4.1796 296.64 0.0309 0.000 12 3.000-?Sym 4.3488 285.10 0.0000 2.000 13 3.000-?Sym 4.3689 283.79 0.0000 2.000 14 1.000-?Sym 4.3874 282.59 0.0021 0.000 15 3.000-?Sym 4.4403 279.23 0.0000 2.000 16 3.000-?Sym 4.5538 272.27 0.0000 2.000 17 1.000-?Sym 4.5565 272.10 0.0109 0.000 18 3.000-?Sym 4.5949 269.83 0.0000 2.000 19 1.000-?Sym 4.6403 267.19 0.0457 0.000 20 3.000-?Sym 4.7000 263.79 0.0000 2.000 21 3.000-?Sym 4.7430 261.41 0.0000 2.000 22 3.000-?Sym 4.7693 259.96 0.0000 2.000 23 1.000-?Sym 4.7837 259.18 0.2555 0.000 24 3.000-?Sym 4.8181 257.33 0.0000 2.000 25 3.000-?Sym 4.8335 256.51 0.0000 2.000 26 1.000-?Sym 5.0145 247.25 0.0329 0.000 27 3.000-?Sym 5.0482 245.60 0.0000 2.000 28 1.000-?Sym 5.0779 244.16 0.0586 0.000 29 3.000-?Sym 5.0928 243.45 0.0000 2.000 30 1.000-?Sym 5.1114 242.56 0.1359 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.19D-03 Max=7.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.29D-04 Max=1.47D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.45D-04 Max=4.36D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=9.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.40D-05 Max=3.11D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.83D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.85D-05 Max=1.85D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.30D-06 Max=4.57D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.82D-06 Max=4.76D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.45D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-06 Max=8.05D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.43D-07 Max=6.48D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.45D-07 Max=1.97D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.08D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.09D-08 Max=2.84D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.86D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.29D-09 Max=5.25D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.78D-09 Max=2.90D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.63D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.81D-10 Max=4.80D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.25D-10 Max=2.08D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.55D-10 Max=1.32D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.93D-11 Max=7.70D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.51D-11 Max=3.00D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.41D-11 Max=1.88D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.85D-11 Max=1.30D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.75D-11 Max=3.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.1079 588.19 0.0000 2.000 2 3.000-?Sym 2.7439 451.85 0.0000 2.000 -1479.11027649 3 1.000-?Sym 3.3061 375.02 0.1222 0.000 4 1.000-?Sym 3.3468 370.46 0.3874 0.000 5 3.000-?Sym 3.6278 341.76 0.0000 2.000 6 3.000-?Sym 3.7029 334.83 0.0000 2.000 7 3.000-?Sym 3.7392 331.58 0.0000 2.000 8 3.000-?Sym 3.9001 317.90 0.0000 2.000 9 3.000-?Sym 4.0123 309.01 0.0000 2.000 10 3.000-?Sym 4.1136 301.40 0.0000 2.000 11 1.000-?Sym 4.1749 296.98 0.0213 0.000 12 3.000-?Sym 4.3406 285.64 0.0000 2.000 13 3.000-?Sym 4.3621 284.23 0.0000 2.000 14 1.000-?Sym 4.3750 283.39 0.0032 0.000 15 3.000-?Sym 4.4333 279.67 0.0000 2.000 16 1.000-?Sym 4.5354 273.37 0.0028 0.000 17 3.000-?Sym 4.5373 273.26 0.0000 2.000 18 3.000-?Sym 4.5869 270.30 0.0000 2.000 19 1.000-?Sym 4.6320 267.67 0.0414 0.000 20 3.000-?Sym 4.6964 264.00 0.0000 2.000 21 3.000-?Sym 4.7385 261.66 0.0000 2.000 22 3.000-?Sym 4.7667 260.11 0.0000 2.000 23 1.000-?Sym 4.7810 259.33 0.2861 0.000 24 3.000-?Sym 4.8161 257.43 0.0000 2.000 25 3.000-?Sym 4.9053 252.75 0.0000 2.000 26 1.000-?Sym 5.0149 247.23 0.0402 0.000 27 3.000-?Sym 5.0500 245.51 0.0000 2.000 28 1.000-?Sym 5.0760 244.25 0.0104 0.000 29 3.000-?Sym 5.0856 243.79 0.0000 2.000 30 1.000-?Sym 5.1142 242.43 0.0442 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.17D-03 Max=7.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.81D-04 Max=1.71D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.53D-04 Max=4.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-04 Max=8.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.57D-05 Max=3.43D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.97D-05 Max=2.32D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.85D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.29D-06 Max=5.36D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.53D-06 Max=5.26D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.29D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-06 Max=7.65D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.10D-07 Max=4.78D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.30D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.97D-08 Max=8.81D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.66D-08 Max=2.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.67D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.75D-09 Max=3.99D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.12D-09 Max=1.60D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.33D-09 Max=9.18D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.39D-10 Max=7.62D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.35D-10 Max=3.84D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.98D-10 Max=2.25D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.10D-10 Max=1.56D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.70D-11 Max=3.95D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.79D-11 Max=2.61D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.84D-11 Max=7.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.1903 566.07 0.0000 2.000 2 3.000-?Sym 2.4975 496.44 0.0000 2.000 -1479.11421423 3 1.000-?Sym 3.1283 396.33 0.1477 0.000 4 1.000-?Sym 3.4946 354.79 0.4021 0.000 5 3.000-?Sym 3.6150 342.97 0.0000 2.000 6 3.000-?Sym 3.7063 334.53 0.0000 2.000 7 3.000-?Sym 3.7406 331.46 0.0000 2.000 8 3.000-?Sym 3.8657 320.73 0.0000 2.000 9 3.000-?Sym 4.0096 309.21 0.0000 2.000 10 3.000-?Sym 4.1228 300.73 0.0000 2.000 11 1.000-?Sym 4.1265 300.46 0.0222 0.000 12 3.000-?Sym 4.3104 287.64 0.0000 2.000 13 3.000-?Sym 4.3553 284.68 0.0000 2.000 14 1.000-?Sym 4.3747 283.41 0.0049 0.000 15 3.000-?Sym 4.4567 278.20 0.0000 2.000 16 1.000-?Sym 4.5283 273.80 0.0013 0.000 17 3.000-?Sym 4.5743 271.04 0.0000 2.000 18 3.000-?Sym 4.5925 269.97 0.0000 2.000 19 1.000-?Sym 4.6371 267.38 0.0355 0.000 20 3.000-?Sym 4.7003 263.78 0.0000 2.000 21 3.000-?Sym 4.7433 261.39 0.0000 2.000 22 3.000-?Sym 4.7722 259.81 0.0000 2.000 23 1.000-?Sym 4.7955 258.54 0.3295 0.000 24 3.000-?Sym 4.8142 257.54 0.0000 2.000 25 3.000-?Sym 4.9805 248.94 0.0000 2.000 26 1.000-?Sym 4.9943 248.25 0.0472 0.000 27 3.000-?Sym 5.0537 245.33 0.0000 2.000 28 1.000-?Sym 5.0753 244.29 0.0118 0.000 29 3.000-?Sym 5.1007 243.07 0.0000 2.000 30 1.000-?Sym 5.1117 242.55 0.0370 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.10D-03 Max=6.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.37D-04 Max=1.93D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.42D-04 Max=3.76D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.28D-04 Max=8.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.67D-05 Max=4.10D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.07D-05 Max=2.92D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.82D-05 Max=2.03D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.28D-06 Max=5.90D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.94D-06 Max=4.74D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-06 Max=1.27D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.20D-07 Max=6.27D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.03D-07 Max=2.76D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.37D-07 Max=2.01D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-07 Max=8.81D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.10D-08 Max=3.24D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.95D-08 Max=1.48D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.59D-09 Max=7.89D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.32D-09 Max=5.09D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.93D-09 Max=2.42D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.22D-10 Max=8.63D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.77D-10 Max=3.49D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.78D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.14D-11 Max=1.01D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.15D-11 Max=6.22D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.55D-11 Max=2.22D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.87D-11 Max=7.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2642 547.59 0.0000 2.000 2 3.000-?Sym 2.3950 517.67 0.0000 2.000 -1479.11677777 3 1.000-?Sym 3.1225 397.06 0.2083 0.000 4 1.000-?Sym 3.6063 343.80 0.3718 0.000 5 3.000-?Sym 3.6161 342.87 0.0000 2.000 6 3.000-?Sym 3.7070 334.46 0.0000 2.000 7 3.000-?Sym 3.7449 331.08 0.0000 2.000 8 3.000-?Sym 3.9381 314.83 0.0000 2.000 9 3.000-?Sym 3.9930 310.50 0.0000 2.000 10 3.000-?Sym 4.1585 298.15 0.0000 2.000 11 1.000-?Sym 4.1651 297.67 0.0091 0.000 12 3.000-?Sym 4.3186 287.09 0.0000 2.000 13 3.000-?Sym 4.3706 283.67 0.0000 2.000 14 1.000-?Sym 4.3730 283.52 0.0102 0.000 15 3.000-?Sym 4.4631 277.80 0.0000 2.000 16 1.000-?Sym 4.5719 271.19 0.0091 0.000 17 3.000-?Sym 4.5955 269.79 0.0000 2.000 18 3.000-?Sym 4.6248 268.08 0.0000 2.000 19 1.000-?Sym 4.6474 266.78 0.0259 0.000 20 3.000-?Sym 4.7000 263.80 0.0000 2.000 21 3.000-?Sym 4.7376 261.70 0.0000 2.000 22 3.000-?Sym 4.7716 259.84 0.0000 2.000 23 1.000-?Sym 4.7761 259.59 0.3206 0.000 24 3.000-?Sym 4.8023 258.18 0.0000 2.000 25 3.000-?Sym 4.9958 248.18 0.0000 2.000 26 1.000-?Sym 5.0260 246.68 0.0723 0.000 27 3.000-?Sym 5.0556 245.24 0.0000 2.000 28 1.000-?Sym 5.0757 244.27 0.0087 0.000 29 1.000-?Sym 5.1135 242.47 0.0345 0.000 30 3.000-?Sym 5.1168 242.31 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.08D-03 Max=5.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.69D-04 Max=2.05D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.50D-04 Max=3.76D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-04 Max=9.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.87D-05 Max=4.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.19D-05 Max=3.06D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.39D-06 Max=5.52D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.07D-06 Max=5.03D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-06 Max=1.26D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-07 Max=5.99D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-07 Max=2.70D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.30D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.86D-08 Max=7.74D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.00D-08 Max=3.09D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.96D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.59D-09 Max=7.54D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.34D-09 Max=5.32D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.89D-09 Max=2.80D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.02D-10 Max=1.17D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.93D-10 Max=5.86D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.23D-10 Max=3.21D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.27D-10 Max=2.25D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.03D-11 Max=6.29D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.68D-11 Max=1.40D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.20D-11 Max=4.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2422 552.97 0.0000 2.000 2 3.000-?Sym 2.3685 523.47 0.0000 2.000 -1479.11695490 3 1.000-?Sym 3.1399 394.86 0.2277 0.000 4 1.000-?Sym 3.5893 345.43 0.3607 0.000 5 3.000-?Sym 3.6256 341.97 0.0000 2.000 6 3.000-?Sym 3.7144 333.79 0.0000 2.000 7 3.000-?Sym 3.7404 331.47 0.0000 2.000 8 3.000-?Sym 3.9374 314.89 0.0000 2.000 9 3.000-?Sym 3.9683 312.44 0.0000 2.000 10 1.000-?Sym 4.1274 300.40 0.0064 0.000 11 3.000-?Sym 4.1680 297.47 0.0000 2.000 12 3.000-?Sym 4.3032 288.12 0.0000 2.000 13 3.000-?Sym 4.3310 286.27 0.0000 2.000 14 1.000-?Sym 4.3956 282.07 0.0185 0.000 15 3.000-?Sym 4.4693 277.41 0.0000 2.000 16 1.000-?Sym 4.5871 270.29 0.0345 0.000 17 3.000-?Sym 4.6005 269.50 0.0000 2.000 18 3.000-?Sym 4.6026 269.38 0.0000 2.000 19 1.000-?Sym 4.6733 265.30 0.0265 0.000 20 3.000-?Sym 4.7154 262.94 0.0000 2.000 21 3.000-?Sym 4.7448 261.31 0.0000 2.000 22 1.000-?Sym 4.7721 259.81 0.2977 0.000 23 3.000-?Sym 4.7832 259.21 0.0000 2.000 24 3.000-?Sym 4.8331 256.53 0.0000 2.000 25 3.000-?Sym 4.9889 248.52 0.0000 2.000 26 1.000-?Sym 5.0387 246.06 0.0646 0.000 27 3.000-?Sym 5.0606 245.00 0.0000 2.000 28 1.000-?Sym 5.0845 243.85 0.0099 0.000 29 3.000-?Sym 5.1291 241.73 0.0000 2.000 30 1.000-?Sym 5.1303 241.67 0.0256 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.06D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.77D-04 Max=2.08D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.51D-04 Max=3.73D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-04 Max=8.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.94D-05 Max=5.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.20D-05 Max=3.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.40D-06 Max=5.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.02D-06 Max=4.65D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.99D-07 Max=5.28D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.81D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.22D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.46D-08 Max=6.87D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.78D-08 Max=2.54D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-08 Max=1.48D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.89D-09 Max=7.14D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.85D-09 Max=3.76D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.67D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.46D-10 Max=1.32D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.09D-10 Max=6.75D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.32D-10 Max=3.77D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.27D-10 Max=2.23D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.92D-11 Max=6.62D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.42D-11 Max=1.56D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.93D-11 Max=4.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.1984 563.98 0.0000 2.000 2 3.000-?Sym 2.3551 526.44 0.0000 2.000 -1479.11767194 3 1.000-?Sym 3.1278 396.40 0.2068 0.000 4 1.000-?Sym 3.5487 349.38 0.3781 0.000 5 3.000-?Sym 3.6326 341.31 0.0000 2.000 6 3.000-?Sym 3.7113 334.07 0.0000 2.000 7 3.000-?Sym 3.7464 330.94 0.0000 2.000 8 3.000-?Sym 3.8928 318.49 0.0000 2.000 9 3.000-?Sym 3.9607 313.03 0.0000 2.000 10 1.000-?Sym 4.0747 304.28 0.0073 0.000 11 3.000-?Sym 4.1687 297.42 0.0000 2.000 12 3.000-?Sym 4.2840 289.41 0.0000 2.000 13 3.000-?Sym 4.3186 287.09 0.0000 2.000 14 1.000-?Sym 4.3851 282.74 0.0175 0.000 15 3.000-?Sym 4.4744 277.09 0.0000 2.000 16 3.000-?Sym 4.5807 270.67 0.0000 2.000 17 1.000-?Sym 4.5856 270.38 0.0339 0.000 18 3.000-?Sym 4.6121 268.82 0.0000 2.000 19 1.000-?Sym 4.6602 266.05 0.0147 0.000 20 3.000-?Sym 4.7074 263.38 0.0000 2.000 21 3.000-?Sym 4.7397 261.59 0.0000 2.000 22 3.000-?Sym 4.7697 259.94 0.0000 2.000 23 1.000-?Sym 4.7857 259.07 0.3020 0.000 24 3.000-?Sym 4.7969 258.47 0.0000 2.000 25 3.000-?Sym 4.9907 248.43 0.0000 2.000 26 1.000-?Sym 5.0355 246.22 0.0504 0.000 27 3.000-?Sym 5.0662 244.73 0.0000 2.000 28 1.000-?Sym 5.0943 243.38 0.0108 0.000 29 3.000-?Sym 5.1255 241.90 0.0000 2.000 30 1.000-?Sym 5.1403 241.20 0.0205 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.02D-03 Max=5.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.68D-04 Max=2.08D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.37D-04 Max=3.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-04 Max=9.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.83D-05 Max=4.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.11D-05 Max=3.44D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-05 Max=1.78D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.32D-06 Max=5.78D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.84D-06 Max=3.98D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-06 Max=9.94D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.24D-07 Max=5.00D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.61D-07 Max=2.98D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.24D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.54D-08 Max=7.04D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.96D-08 Max=3.18D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.02D-08 Max=1.57D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.51D-09 Max=7.53D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.16D-09 Max=4.21D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.82D-09 Max=2.45D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.69D-10 Max=9.72D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.70D-10 Max=4.48D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.84D-10 Max=1.96D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.00D-10 Max=1.34D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.73D-11 Max=6.54D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.45D-11 Max=1.81D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.19D-11 Max=4.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2042 562.48 0.0000 2.000 2 3.000-?Sym 2.3419 529.42 0.0000 2.000 -1479.11848914 3 1.000-?Sym 3.1301 396.10 0.2148 0.000 4 1.000-?Sym 3.5495 349.30 0.3733 0.000 5 3.000-?Sym 3.6422 340.41 0.0000 2.000 6 3.000-?Sym 3.7170 333.56 0.0000 2.000 7 3.000-?Sym 3.7494 330.68 0.0000 2.000 8 3.000-?Sym 3.9148 316.71 0.0000 2.000 9 3.000-?Sym 3.9712 312.21 0.0000 2.000 10 1.000-?Sym 4.0902 303.13 0.0062 0.000 11 3.000-?Sym 4.1771 296.82 0.0000 2.000 12 3.000-?Sym 4.2832 289.47 0.0000 2.000 13 3.000-?Sym 4.3288 286.42 0.0000 2.000 14 1.000-?Sym 4.4093 281.19 0.0182 0.000 15 3.000-?Sym 4.4869 276.33 0.0000 2.000 16 3.000-?Sym 4.5831 270.53 0.0000 2.000 17 1.000-?Sym 4.6047 269.26 0.0426 0.000 18 3.000-?Sym 4.6201 268.36 0.0000 2.000 19 1.000-?Sym 4.6812 264.85 0.0114 0.000 20 3.000-?Sym 4.7159 262.91 0.0000 2.000 21 3.000-?Sym 4.7435 261.38 0.0000 2.000 22 3.000-?Sym 4.7739 259.71 0.0000 2.000 23 1.000-?Sym 4.7869 259.01 0.2723 0.000 24 3.000-?Sym 4.8078 257.88 0.0000 2.000 25 3.000-?Sym 4.9778 249.07 0.0000 2.000 26 1.000-?Sym 5.0491 245.56 0.0592 0.000 27 3.000-?Sym 5.0710 244.50 0.0000 2.000 28 1.000-?Sym 5.0927 243.46 0.0076 0.000 29 3.000-?Sym 5.1311 241.63 0.0000 2.000 30 1.000-?Sym 5.1416 241.14 0.0160 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=4.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.80D-04 Max=2.10D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.52D-04 Max=3.71D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.31D-04 Max=9.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.14D-05 Max=4.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.23D-05 Max=3.29D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-05 Max=1.77D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.37D-06 Max=5.30D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-06 Max=4.28D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-06 Max=8.97D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.10D-07 Max=5.01D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.90D-07 Max=2.76D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.26D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.50D-08 Max=7.25D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.78D-08 Max=2.18D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.89D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.77D-09 Max=6.50D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.65D-09 Max=3.07D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.50D-09 Max=1.61D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.63D-10 Max=9.71D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.74D-10 Max=6.45D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.13D-10 Max=2.77D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.14D-10 Max=1.67D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.52D-11 Max=5.98D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.25D-11 Max=1.81D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.95D-11 Max=5.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2290 556.22 0.0000 2.000 2 3.000-?Sym 2.3320 531.67 0.0000 2.000 -1479.11856489 3 1.000-?Sym 3.1263 396.59 0.2210 0.000 4 1.000-?Sym 3.5749 346.82 0.3648 0.000 5 3.000-?Sym 3.6562 339.10 0.0000 2.000 6 3.000-?Sym 3.7101 334.18 0.0000 2.000 7 3.000-?Sym 3.7474 330.85 0.0000 2.000 8 3.000-?Sym 3.9113 316.99 0.0000 2.000 9 3.000-?Sym 3.9918 310.60 0.0000 2.000 10 1.000-?Sym 4.0864 303.41 0.0068 0.000 11 3.000-?Sym 4.1851 296.25 0.0000 2.000 12 3.000-?Sym 4.2802 289.67 0.0000 2.000 13 3.000-?Sym 4.3339 286.08 0.0000 2.000 14 1.000-?Sym 4.4195 280.54 0.0127 0.000 15 3.000-?Sym 4.4847 276.46 0.0000 2.000 16 3.000-?Sym 4.6001 269.52 0.0000 2.000 17 1.000-?Sym 4.6178 268.49 0.0426 0.000 18 3.000-?Sym 4.6213 268.29 0.0000 2.000 19 1.000-?Sym 4.6815 264.84 0.0104 0.000 20 3.000-?Sym 4.7115 263.15 0.0000 2.000 21 3.000-?Sym 4.7366 261.76 0.0000 2.000 22 3.000-?Sym 4.7713 259.85 0.0000 2.000 23 1.000-?Sym 4.7782 259.48 0.2439 0.000 24 3.000-?Sym 4.8008 258.26 0.0000 2.000 25 3.000-?Sym 4.9753 249.20 0.0000 2.000 26 1.000-?Sym 5.0539 245.32 0.0760 0.000 27 3.000-?Sym 5.0749 244.31 0.0000 2.000 28 1.000-?Sym 5.0894 243.61 0.0063 0.000 29 3.000-?Sym 5.1311 241.63 0.0000 2.000 30 1.000-?Sym 5.1477 240.85 0.0108 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.08D-03 Max=4.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.68D-04 Max=1.99D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.75D-04 Max=4.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=8.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.62D-05 Max=6.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.76D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.75D-06 Max=5.39D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.51D-06 Max=5.18D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.18D-06 Max=1.23D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-07 Max=4.72D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-07 Max=4.29D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.20D-07 Max=1.64D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.83D-08 Max=1.21D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.81D-08 Max=3.66D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.87D-08 Max=1.65D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.72D-09 Max=5.74D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.94D-09 Max=2.94D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.71D-09 Max=1.52D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.01D-10 Max=1.03D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.67D-10 Max=7.79D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.49D-10 Max=2.94D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.33D-10 Max=1.28D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.02D-11 Max=4.24D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.45D-11 Max=1.70D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.86D-11 Max=6.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2220 557.98 0.0000 2.000 2 3.000-?Sym 2.3055 537.79 0.0000 2.000 -1479.11911117 3 1.000-?Sym 3.1134 398.23 0.2135 0.000 4 1.000-?Sym 3.5669 347.59 0.3732 0.000 5 3.000-?Sym 3.6591 338.83 0.0000 2.000 6 3.000-?Sym 3.7143 333.80 0.0000 2.000 7 3.000-?Sym 3.7501 330.61 0.0000 2.000 8 3.000-?Sym 3.9228 316.06 0.0000 2.000 9 3.000-?Sym 3.9857 311.07 0.0000 2.000 10 1.000-?Sym 4.0968 302.64 0.0069 0.000 11 3.000-?Sym 4.1867 296.14 0.0000 2.000 12 3.000-?Sym 4.2775 289.85 0.0000 2.000 13 3.000-?Sym 4.3216 286.90 0.0000 2.000 14 1.000-?Sym 4.4132 280.94 0.0130 0.000 15 3.000-?Sym 4.4779 276.88 0.0000 2.000 16 3.000-?Sym 4.5883 270.22 0.0000 2.000 17 3.000-?Sym 4.6203 268.35 0.0000 2.000 18 1.000-?Sym 4.6206 268.33 0.0476 0.000 19 1.000-?Sym 4.6850 264.64 0.0116 0.000 20 3.000-?Sym 4.7141 263.00 0.0000 2.000 21 3.000-?Sym 4.7415 261.49 0.0000 2.000 22 3.000-?Sym 4.7743 259.69 0.0000 2.000 23 1.000-?Sym 4.7763 259.58 0.2429 0.000 24 3.000-?Sym 4.8045 258.06 0.0000 2.000 25 3.000-?Sym 4.9746 249.23 0.0000 2.000 26 1.000-?Sym 5.0507 245.48 0.0724 0.000 27 3.000-?Sym 5.0794 244.09 0.0000 2.000 28 1.000-?Sym 5.0886 243.65 0.0062 0.000 29 3.000-?Sym 5.1329 241.55 0.0000 2.000 30 1.000-?Sym 5.1396 241.23 0.0116 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=4.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.90D-04 Max=2.11D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.64D-04 Max=3.94D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=9.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=4.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.36D-05 Max=3.31D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.85D-05 Max=1.79D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.59D-06 Max=5.10D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.18D-06 Max=4.47D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.73D-07 Max=5.03D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-07 Max=3.57D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.33D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.83D-08 Max=8.40D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.86D-08 Max=2.27D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.93D-08 Max=1.20D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.90D-09 Max=5.84D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.77D-09 Max=2.63D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.52D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.59D-10 Max=6.76D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.51D-10 Max=5.70D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.01D-10 Max=2.74D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.13D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.45D-11 Max=4.48D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.31D-11 Max=1.26D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.75D-11 Max=3.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2281 556.47 0.0000 2.000 2 3.000-?Sym 2.2730 545.47 0.0000 2.000 -1479.11928022 3 1.000-?Sym 3.1000 399.95 0.2167 0.000 4 1.000-?Sym 3.5693 347.36 0.3725 0.000 5 3.000-?Sym 3.6645 338.34 0.0000 2.000 6 3.000-?Sym 3.7157 333.68 0.0000 2.000 7 3.000-?Sym 3.7475 330.84 0.0000 2.000 8 3.000-?Sym 3.9298 315.50 0.0000 2.000 9 3.000-?Sym 3.9852 311.11 0.0000 2.000 10 1.000-?Sym 4.0957 302.72 0.0061 0.000 11 3.000-?Sym 4.1889 295.98 0.0000 2.000 12 3.000-?Sym 4.2659 290.64 0.0000 2.000 13 3.000-?Sym 4.3142 287.38 0.0000 2.000 14 1.000-?Sym 4.4061 281.39 0.0120 0.000 15 3.000-?Sym 4.4724 277.22 0.0000 2.000 16 3.000-?Sym 4.5825 270.56 0.0000 2.000 17 3.000-?Sym 4.6131 268.77 0.0000 2.000 18 1.000-?Sym 4.6316 267.69 0.0601 0.000 19 1.000-?Sym 4.6803 264.91 0.0066 0.000 20 3.000-?Sym 4.7154 262.93 0.0000 2.000 21 3.000-?Sym 4.7443 261.33 0.0000 2.000 22 1.000-?Sym 4.7762 259.59 0.2327 0.000 23 3.000-?Sym 4.7764 259.58 0.0000 2.000 24 3.000-?Sym 4.8097 257.78 0.0000 2.000 25 3.000-?Sym 4.9776 249.08 0.0000 2.000 26 1.000-?Sym 5.0533 245.36 0.0707 0.000 27 3.000-?Sym 5.0833 243.90 0.0000 2.000 28 1.000-?Sym 5.0916 243.51 0.0052 0.000 29 3.000-?Sym 5.1336 241.52 0.0000 2.000 30 1.000-?Sym 5.1366 241.37 0.0142 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=4.23D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.99D-04 Max=2.13D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=4.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=9.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.70D-05 Max=4.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.43D-05 Max=3.23D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.65D-06 Max=5.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.21D-06 Max=4.38D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-06 Max=9.34D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.73D-07 Max=4.65D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-07 Max=3.84D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.33D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.85D-08 Max=9.15D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.80D-08 Max=2.61D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.89D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.67D-09 Max=5.00D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.72D-09 Max=2.17D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.53D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.56D-10 Max=4.78D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.19D-10 Max=2.67D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.70D-10 Max=1.90D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.74D-11 Max=1.31D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.36D-11 Max=3.73D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.41D-11 Max=1.76D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.79D-11 Max=5.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2379 554.03 0.0000 2.000 2 3.000-?Sym 2.2662 547.09 0.0000 2.000 -1479.11943174 3 1.000-?Sym 3.0996 400.00 0.2188 0.000 4 1.000-?Sym 3.5774 346.57 0.3656 0.000 5 3.000-?Sym 3.6706 337.77 0.0000 2.000 6 3.000-?Sym 3.7150 333.74 0.0000 2.000 7 3.000-?Sym 3.7485 330.76 0.0000 2.000 8 3.000-?Sym 3.8852 319.12 0.0000 2.000 9 3.000-?Sym 3.9914 310.63 0.0000 2.000 10 1.000-?Sym 4.0449 306.52 0.0079 0.000 11 3.000-?Sym 4.1927 295.71 0.0000 2.000 12 3.000-?Sym 4.2495 291.76 0.0000 2.000 13 3.000-?Sym 4.3116 287.56 0.0000 2.000 14 1.000-?Sym 4.4147 280.84 0.0115 0.000 15 3.000-?Sym 4.4722 277.23 0.0000 2.000 16 3.000-?Sym 4.5807 270.67 0.0000 2.000 17 3.000-?Sym 4.6174 268.52 0.0000 2.000 18 1.000-?Sym 4.6421 267.08 0.0580 0.000 19 1.000-?Sym 4.6873 264.51 0.0104 0.000 20 3.000-?Sym 4.7144 262.99 0.0000 2.000 21 3.000-?Sym 4.7439 261.36 0.0000 2.000 22 1.000-?Sym 4.7716 259.84 0.2270 0.000 23 3.000-?Sym 4.7761 259.59 0.0000 2.000 24 3.000-?Sym 4.8121 257.65 0.0000 2.000 25 3.000-?Sym 4.9815 248.89 0.0000 2.000 26 1.000-?Sym 5.0562 245.21 0.0682 0.000 27 3.000-?Sym 5.0900 243.58 0.0000 2.000 28 1.000-?Sym 5.0991 243.15 0.0051 0.000 29 3.000-?Sym 5.1369 241.36 0.0000 2.000 30 1.000-?Sym 5.1392 241.25 0.0202 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.06D-03 Max=3.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.86D-04 Max=2.04D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.81D-04 Max=4.37D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=8.37D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.98D-05 Max=5.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.55D-05 Max=3.52D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.90D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.94D-06 Max=5.68D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.53D-06 Max=4.85D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.15D-06 Max=9.58D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-06 Max=4.97D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.22D-07 Max=4.37D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.35D-07 Max=1.92D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.90D-08 Max=3.43D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.89D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.66D-09 Max=3.60D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.92D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.72D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.33D-10 Max=7.01D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.43D-10 Max=2.28D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.70D-10 Max=1.47D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.42D-11 Max=1.12D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.73D-11 Max=4.32D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.69D-11 Max=2.41D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.87D-11 Max=7.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2287 556.32 0.0000 2.000 2 3.000-?Sym 2.2528 550.36 0.0000 2.000 -1479.11924851 3 1.000-?Sym 3.0906 401.17 0.2123 0.000 4 1.000-?Sym 3.5769 346.62 0.3690 0.000 5 3.000-?Sym 3.6791 337.00 0.0000 2.000 6 3.000-?Sym 3.7144 333.79 0.0000 2.000 7 3.000-?Sym 3.7471 330.88 0.0000 2.000 8 3.000-?Sym 3.8428 322.64 0.0000 2.000 9 3.000-?Sym 3.9959 310.28 0.0000 2.000 10 1.000-?Sym 4.0079 309.35 0.0114 0.000 11 3.000-?Sym 4.1992 295.26 0.0000 2.000 12 3.000-?Sym 4.2515 291.63 0.0000 2.000 13 3.000-?Sym 4.3022 288.19 0.0000 2.000 14 1.000-?Sym 4.4130 280.95 0.0098 0.000 15 3.000-?Sym 4.4700 277.37 0.0000 2.000 16 3.000-?Sym 4.5738 271.07 0.0000 2.000 17 3.000-?Sym 4.6141 268.71 0.0000 2.000 18 1.000-?Sym 4.6553 266.33 0.0523 0.000 19 1.000-?Sym 4.6876 264.49 0.0111 0.000 20 3.000-?Sym 4.7145 262.99 0.0000 2.000 21 3.000-?Sym 4.7457 261.25 0.0000 2.000 22 1.000-?Sym 4.7726 259.78 0.2330 0.000 23 3.000-?Sym 4.7778 259.50 0.0000 2.000 24 3.000-?Sym 4.8175 257.36 0.0000 2.000 25 3.000-?Sym 4.9903 248.45 0.0000 2.000 26 1.000-?Sym 5.0552 245.26 0.0618 0.000 27 3.000-?Sym 5.0925 243.46 0.0000 2.000 28 1.000-?Sym 5.1049 242.87 0.0078 0.000 29 1.000-?Sym 5.1362 241.39 0.0274 0.000 30 3.000-?Sym 5.1396 241.24 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.29D-04 Max=3.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.18D-04 Max=1.55D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.59D-04 Max=2.49D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=9.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.09D-05 Max=5.28D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.46D-05 Max=3.28D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.60D-05 Max=9.61D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.11D-06 Max=7.44D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.54D-06 Max=2.10D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.33D-07 Max=4.17D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.46D-07 Max=3.36D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.13D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.66D-08 Max=6.30D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.99D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.08D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.52D-09 Max=8.16D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.43D-09 Max=4.80D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.05D-09 Max=2.58D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.82D-10 Max=7.94D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.87D-10 Max=4.26D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.75D-10 Max=2.42D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.70D-11 Max=1.61D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.02D-11 Max=7.39D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.83D-11 Max=2.35D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=7.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2110 560.75 0.0000 2.000 2 3.000-?Sym 2.3575 525.92 0.0000 2.000 -1479.11854736 3 1.000-?Sym 3.1675 391.43 0.2152 0.000 4 1.000-?Sym 3.5587 348.40 0.3638 0.000 5 3.000-?Sym 3.6943 335.61 0.0000 2.000 6 3.000-?Sym 3.7099 334.20 0.0000 2.000 7 3.000-?Sym 3.7436 331.19 0.0000 2.000 8 3.000-?Sym 3.7903 327.11 0.0000 2.000 9 1.000-?Sym 3.9924 310.55 0.0141 0.000 10 3.000-?Sym 4.0062 309.48 0.0000 2.000 11 3.000-?Sym 4.2003 295.18 0.0000 2.000 12 3.000-?Sym 4.2935 288.77 0.0000 2.000 13 3.000-?Sym 4.3262 286.59 0.0000 2.000 14 1.000-?Sym 4.4219 280.39 0.0083 0.000 15 3.000-?Sym 4.4848 276.45 0.0000 2.000 16 3.000-?Sym 4.5680 271.42 0.0000 2.000 17 3.000-?Sym 4.6181 268.48 0.0000 2.000 18 1.000-?Sym 4.6653 265.76 0.0135 0.000 19 1.000-?Sym 4.6954 264.05 0.0366 0.000 20 3.000-?Sym 4.7124 263.10 0.0000 2.000 21 3.000-?Sym 4.7503 261.00 0.0000 2.000 22 3.000-?Sym 4.7788 259.45 0.0000 2.000 23 1.000-?Sym 4.8082 257.86 0.2665 0.000 24 3.000-?Sym 4.8318 256.60 0.0000 2.000 25 3.000-?Sym 5.0241 246.78 0.0000 2.000 26 1.000-?Sym 5.0736 244.37 0.0382 0.000 27 3.000-?Sym 5.0919 243.49 0.0000 2.000 28 1.000-?Sym 5.1387 241.27 0.0076 0.000 29 3.000-?Sym 5.1422 241.11 0.0000 2.000 30 1.000-?Sym 5.1825 239.24 0.0141 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.02D-03 Max=4.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.75D-04 Max=2.08D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.51D-04 Max=3.77D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=9.36D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=4.56D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.25D-05 Max=3.32D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.81D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.43D-06 Max=5.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.00D-06 Max=4.07D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.84D-06 Max=9.35D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.01D-07 Max=5.98D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.01D-07 Max=3.27D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.34D-07 Max=1.68D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.77D-08 Max=7.60D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.72D-08 Max=2.54D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.82D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.40D-09 Max=4.61D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.50D-09 Max=2.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.60D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.47D-10 Max=8.88D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.38D-10 Max=6.42D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.46D-10 Max=3.00D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.27D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.10D-11 Max=2.97D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.60D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.71D-11 Max=7.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2177 559.08 0.0000 2.000 2 3.000-?Sym 2.3694 523.28 0.0000 2.000 -1479.11898166 3 1.000-?Sym 3.1738 390.65 0.2213 0.000 4 1.000-?Sym 3.5632 347.95 0.3613 0.000 5 3.000-?Sym 3.6909 335.92 0.0000 2.000 6 3.000-?Sym 3.7117 334.04 0.0000 2.000 7 3.000-?Sym 3.7452 331.05 0.0000 2.000 8 3.000-?Sym 3.8173 324.79 0.0000 2.000 9 3.000-?Sym 4.0053 309.55 0.0000 2.000 10 1.000-?Sym 4.0179 308.58 0.0133 0.000 11 3.000-?Sym 4.1968 295.43 0.0000 2.000 12 3.000-?Sym 4.2907 288.96 0.0000 2.000 13 3.000-?Sym 4.3311 286.27 0.0000 2.000 14 1.000-?Sym 4.4207 280.46 0.0089 0.000 15 3.000-?Sym 4.4835 276.54 0.0000 2.000 16 3.000-?Sym 4.5713 271.22 0.0000 2.000 17 3.000-?Sym 4.6207 268.32 0.0000 2.000 18 1.000-?Sym 4.6578 266.19 0.0208 0.000 19 1.000-?Sym 4.6942 264.12 0.0312 0.000 20 3.000-?Sym 4.7131 263.07 0.0000 2.000 21 3.000-?Sym 4.7497 261.04 0.0000 2.000 22 3.000-?Sym 4.7773 259.53 0.0000 2.000 23 1.000-?Sym 4.8044 258.07 0.2642 0.000 24 3.000-?Sym 4.8270 256.86 0.0000 2.000 25 3.000-?Sym 5.0182 247.07 0.0000 2.000 26 1.000-?Sym 5.0754 244.28 0.0412 0.000 27 3.000-?Sym 5.0902 243.57 0.0000 2.000 28 1.000-?Sym 5.1358 241.41 0.0065 0.000 29 3.000-?Sym 5.1410 241.17 0.0000 2.000 30 1.000-?Sym 5.1814 239.29 0.0134 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=4.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.74D-04 Max=2.06D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.60D-04 Max=3.94D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=9.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.54D-05 Max=4.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.30D-05 Max=3.14D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.49D-06 Max=4.90D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.15D-06 Max=4.27D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-07 Max=5.38D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.11D-07 Max=4.03D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.34D-07 Max=1.80D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.82D-08 Max=9.20D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.73D-08 Max=2.96D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.82D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.45D-09 Max=4.15D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.63D-09 Max=2.14D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.66D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.74D-10 Max=9.53D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.42D-10 Max=6.45D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.48D-10 Max=3.25D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.31D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.29D-11 Max=4.05D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.79D-11 Max=2.00D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.83D-11 Max=6.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2330 555.24 0.0000 2.000 2 3.000-?Sym 2.2996 539.16 0.0000 2.000 -1479.11954999 3 1.000-?Sym 3.1242 396.86 0.2203 0.000 4 1.000-?Sym 3.5751 346.80 0.3643 0.000 5 3.000-?Sym 3.6786 337.04 0.0000 2.000 6 3.000-?Sym 3.7150 333.74 0.0000 2.000 7 3.000-?Sym 3.7481 330.80 0.0000 2.000 8 3.000-?Sym 3.8650 320.78 0.0000 2.000 9 3.000-?Sym 3.9973 310.17 0.0000 2.000 10 1.000-?Sym 4.0367 307.14 0.0098 0.000 11 3.000-?Sym 4.1959 295.49 0.0000 2.000 12 3.000-?Sym 4.2627 290.86 0.0000 2.000 13 3.000-?Sym 4.3183 287.11 0.0000 2.000 14 1.000-?Sym 4.4162 280.75 0.0106 0.000 15 3.000-?Sym 4.4756 277.02 0.0000 2.000 16 3.000-?Sym 4.5768 270.90 0.0000 2.000 17 3.000-?Sym 4.6189 268.43 0.0000 2.000 18 1.000-?Sym 4.6478 266.76 0.0454 0.000 19 1.000-?Sym 4.6895 264.39 0.0158 0.000 20 3.000-?Sym 4.7148 262.97 0.0000 2.000 21 3.000-?Sym 4.7464 261.22 0.0000 2.000 22 3.000-?Sym 4.7766 259.57 0.0000 2.000 23 1.000-?Sym 4.7812 259.32 0.2410 0.000 24 3.000-?Sym 4.8164 257.42 0.0000 2.000 25 3.000-?Sym 4.9936 248.29 0.0000 2.000 26 1.000-?Sym 5.0633 244.87 0.0591 0.000 27 3.000-?Sym 5.0901 243.58 0.0000 2.000 28 1.000-?Sym 5.1112 242.58 0.0051 0.000 29 3.000-?Sym 5.1382 241.30 0.0000 2.000 30 1.000-?Sym 5.1543 240.54 0.0145 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.05D-03 Max=4.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.90D-04 Max=2.09D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.72D-04 Max=4.15D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=8.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.81D-05 Max=4.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-05 Max=3.36D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.74D-06 Max=4.97D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.34D-06 Max=4.55D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.04D-06 Max=9.97D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.86D-07 Max=4.59D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.24D-07 Max=4.23D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.38D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-08 Max=3.04D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-08 Max=1.22D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.66D-09 Max=3.94D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.81D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.65D-09 Max=9.83D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.21D-10 Max=6.30D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.49D-10 Max=2.58D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.80D-10 Max=2.11D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.03D-10 Max=1.43D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.90D-11 Max=4.48D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.67D-11 Max=2.09D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.91D-11 Max=7.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2417 553.09 0.0000 2.000 2 3.000-?Sym 2.2947 540.31 0.0000 2.000 -1479.11963858 3 1.000-?Sym 3.1265 396.56 0.2220 0.000 4 1.000-?Sym 3.5841 345.93 0.3651 0.000 5 3.000-?Sym 3.6816 336.77 0.0000 2.000 6 3.000-?Sym 3.7144 333.79 0.0000 2.000 7 3.000-?Sym 3.7481 330.79 0.0000 2.000 8 3.000-?Sym 3.8673 320.59 0.0000 2.000 9 3.000-?Sym 4.0042 309.63 0.0000 2.000 10 1.000-?Sym 4.0360 307.20 0.0096 0.000 11 3.000-?Sym 4.1983 295.32 0.0000 2.000 12 3.000-?Sym 4.2609 290.98 0.0000 2.000 13 3.000-?Sym 4.3218 286.88 0.0000 2.000 14 1.000-?Sym 4.4175 280.67 0.0102 0.000 15 3.000-?Sym 4.4804 276.73 0.0000 2.000 16 3.000-?Sym 4.5811 270.65 0.0000 2.000 17 3.000-?Sym 4.6202 268.35 0.0000 2.000 18 1.000-?Sym 4.6538 266.41 0.0475 0.000 19 1.000-?Sym 4.6931 264.18 0.0130 0.000 20 3.000-?Sym 4.7156 262.92 0.0000 2.000 21 3.000-?Sym 4.7477 261.15 0.0000 2.000 22 3.000-?Sym 4.7764 259.58 0.0000 2.000 23 1.000-?Sym 4.7897 258.86 0.2422 0.000 24 3.000-?Sym 4.8183 257.32 0.0000 2.000 25 3.000-?Sym 5.0037 247.78 0.0000 2.000 26 1.000-?Sym 5.0700 244.54 0.0564 0.000 27 3.000-?Sym 5.0955 243.32 0.0000 2.000 28 1.000-?Sym 5.1198 242.16 0.0066 0.000 29 3.000-?Sym 5.1391 241.26 0.0000 2.000 30 1.000-?Sym 5.1582 240.37 0.0208 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=4.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.93D-04 Max=2.10D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.71D-04 Max=4.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=8.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.81D-05 Max=4.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.44D-05 Max=3.45D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.72D-06 Max=4.84D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.29D-06 Max=4.42D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-06 Max=9.33D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.77D-07 Max=4.74D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.22D-07 Max=4.13D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.38D-07 Max=1.84D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.00D-07 Max=9.84D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.83D-08 Max=2.99D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.66D-09 Max=4.08D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.81D-09 Max=2.02D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.65D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.15D-10 Max=6.31D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.43D-10 Max=2.13D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.72D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.48D-11 Max=1.30D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.69D-11 Max=4.50D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.64D-11 Max=2.16D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.79D-11 Max=7.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2589 548.88 0.0000 2.000 2 3.000-?Sym 2.2789 544.06 0.0000 2.000 -1479.11969359 3 1.000-?Sym 3.1252 396.72 0.2263 0.000 4 1.000-?Sym 3.6031 344.11 0.3637 0.000 5 3.000-?Sym 3.6836 336.58 0.0000 2.000 6 3.000-?Sym 3.7132 333.90 0.0000 2.000 7 3.000-?Sym 3.7483 330.77 0.0000 2.000 8 3.000-?Sym 3.8704 320.34 0.0000 2.000 9 3.000-?Sym 4.0181 308.57 0.0000 2.000 10 1.000-?Sym 4.0389 306.98 0.0103 0.000 11 3.000-?Sym 4.2032 294.97 0.0000 2.000 12 3.000-?Sym 4.2628 290.85 0.0000 2.000 13 3.000-?Sym 4.3238 286.75 0.0000 2.000 14 1.000-?Sym 4.4271 280.06 0.0097 0.000 15 3.000-?Sym 4.4889 276.20 0.0000 2.000 16 3.000-?Sym 4.5869 270.30 0.0000 2.000 17 3.000-?Sym 4.6248 268.09 0.0000 2.000 18 1.000-?Sym 4.6670 265.66 0.0480 0.000 19 1.000-?Sym 4.7038 263.58 0.0135 0.000 20 3.000-?Sym 4.7170 262.84 0.0000 2.000 21 3.000-?Sym 4.7489 261.08 0.0000 2.000 22 3.000-?Sym 4.7775 259.52 0.0000 2.000 23 1.000-?Sym 4.7995 258.33 0.2379 0.000 24 3.000-?Sym 4.8240 257.02 0.0000 2.000 25 3.000-?Sym 5.0149 247.23 0.0000 2.000 26 1.000-?Sym 5.0760 244.25 0.0525 0.000 27 3.000-?Sym 5.1049 242.87 0.0000 2.000 28 1.000-?Sym 5.1304 241.67 0.0153 0.000 29 3.000-?Sym 5.1429 241.08 0.0000 2.000 30 1.000-?Sym 5.1558 240.47 0.0373 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.05D-03 Max=4.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.94D-04 Max=2.09D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.73D-04 Max=4.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=8.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.89D-05 Max=4.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.48D-05 Max=3.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.88D-05 Max=1.62D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.77D-06 Max=5.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.34D-06 Max=4.43D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.04D-06 Max=8.86D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.76D-07 Max=4.64D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.18D-07 Max=4.31D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.36D-07 Max=1.96D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.00D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-08 Max=3.20D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.86D-08 Max=1.25D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.61D-09 Max=3.59D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.85D-09 Max=2.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.71D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.26D-10 Max=6.81D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.44D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.63D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.33D-11 Max=9.36D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.38D-11 Max=4.23D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.67D-11 Max=2.31D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.82D-11 Max=7.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2600 548.61 0.0000 2.000 2 3.000-?Sym 2.2806 543.64 0.0000 2.000 -1479.11972110 3 1.000-?Sym 3.1270 396.49 0.2258 0.000 4 1.000-?Sym 3.6051 343.92 0.3643 0.000 5 3.000-?Sym 3.6827 336.67 0.0000 2.000 6 3.000-?Sym 3.7132 333.90 0.0000 2.000 7 3.000-?Sym 3.7481 330.79 0.0000 2.000 8 3.000-?Sym 3.8669 320.63 0.0000 2.000 9 3.000-?Sym 4.0198 308.43 0.0000 2.000 10 1.000-?Sym 4.0382 307.03 0.0103 0.000 11 3.000-?Sym 4.2039 294.93 0.0000 2.000 12 3.000-?Sym 4.2668 290.58 0.0000 2.000 13 3.000-?Sym 4.3234 286.78 0.0000 2.000 14 1.000-?Sym 4.4267 280.08 0.0092 0.000 15 3.000-?Sym 4.4896 276.16 0.0000 2.000 16 3.000-?Sym 4.5866 270.32 0.0000 2.000 17 3.000-?Sym 4.6240 268.13 0.0000 2.000 18 1.000-?Sym 4.6677 265.62 0.0463 0.000 19 1.000-?Sym 4.7030 263.63 0.0134 0.000 20 3.000-?Sym 4.7168 262.85 0.0000 2.000 21 3.000-?Sym 4.7495 261.05 0.0000 2.000 22 3.000-?Sym 4.7775 259.51 0.0000 2.000 23 1.000-?Sym 4.8027 258.16 0.2413 0.000 24 3.000-?Sym 4.8247 256.98 0.0000 2.000 25 3.000-?Sym 5.0188 247.04 0.0000 2.000 26 1.000-?Sym 5.0761 244.25 0.0499 0.000 27 3.000-?Sym 5.1051 242.86 0.0000 2.000 28 1.000-?Sym 5.1332 241.53 0.0180 0.000 29 3.000-?Sym 5.1431 241.07 0.0000 2.000 30 1.000-?Sym 5.1584 240.35 0.0379 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.02D-03 Max=4.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.00D-04 Max=2.15D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.60D-04 Max=3.86D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-04 Max=9.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.71D-05 Max=4.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.37D-05 Max=3.46D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.86D-05 Max=1.64D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.60D-06 Max=4.87D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.08D-06 Max=4.07D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.89D-06 Max=7.95D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.35D-07 Max=5.64D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.12D-07 Max=3.50D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.37D-07 Max=1.68D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.84D-08 Max=8.02D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.82D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.90D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.68D-09 Max=4.88D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.73D-09 Max=2.33D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.59D-09 Max=1.26D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.81D-10 Max=5.34D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.32D-10 Max=2.40D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.62D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.58D-11 Max=1.19D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.33D-11 Max=4.45D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.39D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.70D-11 Max=6.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2714 545.85 0.0000 2.000 2 3.000-?Sym 2.2784 544.17 0.0000 2.000 -1479.11974239 3 1.000-?Sym 3.1288 396.27 0.2297 0.000 4 1.000-?Sym 3.6166 342.82 0.3621 0.000 5 3.000-?Sym 3.6795 336.96 0.0000 2.000 6 3.000-?Sym 3.7119 334.02 0.0000 2.000 7 3.000-?Sym 3.7482 330.78 0.0000 2.000 8 3.000-?Sym 3.8662 320.69 0.0000 2.000 9 3.000-?Sym 4.0271 307.87 0.0000 2.000 10 1.000-?Sym 4.0407 306.84 0.0102 0.000 11 3.000-?Sym 4.2062 294.77 0.0000 2.000 12 3.000-?Sym 4.2722 290.21 0.0000 2.000 13 3.000-?Sym 4.3242 286.72 0.0000 2.000 14 1.000-?Sym 4.4282 279.99 0.0085 0.000 15 3.000-?Sym 4.4929 275.96 0.0000 2.000 16 3.000-?Sym 4.5893 270.16 0.0000 2.000 17 3.000-?Sym 4.6249 268.08 0.0000 2.000 18 1.000-?Sym 4.6719 265.38 0.0448 0.000 19 1.000-?Sym 4.7060 263.46 0.0133 0.000 20 3.000-?Sym 4.7170 262.84 0.0000 2.000 21 3.000-?Sym 4.7512 260.95 0.0000 2.000 22 3.000-?Sym 4.7780 259.49 0.0000 2.000 23 1.000-?Sym 4.8116 257.68 0.2456 0.000 24 3.000-?Sym 4.8269 256.86 0.0000 2.000 25 3.000-?Sym 5.0281 246.58 0.0000 2.000 26 1.000-?Sym 5.0782 244.15 0.0439 0.000 27 3.000-?Sym 5.1092 242.67 0.0000 2.000 28 1.000-?Sym 5.1394 241.24 0.0350 0.000 29 3.000-?Sym 5.1442 241.02 0.0000 2.000 30 1.000-?Sym 5.1621 240.18 0.0358 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=4.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.98D-04 Max=2.12D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.68D-04 Max=4.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=8.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.82D-05 Max=5.36D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-05 Max=3.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.63D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.70D-06 Max=4.65D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.25D-06 Max=4.29D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.99D-06 Max=8.90D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.58D-07 Max=5.08D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.13D-07 Max=4.19D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.33D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.92D-08 Max=1.02D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.81D-08 Max=3.13D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.84D-08 Max=1.20D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.57D-09 Max=3.68D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.81D-09 Max=2.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.69D-09 Max=9.96D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.23D-10 Max=6.84D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.45D-10 Max=2.30D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.64D-10 Max=1.43D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.41D-11 Max=9.40D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.37D-11 Max=3.97D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.50D-11 Max=2.27D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.80D-11 Max=8.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2818 543.36 0.0000 2.000 2 3.000-?Sym 2.2738 545.28 0.0000 2.000 -1479.11981560 3 1.000-?Sym 3.1314 395.94 0.2304 0.000 4 1.000-?Sym 3.6264 341.90 0.3614 0.000 5 3.000-?Sym 3.6761 337.27 0.0000 2.000 6 3.000-?Sym 3.7121 334.00 0.0000 2.000 7 3.000-?Sym 3.7487 330.74 0.0000 2.000 8 3.000-?Sym 3.8636 320.90 0.0000 2.000 9 3.000-?Sym 4.0364 307.17 0.0000 2.000 10 1.000-?Sym 4.0386 307.00 0.0101 0.000 11 3.000-?Sym 4.2099 294.50 0.0000 2.000 12 3.000-?Sym 4.2755 289.99 0.0000 2.000 13 3.000-?Sym 4.3233 286.78 0.0000 2.000 14 1.000-?Sym 4.4334 279.66 0.0078 0.000 15 3.000-?Sym 4.4974 275.68 0.0000 2.000 16 3.000-?Sym 4.5891 270.17 0.0000 2.000 17 3.000-?Sym 4.6266 267.98 0.0000 2.000 18 1.000-?Sym 4.6779 265.04 0.0432 0.000 19 1.000-?Sym 4.7114 263.16 0.0145 0.000 20 3.000-?Sym 4.7176 262.81 0.0000 2.000 21 3.000-?Sym 4.7535 260.83 0.0000 2.000 22 3.000-?Sym 4.7798 259.39 0.0000 2.000 23 1.000-?Sym 4.8200 257.23 0.2458 0.000 24 3.000-?Sym 4.8307 256.66 0.0000 2.000 25 3.000-?Sym 5.0347 246.26 0.0000 2.000 26 1.000-?Sym 5.0798 244.08 0.0387 0.000 27 3.000-?Sym 5.1145 242.42 0.0000 2.000 28 1.000-?Sym 5.1420 241.12 0.0602 0.000 29 3.000-?Sym 5.1472 240.88 0.0000 2.000 30 1.000-?Sym 5.1674 239.94 0.0253 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.05D-03 Max=3.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.49D-04 Max=1.88D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.66D-04 Max=4.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=9.67D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=7.25D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.51D-05 Max=3.62D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.86D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.80D-06 Max=5.68D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.39D-06 Max=4.47D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.08D-06 Max=8.26D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-07 Max=5.70D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.90D-07 Max=3.90D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.20D-07 Max=2.03D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.95D-08 Max=1.26D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.91D-08 Max=3.63D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.76D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.22D-09 Max=4.86D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.49D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.65D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.57D-10 Max=5.64D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.26D-10 Max=1.76D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.58D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.54D-11 Max=9.92D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.61D-11 Max=4.58D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.71D-11 Max=2.19D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.91D-11 Max=7.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3004 538.97 0.0000 2.000 2 3.000-?Sym 2.2574 549.23 0.0000 2.000 -1479.11995179 3 1.000-?Sym 3.1316 395.91 0.2271 0.000 4 1.000-?Sym 3.6389 340.71 0.3616 0.000 5 3.000-?Sym 3.6641 338.38 0.0000 2.000 6 3.000-?Sym 3.7136 333.86 0.0000 2.000 7 3.000-?Sym 3.7504 330.59 0.0000 2.000 8 3.000-?Sym 3.8566 321.49 0.0000 2.000 9 1.000-?Sym 4.0304 307.62 0.0095 0.000 10 3.000-?Sym 4.0499 306.14 0.0000 2.000 11 3.000-?Sym 4.2135 294.26 0.0000 2.000 12 3.000-?Sym 4.2778 289.83 0.0000 2.000 13 3.000-?Sym 4.3156 287.29 0.0000 2.000 14 1.000-?Sym 4.4329 279.69 0.0063 0.000 15 3.000-?Sym 4.4971 275.70 0.0000 2.000 16 3.000-?Sym 4.5847 270.43 0.0000 2.000 17 3.000-?Sym 4.6225 268.22 0.0000 2.000 18 1.000-?Sym 4.6799 264.93 0.0444 0.000 19 1.000-?Sym 4.7118 263.14 0.0093 0.000 20 3.000-?Sym 4.7174 262.82 0.0000 2.000 21 3.000-?Sym 4.7588 260.54 0.0000 2.000 22 3.000-?Sym 4.7839 259.17 0.0000 2.000 23 1.000-?Sym 4.8298 256.71 0.2490 0.000 24 3.000-?Sym 4.8328 256.54 0.0000 2.000 25 3.000-?Sym 5.0398 246.01 0.0000 2.000 26 1.000-?Sym 5.0774 244.19 0.0323 0.000 27 3.000-?Sym 5.1218 242.07 0.0000 2.000 28 1.000-?Sym 5.1382 241.30 0.0808 0.000 29 3.000-?Sym 5.1519 240.65 0.0000 2.000 30 1.000-?Sym 5.1759 239.54 0.0202 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.04D-03 Max=3.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.42D-04 Max=1.84D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=4.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.43D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.82D-05 Max=6.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.50D-05 Max=3.60D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.83D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.71D-06 Max=5.71D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.22D-06 Max=4.22D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-06 Max=8.95D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.27D-07 Max=6.02D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.75D-07 Max=3.37D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.14D-07 Max=1.94D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.77D-08 Max=1.22D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.91D-08 Max=3.66D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.71D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.08D-09 Max=4.64D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.29D-09 Max=1.73D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.55D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.95D-10 Max=4.04D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.03D-10 Max=1.69D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.51D-10 Max=1.18D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.36D-11 Max=1.06D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.58D-11 Max=4.83D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.52D-11 Max=1.95D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.80D-11 Max=7.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3471 528.24 0.0000 2.000 2 3.000-?Sym 2.1035 589.41 0.0000 2.000 -1479.11819112 3 1.000-?Sym 3.0492 406.61 0.2052 0.000 4 3.000-?Sym 3.6234 342.17 0.0000 2.000 5 1.000-?Sym 3.6432 340.31 0.3465 0.000 6 3.000-?Sym 3.7137 333.85 0.0000 2.000 7 3.000-?Sym 3.7528 330.38 0.0000 2.000 8 3.000-?Sym 3.8014 326.15 0.0000 2.000 9 1.000-?Sym 3.9419 314.53 0.0110 0.000 10 3.000-?Sym 4.0623 305.21 0.0000 2.000 11 3.000-?Sym 4.2029 295.00 0.0000 2.000 12 3.000-?Sym 4.2548 291.40 0.0000 2.000 13 3.000-?Sym 4.2598 291.06 0.0000 2.000 14 1.000-?Sym 4.3278 286.48 0.0055 0.000 15 3.000-?Sym 4.4068 281.35 0.0000 2.000 16 3.000-?Sym 4.5300 273.69 0.0000 2.000 17 1.000-?Sym 4.5618 271.79 0.0160 0.000 18 3.000-?Sym 4.5867 270.32 0.0000 2.000 19 1.000-?Sym 4.6619 265.95 0.0233 0.000 20 3.000-?Sym 4.7091 263.29 0.0000 2.000 21 3.000-?Sym 4.7637 260.27 0.0000 2.000 22 3.000-?Sym 4.7813 259.31 0.0000 2.000 23 1.000-?Sym 4.7984 258.39 0.2410 0.000 24 3.000-?Sym 4.8000 258.30 0.0000 2.000 25 3.000-?Sym 4.9688 249.52 0.0000 2.000 26 1.000-?Sym 5.0110 247.42 0.0701 0.000 27 1.000-?Sym 5.0898 243.59 0.0448 0.000 28 1.000-?Sym 5.0931 243.44 0.0039 0.000 29 3.000-?Sym 5.0995 243.13 0.0000 2.000 30 3.000-?Sym 5.1283 241.77 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.02D-03 Max=4.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.08D-04 Max=2.10D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.51D-04 Max=3.91D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=8.14D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.72D-05 Max=6.46D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.53D-05 Max=3.86D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.76D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.52D-06 Max=4.76D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.65D-06 Max=3.38D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.71D-07 Max=5.60D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.97D-07 Max=2.55D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.90D-07 Max=1.71D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.77D-08 Max=9.13D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.68D-08 Max=3.68D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.55D-08 Max=1.17D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.52D-09 Max=3.19D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.95D-09 Max=1.63D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.37D-09 Max=8.96D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.14D-10 Max=4.34D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.69D-10 Max=1.34D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.33D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.80D-11 Max=7.35D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.83D-11 Max=4.24D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.33D-11 Max=1.99D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.69D-11 Max=8.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3323 531.60 0.0000 2.000 2 3.000-?Sym 2.2164 559.40 0.0000 2.000 -1479.11999153 3 1.000-?Sym 3.1093 398.75 0.2240 0.000 4 3.000-?Sym 3.6334 341.23 0.0000 2.000 5 1.000-?Sym 3.6632 338.46 0.3686 0.000 6 3.000-?Sym 3.7192 333.36 0.0000 2.000 7 3.000-?Sym 3.7537 330.30 0.0000 2.000 8 3.000-?Sym 3.8822 319.37 0.0000 2.000 9 1.000-?Sym 4.0477 306.31 0.0081 0.000 10 3.000-?Sym 4.0666 304.89 0.0000 2.000 11 3.000-?Sym 4.2132 294.27 0.0000 2.000 12 3.000-?Sym 4.2773 289.86 0.0000 2.000 13 3.000-?Sym 4.3072 287.85 0.0000 2.000 14 1.000-?Sym 4.4422 279.11 0.0055 0.000 15 3.000-?Sym 4.5024 275.37 0.0000 2.000 16 3.000-?Sym 4.5888 270.19 0.0000 2.000 17 3.000-?Sym 4.6337 267.57 0.0000 2.000 18 1.000-?Sym 4.6685 265.58 0.0485 0.000 19 1.000-?Sym 4.7086 263.31 0.0058 0.000 20 3.000-?Sym 4.7160 262.90 0.0000 2.000 21 3.000-?Sym 4.7635 260.28 0.0000 2.000 22 3.000-?Sym 4.7830 259.22 0.0000 2.000 23 3.000-?Sym 4.8184 257.32 0.0000 2.000 24 1.000-?Sym 4.8346 256.45 0.2640 0.000 25 3.000-?Sym 5.0337 246.31 0.0000 2.000 26 1.000-?Sym 5.0634 244.86 0.0304 0.000 27 1.000-?Sym 5.1182 242.24 0.0943 0.000 28 3.000-?Sym 5.1322 241.58 0.0000 2.000 29 3.000-?Sym 5.1462 240.92 0.0000 2.000 30 1.000-?Sym 5.1725 239.70 0.0165 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.03D-03 Max=4.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.84D-04 Max=2.04D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=4.00D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=7.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.64D-05 Max=7.16D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-05 Max=3.61D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.79D-05 Max=1.47D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.43D-06 Max=5.30D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.88D-06 Max=3.90D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.79D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.59D-07 Max=5.76D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.50D-07 Max=2.90D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.04D-07 Max=1.77D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.20D-08 Max=1.09D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.63D-08 Max=3.66D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.62D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.64D-09 Max=3.19D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.26D-09 Max=2.02D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.55D-09 Max=9.37D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.50D-10 Max=6.22D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.19D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.58D-10 Max=1.25D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.66D-11 Max=1.12D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.48D-11 Max=4.76D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.37D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.84D-11 Max=7.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3420 529.39 0.0000 2.000 2 3.000-?Sym 2.2152 559.70 0.0000 2.000 -1479.12050703 3 1.000-?Sym 3.1179 397.65 0.2244 0.000 4 3.000-?Sym 3.6487 339.80 0.0000 2.000 5 1.000-?Sym 3.6723 337.62 0.3635 0.000 6 3.000-?Sym 3.7171 333.55 0.0000 2.000 7 3.000-?Sym 3.7530 330.36 0.0000 2.000 8 3.000-?Sym 3.8381 323.04 0.0000 2.000 9 1.000-?Sym 4.0075 309.38 0.0100 0.000 10 3.000-?Sym 4.0718 304.49 0.0000 2.000 11 3.000-?Sym 4.2176 293.97 0.0000 2.000 12 3.000-?Sym 4.2757 289.97 0.0000 2.000 13 3.000-?Sym 4.3062 287.92 0.0000 2.000 14 1.000-?Sym 4.4250 280.19 0.0045 0.000 15 3.000-?Sym 4.4872 276.30 0.0000 2.000 16 3.000-?Sym 4.5920 270.00 0.0000 2.000 17 3.000-?Sym 4.6184 268.46 0.0000 2.000 18 1.000-?Sym 4.6680 265.61 0.0444 0.000 19 1.000-?Sym 4.6996 263.82 0.0026 0.000 20 3.000-?Sym 4.7156 262.93 0.0000 2.000 21 3.000-?Sym 4.7651 260.19 0.0000 2.000 22 3.000-?Sym 4.7834 259.19 0.0000 2.000 23 3.000-?Sym 4.8177 257.35 0.0000 2.000 24 1.000-?Sym 4.8336 256.50 0.2717 0.000 25 3.000-?Sym 5.0414 245.93 0.0000 2.000 26 1.000-?Sym 5.0675 244.66 0.0321 0.000 27 1.000-?Sym 5.1203 242.14 0.0877 0.000 28 3.000-?Sym 5.1349 241.45 0.0000 2.000 29 3.000-?Sym 5.1454 240.96 0.0000 2.000 30 1.000-?Sym 5.1754 239.57 0.0137 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.03D-03 Max=4.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.86D-04 Max=2.04D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=3.99D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=7.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.69D-05 Max=6.91D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.46D-05 Max=3.76D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.78D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.46D-06 Max=5.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.88D-06 Max=3.82D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.52D-07 Max=5.67D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.49D-07 Max=2.85D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.06D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.29D-08 Max=1.08D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.70D-08 Max=3.63D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.65D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.88D-09 Max=3.08D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.31D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.58D-09 Max=9.43D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.56D-10 Max=5.99D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.27D-10 Max=1.84D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.59D-10 Max=1.25D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.38D-11 Max=1.06D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.47D-11 Max=4.96D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.39D-11 Max=1.84D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.83D-11 Max=8.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3731 522.45 0.0000 2.000 2 3.000-?Sym 2.1824 568.11 0.0000 2.000 -1479.12039079 3 1.000-?Sym 3.1227 397.04 0.2226 0.000 4 3.000-?Sym 3.6873 336.25 0.0000 2.000 5 1.000-?Sym 3.6965 335.41 0.3580 0.000 6 3.000-?Sym 3.7103 334.16 0.0000 2.000 7 3.000-?Sym 3.7484 330.76 0.0000 2.000 8 3.000-?Sym 3.8184 324.70 0.0000 2.000 9 1.000-?Sym 3.9747 311.93 0.0106 0.000 10 3.000-?Sym 4.0947 302.79 0.0000 2.000 11 3.000-?Sym 4.2139 294.23 0.0000 2.000 12 3.000-?Sym 4.2604 291.02 0.0000 2.000 13 3.000-?Sym 4.3105 287.63 0.0000 2.000 14 1.000-?Sym 4.4031 281.59 0.0036 0.000 15 3.000-?Sym 4.4661 277.61 0.0000 2.000 16 3.000-?Sym 4.6034 269.33 0.0000 2.000 17 3.000-?Sym 4.6051 269.23 0.0000 2.000 18 1.000-?Sym 4.6564 266.26 0.0241 0.000 19 1.000-?Sym 4.6939 264.14 0.0124 0.000 20 3.000-?Sym 4.7155 262.93 0.0000 2.000 21 3.000-?Sym 4.7608 260.43 0.0000 2.000 22 3.000-?Sym 4.7809 259.33 0.0000 2.000 23 3.000-?Sym 4.8058 257.99 0.0000 2.000 24 1.000-?Sym 4.8381 256.27 0.2827 0.000 25 3.000-?Sym 5.0468 245.67 0.0000 2.000 26 1.000-?Sym 5.0742 244.34 0.0463 0.000 27 1.000-?Sym 5.1013 243.04 0.0714 0.000 28 3.000-?Sym 5.1319 241.60 0.0000 2.000 29 3.000-?Sym 5.1374 241.34 0.0000 2.000 30 1.000-?Sym 5.1812 239.30 0.0042 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.02D-03 Max=3.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.03D-04 Max=2.11D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.54D-04 Max=3.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=7.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.74D-05 Max=8.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.46D-05 Max=4.13D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.75D-05 Max=1.33D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.37D-06 Max=4.49D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.71D-06 Max=3.27D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-06 Max=9.82D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.91D-07 Max=5.55D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.21D-07 Max=2.42D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-07 Max=1.96D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.14D-08 Max=9.57D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.72D-08 Max=3.27D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.63D-08 Max=9.77D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.91D-09 Max=3.77D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.19D-09 Max=1.65D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.53D-09 Max=9.33D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.22D-10 Max=5.32D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.21D-10 Max=1.57D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.54D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.80D-11 Max=9.67D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.21D-11 Max=5.14D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.47D-11 Max=2.02D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.74D-11 Max=8.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3813 520.66 0.0000 2.000 2 3.000-?Sym 2.1948 564.89 0.0000 2.000 -1479.12075280 3 1.000-?Sym 3.1271 396.48 0.2251 0.000 4 3.000-?Sym 3.6859 336.37 0.0000 2.000 5 1.000-?Sym 3.7077 334.39 0.3695 0.000 6 3.000-?Sym 3.7167 333.59 0.0000 2.000 7 3.000-?Sym 3.7512 330.52 0.0000 2.000 8 3.000-?Sym 3.8789 319.64 0.0000 2.000 9 1.000-?Sym 4.0308 307.59 0.0093 0.000 10 3.000-?Sym 4.1066 301.92 0.0000 2.000 11 3.000-?Sym 4.2123 294.34 0.0000 2.000 12 3.000-?Sym 4.2569 291.25 0.0000 2.000 13 3.000-?Sym 4.3218 286.88 0.0000 2.000 14 1.000-?Sym 4.4369 279.44 0.0037 0.000 15 3.000-?Sym 4.4901 276.13 0.0000 2.000 16 3.000-?Sym 4.6063 269.16 0.0000 2.000 17 3.000-?Sym 4.6400 267.21 0.0000 2.000 18 1.000-?Sym 4.6770 265.09 0.0447 0.000 19 1.000-?Sym 4.7098 263.24 0.0023 0.000 20 3.000-?Sym 4.7158 262.91 0.0000 2.000 21 3.000-?Sym 4.7633 260.29 0.0000 2.000 22 3.000-?Sym 4.7834 259.20 0.0000 2.000 23 3.000-?Sym 4.8090 257.82 0.0000 2.000 24 1.000-?Sym 4.8500 255.64 0.2906 0.000 25 3.000-?Sym 5.0568 245.18 0.0000 2.000 26 1.000-?Sym 5.0796 244.08 0.0446 0.000 27 1.000-?Sym 5.0990 243.15 0.0800 0.000 28 3.000-?Sym 5.1346 241.47 0.0000 2.000 29 3.000-?Sym 5.1458 240.94 0.0000 2.000 30 1.000-?Sym 5.1978 238.53 0.0043 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.02D-03 Max=3.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.06D-04 Max=2.12D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-04 Max=3.96D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-04 Max=7.71D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.70D-05 Max=7.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-05 Max=4.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.76D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.32D-06 Max=4.85D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-06 Max=3.25D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.96D-07 Max=4.91D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.27D-07 Max=2.53D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.04D-07 Max=1.85D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.09D-08 Max=9.45D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.63D-08 Max=3.16D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.63D-08 Max=9.97D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.79D-09 Max=3.69D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.27D-09 Max=1.59D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.57D-09 Max=7.72D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.59D-10 Max=4.91D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.21D-10 Max=1.57D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.51D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.61D-11 Max=9.47D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.98D-11 Max=4.82D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.30D-11 Max=1.85D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.95D-11 Max=8.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3709 522.93 0.0000 2.000 2 3.000-?Sym 2.2314 555.63 0.0000 2.000 -1479.12102900 3 1.000-?Sym 3.1420 394.60 0.2234 0.000 4 3.000-?Sym 3.6848 336.48 0.0000 2.000 5 1.000-?Sym 3.7016 334.95 0.3695 0.000 6 3.000-?Sym 3.7174 333.53 0.0000 2.000 7 3.000-?Sym 3.7532 330.34 0.0000 2.000 8 3.000-?Sym 3.8723 320.19 0.0000 2.000 9 1.000-?Sym 4.0295 307.69 0.0083 0.000 10 3.000-?Sym 4.0942 302.83 0.0000 2.000 11 3.000-?Sym 4.2080 294.64 0.0000 2.000 12 3.000-?Sym 4.2580 291.18 0.0000 2.000 13 3.000-?Sym 4.3237 286.76 0.0000 2.000 14 1.000-?Sym 4.4435 279.02 0.0051 0.000 15 3.000-?Sym 4.5002 275.51 0.0000 2.000 16 3.000-?Sym 4.6023 269.40 0.0000 2.000 17 3.000-?Sym 4.6388 267.28 0.0000 2.000 18 1.000-?Sym 4.6709 265.44 0.0399 0.000 19 1.000-?Sym 4.7114 263.16 0.0055 0.000 20 3.000-?Sym 4.7164 262.88 0.0000 2.000 21 3.000-?Sym 4.7649 260.20 0.0000 2.000 22 3.000-?Sym 4.7843 259.15 0.0000 2.000 23 3.000-?Sym 4.8171 257.38 0.0000 2.000 24 1.000-?Sym 4.8492 255.68 0.2921 0.000 25 3.000-?Sym 5.0606 245.00 0.0000 2.000 26 1.000-?Sym 5.0846 243.84 0.0368 0.000 27 1.000-?Sym 5.1232 242.00 0.0777 0.000 28 3.000-?Sym 5.1380 241.31 0.0000 2.000 29 3.000-?Sym 5.1468 240.89 0.0000 2.000 30 1.000-?Sym 5.1915 238.82 0.0044 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.03D-03 Max=4.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.90D-04 Max=2.06D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.58D-04 Max=4.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=7.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.73D-05 Max=6.17D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.45D-05 Max=3.91D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.78D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.38D-06 Max=5.30D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.80D-06 Max=3.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-06 Max=9.80D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.21D-07 Max=5.16D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-07 Max=2.59D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.05D-07 Max=1.83D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.12D-08 Max=9.86D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.60D-08 Max=3.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.63D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.72D-09 Max=3.65D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.23D-09 Max=1.57D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.54D-09 Max=7.98D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.48D-10 Max=5.27D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.21D-10 Max=1.96D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.57D-10 Max=1.22D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.57D-11 Max=1.14D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.47D-11 Max=4.89D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.40D-11 Max=1.79D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.94D-11 Max=8.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3724 522.61 0.0000 2.000 2 3.000-?Sym 2.2394 553.64 0.0000 2.000 -1479.12119806 3 1.000-?Sym 3.1463 394.07 0.2225 0.000 4 3.000-?Sym 3.6867 336.30 0.0000 2.000 5 1.000-?Sym 3.7009 335.01 0.3695 0.000 6 3.000-?Sym 3.7176 333.51 0.0000 2.000 7 3.000-?Sym 3.7539 330.28 0.0000 2.000 8 3.000-?Sym 3.8665 320.66 0.0000 2.000 9 1.000-?Sym 4.0271 307.87 0.0086 0.000 10 3.000-?Sym 4.0986 302.50 0.0000 2.000 11 3.000-?Sym 4.2075 294.68 0.0000 2.000 12 3.000-?Sym 4.2607 291.00 0.0000 2.000 13 3.000-?Sym 4.3244 286.71 0.0000 2.000 14 1.000-?Sym 4.4493 278.66 0.0054 0.000 15 3.000-?Sym 4.5044 275.25 0.0000 2.000 16 3.000-?Sym 4.6030 269.35 0.0000 2.000 17 3.000-?Sym 4.6399 267.21 0.0000 2.000 18 1.000-?Sym 4.6682 265.59 0.0351 0.000 19 1.000-?Sym 4.7115 263.15 0.0065 0.000 20 3.000-?Sym 4.7164 262.88 0.0000 2.000 21 3.000-?Sym 4.7648 260.21 0.0000 2.000 22 3.000-?Sym 4.7841 259.16 0.0000 2.000 23 3.000-?Sym 4.8180 257.33 0.0000 2.000 24 1.000-?Sym 4.8535 255.46 0.3024 0.000 25 3.000-?Sym 5.0599 245.03 0.0000 2.000 26 1.000-?Sym 5.0832 243.91 0.0344 0.000 27 1.000-?Sym 5.1285 241.76 0.0716 0.000 28 3.000-?Sym 5.1380 241.31 0.0000 2.000 29 3.000-?Sym 5.1501 240.74 0.0000 2.000 30 1.000-?Sym 5.1917 238.81 0.0035 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.03D-03 Max=4.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.79D-04 Max=2.02D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.56D-04 Max=4.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-04 Max=7.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.69D-05 Max=5.86D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.44D-05 Max=3.85D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.76D-05 Max=1.38D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.31D-06 Max=5.50D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.77D-06 Max=3.55D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-06 Max=9.62D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.14D-07 Max=5.31D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.31D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-07 Max=1.76D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.03D-08 Max=9.92D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.58D-08 Max=3.37D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.60D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.59D-09 Max=3.35D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.12D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.49D-09 Max=8.46D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.19D-10 Max=5.21D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.12D-10 Max=2.08D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.56D-10 Max=1.33D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.80D-11 Max=1.19D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.60D-11 Max=4.84D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.63D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.97D-11 Max=7.02D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3680 523.57 0.0000 2.000 2 3.000-?Sym 2.2704 546.09 0.0000 2.000 -1479.12138388 3 1.000-?Sym 3.1708 391.02 0.2181 0.000 4 1.000-?Sym 3.6926 335.77 0.3742 0.000 5 3.000-?Sym 3.7016 334.95 0.0000 2.000 6 3.000-?Sym 3.7155 333.70 0.0000 2.000 7 3.000-?Sym 3.7504 330.59 0.0000 2.000 8 3.000-?Sym 3.8615 321.07 0.0000 2.000 9 1.000-?Sym 4.0245 308.07 0.0087 0.000 10 3.000-?Sym 4.1053 302.01 0.0000 2.000 11 3.000-?Sym 4.2031 294.99 0.0000 2.000 12 3.000-?Sym 4.2615 290.94 0.0000 2.000 13 3.000-?Sym 4.3299 286.35 0.0000 2.000 14 1.000-?Sym 4.4497 278.64 0.0051 0.000 15 3.000-?Sym 4.5082 275.02 0.0000 2.000 16 3.000-?Sym 4.5975 269.68 0.0000 2.000 17 3.000-?Sym 4.6423 267.08 0.0000 2.000 18 1.000-?Sym 4.6651 265.77 0.0261 0.000 19 3.000-?Sym 4.7147 262.97 0.0000 2.000 20 1.000-?Sym 4.7158 262.91 0.0093 0.000 21 3.000-?Sym 4.7626 260.33 0.0000 2.000 22 3.000-?Sym 4.7844 259.14 0.0000 2.000 23 3.000-?Sym 4.8220 257.12 0.0000 2.000 24 1.000-?Sym 4.8631 254.95 0.3160 0.000 25 3.000-?Sym 5.0757 244.27 0.0000 2.000 26 1.000-?Sym 5.0932 243.43 0.0282 0.000 27 3.000-?Sym 5.1366 241.37 0.0000 2.000 28 3.000-?Sym 5.1477 240.85 0.0000 2.000 29 1.000-?Sym 5.1494 240.78 0.0588 0.000 30 1.000-?Sym 5.2090 238.02 0.0050 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.03D-03 Max=4.73D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.19D-04 Max=1.76D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.46D-04 Max=4.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.57D-05 Max=5.90D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.39D-05 Max=3.60D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.73D-05 Max=1.24D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.23D-06 Max=6.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.75D-06 Max=3.41D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-06 Max=9.19D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.17D-07 Max=5.68D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.22D-07 Max=2.70D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.95D-07 Max=1.51D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.91D-08 Max=9.33D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.58D-08 Max=3.31D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.55D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.43D-09 Max=4.43D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.87D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.32D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.58D-10 Max=2.56D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.37D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.19D-10 Max=1.15D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.48D-11 Max=1.00D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.25D-11 Max=3.99D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.49D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.75D-11 Max=5.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2141 559.99 0.0000 2.000 2 3.000-?Sym 2.6128 474.52 0.0000 2.000 -1479.11400929 3 1.000-?Sym 3.3561 369.43 0.1257 0.000 4 1.000-?Sym 3.5854 345.80 0.4471 0.000 5 3.000-?Sym 3.7105 334.15 0.0000 2.000 6 3.000-?Sym 3.7407 331.45 0.0000 2.000 7 3.000-?Sym 3.7476 330.83 0.0000 2.000 8 3.000-?Sym 3.7628 329.50 0.0000 2.000 9 1.000-?Sym 3.9585 313.21 0.0114 0.000 10 3.000-?Sym 4.1203 300.91 0.0000 2.000 11 3.000-?Sym 4.1515 298.65 0.0000 2.000 12 3.000-?Sym 4.2769 289.89 0.0000 2.000 13 3.000-?Sym 4.3856 282.71 0.0000 2.000 14 1.000-?Sym 4.4740 277.12 0.0058 0.000 15 3.000-?Sym 4.5298 273.71 0.0000 2.000 16 1.000-?Sym 4.5911 270.05 0.0013 0.000 17 3.000-?Sym 4.6212 268.29 0.0000 2.000 18 3.000-?Sym 4.6494 266.66 0.0000 2.000 19 3.000-?Sym 4.7053 263.50 0.0000 2.000 20 1.000-?Sym 4.7425 261.43 0.0109 0.000 21 3.000-?Sym 4.7546 260.76 0.0000 2.000 22 3.000-?Sym 4.7836 259.19 0.0000 2.000 23 3.000-?Sym 4.8520 255.53 0.0000 2.000 24 1.000-?Sym 4.9205 251.98 0.4003 0.000 25 3.000-?Sym 5.1195 242.18 0.0000 2.000 26 3.000-?Sym 5.1204 242.14 0.0000 2.000 27 3.000-?Sym 5.1376 241.33 0.0000 2.000 28 1.000-?Sym 5.1396 241.23 0.0124 0.000 29 3.000-?Sym 5.2168 237.66 0.0000 2.000 30 1.000-?Sym 5.2174 237.64 0.0218 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=9.97D-04 Max=5.94D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.01D-04 Max=1.81D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.20D-04 Max=3.62D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-04 Max=8.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.93D-05 Max=4.41D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.91D-05 Max=2.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.68D-06 Max=5.54D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.41D-06 Max=3.44D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-06 Max=7.48D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.31D-07 Max=3.81D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.29D-07 Max=2.17D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.67D-07 Max=1.16D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.97D-08 Max=5.53D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.19D-08 Max=1.98D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.57D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.24D-09 Max=5.33D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.78D-09 Max=2.26D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.30D-09 Max=1.53D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.47D-10 Max=5.75D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.30D-10 Max=3.16D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.59D-10 Max=1.49D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.89D-11 Max=9.49D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.76D-11 Max=4.74D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.50D-11 Max=1.88D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.72D-11 Max=8.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.3685 523.47 0.0000 2.000 2 3.000-?Sym 2.2892 541.61 0.0000 2.000 -1479.12176756 3 1.000-?Sym 3.1952 388.03 0.2123 0.000 4 1.000-?Sym 3.6841 336.54 0.3816 0.000 5 3.000-?Sym 3.7135 333.87 0.0000 2.000 6 3.000-?Sym 3.7165 333.60 0.0000 2.000 7 3.000-?Sym 3.7512 330.52 0.0000 2.000 8 3.000-?Sym 3.8630 320.96 0.0000 2.000 9 1.000-?Sym 4.0304 307.62 0.0094 0.000 10 3.000-?Sym 4.1113 301.57 0.0000 2.000 11 3.000-?Sym 4.2010 295.13 0.0000 2.000 12 3.000-?Sym 4.2662 290.62 0.0000 2.000 13 3.000-?Sym 4.3355 285.97 0.0000 2.000 14 1.000-?Sym 4.4609 277.93 0.0051 0.000 15 3.000-?Sym 4.5166 274.51 0.0000 2.000 16 3.000-?Sym 4.5925 269.97 0.0000 2.000 17 3.000-?Sym 4.6479 266.75 0.0000 2.000 18 1.000-?Sym 4.6647 265.80 0.0215 0.000 19 3.000-?Sym 4.7147 262.98 0.0000 2.000 20 1.000-?Sym 4.7217 262.58 0.0099 0.000 21 3.000-?Sym 4.7632 260.30 0.0000 2.000 22 3.000-?Sym 4.7841 259.16 0.0000 2.000 23 3.000-?Sym 4.8234 257.05 0.0000 2.000 24 1.000-?Sym 4.8709 254.54 0.3241 0.000 25 3.000-?Sym 5.0775 244.19 0.0000 2.000 26 1.000-?Sym 5.1005 243.08 0.0266 0.000 27 3.000-?Sym 5.1372 241.34 0.0000 2.000 28 3.000-?Sym 5.1521 240.65 0.0000 2.000 29 1.000-?Sym 5.1638 240.10 0.0438 0.000 30 1.000-?Sym 5.2155 237.72 0.0038 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=9.94D-04 Max=4.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.88D-04 Max=1.16D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-04 Max=3.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.31D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.75D-05 Max=4.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.09D-05 Max=2.55D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.69D-05 Max=8.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.22D-06 Max=7.06D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.77D-06 Max=2.38D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-06 Max=9.80D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.40D-07 Max=5.52D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.34D-07 Max=3.13D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.01D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.14D-08 Max=7.69D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=2.90D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.64D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.41D-09 Max=6.85D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.38D-09 Max=1.91D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.56D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.70D-10 Max=3.48D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.29D-10 Max=2.85D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.52D-10 Max=1.34D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.40D-11 Max=1.03D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.53D-11 Max=5.38D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.54D-11 Max=1.99D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.94D-11 Max=7.45D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.7886 693.20 0.0000 2.000 2 3.000-?Sym 3.0944 400.67 0.0000 2.000 -1479.08229507 3 1.000-?Sym 3.1992 387.55 0.2697 0.000 4 3.000-?Sym 3.3460 370.54 0.0000 2.000 5 3.000-?Sym 3.7196 333.33 0.0000 2.000 6 3.000-?Sym 3.7503 330.60 0.0000 2.000 7 3.000-?Sym 3.7855 327.52 0.0000 2.000 8 1.000-?Sym 3.8693 320.43 0.2830 0.000 9 1.000-?Sym 4.0214 308.31 0.0209 0.000 10 3.000-?Sym 4.0835 303.62 0.0000 2.000 11 3.000-?Sym 4.1978 295.35 0.0000 2.000 12 3.000-?Sym 4.3086 287.76 0.0000 2.000 13 3.000-?Sym 4.4930 275.95 0.0000 2.000 14 1.000-?Sym 4.5651 271.59 0.0047 0.000 15 1.000-?Sym 4.5760 270.95 0.0007 0.000 16 3.000-?Sym 4.6405 267.18 0.0000 2.000 17 3.000-?Sym 4.6930 264.19 0.0000 2.000 18 3.000-?Sym 4.7256 262.37 0.0000 2.000 19 3.000-?Sym 4.7616 260.38 0.0000 2.000 20 3.000-?Sym 4.7708 259.88 0.0000 2.000 21 1.000-?Sym 4.7820 259.27 0.4122 0.000 22 3.000-?Sym 4.7941 258.62 0.0000 2.000 23 1.000-?Sym 4.8475 255.77 0.0320 0.000 24 3.000-?Sym 4.8893 253.58 0.0000 2.000 25 3.000-?Sym 4.9538 250.28 0.0000 2.000 26 1.000-?Sym 4.9964 248.15 0.1227 0.000 27 3.000-?Sym 5.1252 241.91 0.0000 2.000 28 3.000-?Sym 5.1524 240.63 0.0000 2.000 29 1.000-?Sym 5.1915 238.82 0.0600 0.000 30 3.000-?Sym 5.2864 234.53 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=9.13D-04 Max=7.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.39D-04 Max=1.07D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.50D-04 Max=2.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=6.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.72D-05 Max=5.31D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=2.52D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.20D-06 Max=5.75D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.09D-06 Max=2.64D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.48D-06 Max=9.72D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.53D-07 Max=4.39D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.64D-07 Max=1.77D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.25D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.32D-08 Max=4.39D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.12D-08 Max=3.59D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-08 Max=9.28D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.05D-09 Max=4.47D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.89D-09 Max=1.59D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.22D-09 Max=9.33D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.32D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.27D-10 Max=1.30D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.06D-10 Max=9.56D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.42D-11 Max=9.49D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.81D-11 Max=4.92D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.16D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.63D-11 Max=9.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.1590 574.27 0.0000 2.000 2 3.000-?Sym 2.3698 523.18 0.0000 2.000 -1479.11296331 3 1.000-?Sym 3.1908 388.56 0.1726 0.000 4 1.000-?Sym 3.6207 342.43 0.4098 0.000 5 3.000-?Sym 3.6835 336.60 0.0000 2.000 6 3.000-?Sym 3.7185 333.42 0.0000 2.000 7 3.000-?Sym 3.7566 330.04 0.0000 2.000 8 3.000-?Sym 3.9489 313.97 0.0000 2.000 9 3.000-?Sym 4.0655 304.97 0.0000 2.000 10 1.000-?Sym 4.1191 301.00 0.0086 0.000 11 3.000-?Sym 4.1809 296.55 0.0000 2.000 12 3.000-?Sym 4.2836 289.44 0.0000 2.000 13 3.000-?Sym 4.2925 288.84 0.0000 2.000 14 1.000-?Sym 4.3747 283.41 0.0035 0.000 15 3.000-?Sym 4.4693 277.41 0.0000 2.000 16 3.000-?Sym 4.5444 272.83 0.0000 2.000 17 3.000-?Sym 4.5826 270.55 0.0000 2.000 18 1.000-?Sym 4.6146 268.68 0.0245 0.000 19 1.000-?Sym 4.6629 265.90 0.0105 0.000 20 3.000-?Sym 4.7090 263.29 0.0000 2.000 21 3.000-?Sym 4.7668 260.10 0.0000 2.000 22 3.000-?Sym 4.7847 259.13 0.0000 2.000 23 3.000-?Sym 4.8067 257.94 0.0000 2.000 24 1.000-?Sym 4.8397 256.18 0.2703 0.000 25 3.000-?Sym 5.0256 246.71 0.0000 2.000 26 1.000-?Sym 5.0716 244.47 0.0507 0.000 27 3.000-?Sym 5.1288 241.74 0.0000 2.000 28 3.000-?Sym 5.1428 241.08 0.0000 2.000 29 1.000-?Sym 5.1545 240.54 0.0083 0.000 30 1.000-?Sym 5.1589 240.33 0.0058 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.69D-04 Max=3.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.99D-04 Max=1.07D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.97D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.54D-05 Max=9.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.36D-05 Max=2.67D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.35D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.60D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.92D-06 Max=6.27D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.18D-06 Max=2.10D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.34D-07 Max=3.64D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.26D-07 Max=2.95D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-07 Max=7.64D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.59D-08 Max=5.28D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.05D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-08 Max=8.87D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.85D-09 Max=3.08D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.99D-09 Max=2.02D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.43D-09 Max=1.74D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.03D-10 Max=7.62D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.45D-10 Max=5.02D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.83D-10 Max=2.55D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.06D-10 Max=1.68D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.92D-11 Max=6.27D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.59D-11 Max=1.68D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.76D-11 Max=8.51D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2811 543.53 0.0000 2.000 2 3.000-?Sym 2.3678 523.62 0.0000 2.000 -1479.11870660 3 1.000-?Sym 3.1951 388.04 0.2094 0.000 4 1.000-?Sym 3.6798 336.93 0.3839 0.000 5 3.000-?Sym 3.7123 333.98 0.0000 2.000 6 3.000-?Sym 3.7166 333.60 0.0000 2.000 7 3.000-?Sym 3.7516 330.48 0.0000 2.000 8 3.000-?Sym 3.8713 320.27 0.0000 2.000 9 1.000-?Sym 4.0384 307.01 0.0094 0.000 10 3.000-?Sym 4.1087 301.76 0.0000 2.000 11 3.000-?Sym 4.1993 295.25 0.0000 2.000 12 3.000-?Sym 4.2676 290.52 0.0000 2.000 13 3.000-?Sym 4.3330 286.14 0.0000 2.000 14 1.000-?Sym 4.4557 278.26 0.0049 0.000 15 3.000-?Sym 4.5133 274.71 0.0000 2.000 16 3.000-?Sym 4.5895 270.15 0.0000 2.000 17 3.000-?Sym 4.6442 266.96 0.0000 2.000 18 1.000-?Sym 4.6633 265.87 0.0228 0.000 19 3.000-?Sym 4.7144 262.99 0.0000 2.000 20 1.000-?Sym 4.7159 262.90 0.0090 0.000 21 3.000-?Sym 4.7636 260.28 0.0000 2.000 22 3.000-?Sym 4.7842 259.15 0.0000 2.000 23 3.000-?Sym 4.8217 257.14 0.0000 2.000 24 1.000-?Sym 4.8690 254.64 0.3208 0.000 25 3.000-?Sym 5.0740 244.35 0.0000 2.000 26 1.000-?Sym 5.0995 243.13 0.0286 0.000 27 3.000-?Sym 5.1374 241.33 0.0000 2.000 28 3.000-?Sym 5.1521 240.65 0.0000 2.000 29 1.000-?Sym 5.1629 240.15 0.0411 0.000 30 1.000-?Sym 5.2116 237.90 0.0035 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.17D-04 Max=4.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.96D-04 Max=4.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.55D-04 Max=1.74D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.52D-05 Max=6.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.01D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.55D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.67D-06 Max=6.67D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.78D-06 Max=4.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.61D-06 Max=2.10D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-06 Max=8.45D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.51D-07 Max=3.67D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.66D-07 Max=2.22D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-07 Max=6.12D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.48D-08 Max=5.35D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.74D-08 Max=1.74D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.39D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.38D-09 Max=3.95D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.67D-09 Max=2.44D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.23D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.00D-10 Max=5.39D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.01D-10 Max=4.32D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.55D-10 Max=2.44D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.16D-11 Max=1.40D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.66D-11 Max=6.42D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.48D-11 Max=1.96D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.69D-11 Max=7.84D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2891 541.63 0.0000 2.000 2 3.000-?Sym 2.3685 523.47 0.0000 2.000 -1479.11885306 3 1.000-?Sym 3.1952 388.03 0.2122 0.000 4 1.000-?Sym 3.6840 336.55 0.3816 0.000 5 3.000-?Sym 3.7135 333.87 0.0000 2.000 6 3.000-?Sym 3.7165 333.61 0.0000 2.000 7 3.000-?Sym 3.7512 330.52 0.0000 2.000 8 3.000-?Sym 3.8631 320.95 0.0000 2.000 9 1.000-?Sym 4.0305 307.62 0.0094 0.000 10 3.000-?Sym 4.1113 301.57 0.0000 2.000 11 3.000-?Sym 4.2010 295.13 0.0000 2.000 12 3.000-?Sym 4.2662 290.62 0.0000 2.000 13 3.000-?Sym 4.3355 285.97 0.0000 2.000 14 1.000-?Sym 4.4609 277.94 0.0051 0.000 15 3.000-?Sym 4.5166 274.51 0.0000 2.000 16 3.000-?Sym 4.5924 269.98 0.0000 2.000 17 3.000-?Sym 4.6479 266.75 0.0000 2.000 18 1.000-?Sym 4.6646 265.80 0.0216 0.000 19 3.000-?Sym 4.7146 262.98 0.0000 2.000 20 1.000-?Sym 4.7217 262.59 0.0099 0.000 21 3.000-?Sym 4.7632 260.30 0.0000 2.000 22 3.000-?Sym 4.7841 259.16 0.0000 2.000 23 3.000-?Sym 4.8234 257.05 0.0000 2.000 24 1.000-?Sym 4.8709 254.54 0.3241 0.000 25 3.000-?Sym 5.0774 244.19 0.0000 2.000 26 1.000-?Sym 5.1005 243.08 0.0266 0.000 27 3.000-?Sym 5.1372 241.34 0.0000 2.000 28 3.000-?Sym 5.1521 240.65 0.0000 2.000 29 1.000-?Sym 5.1638 240.10 0.0438 0.000 30 1.000-?Sym 5.2154 237.73 0.0038 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.12D-04 Max=5.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.84D-04 Max=3.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.50D-04 Max=1.77D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.22D-05 Max=4.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.11D-05 Max=2.14D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-06 Max=8.22D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.46D-06 Max=4.91D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.69D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-06 Max=8.72D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-07 Max=3.80D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.51D-07 Max=2.20D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-07 Max=7.25D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.03D-08 Max=4.59D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.61D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.28D-08 Max=7.60D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.97D-09 Max=3.15D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.38D-09 Max=2.36D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.08D-09 Max=9.12D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.46D-10 Max=5.50D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.77D-10 Max=3.90D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.46D-10 Max=2.31D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.68D-11 Max=1.16D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.46D-11 Max=5.52D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.48D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.78D-11 Max=7.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2892 541.61 0.0000 2.000 2 3.000-?Sym 2.3685 523.47 0.0000 2.000 -1479.11885363 3 1.000-?Sym 3.1952 388.03 0.2123 0.000 4 1.000-?Sym 3.6841 336.54 0.3816 0.000 5 3.000-?Sym 3.7135 333.87 0.0000 2.000 6 3.000-?Sym 3.7165 333.61 0.0000 2.000 7 3.000-?Sym 3.7512 330.52 0.0000 2.000 8 3.000-?Sym 3.8630 320.95 0.0000 2.000 9 1.000-?Sym 4.0304 307.62 0.0094 0.000 10 3.000-?Sym 4.1113 301.57 0.0000 2.000 11 3.000-?Sym 4.2010 295.13 0.0000 2.000 12 3.000-?Sym 4.2662 290.62 0.0000 2.000 13 3.000-?Sym 4.3355 285.97 0.0000 2.000 14 1.000-?Sym 4.4609 277.93 0.0051 0.000 15 3.000-?Sym 4.5166 274.51 0.0000 2.000 16 3.000-?Sym 4.5925 269.97 0.0000 2.000 17 3.000-?Sym 4.6479 266.75 0.0000 2.000 18 1.000-?Sym 4.6647 265.79 0.0215 0.000 19 3.000-?Sym 4.7146 262.98 0.0000 2.000 20 1.000-?Sym 4.7217 262.58 0.0099 0.000 21 3.000-?Sym 4.7632 260.30 0.0000 2.000 22 3.000-?Sym 4.7841 259.16 0.0000 2.000 23 3.000-?Sym 4.8234 257.05 0.0000 2.000 24 1.000-?Sym 4.8709 254.54 0.3241 0.000 25 3.000-?Sym 5.0775 244.19 0.0000 2.000 26 1.000-?Sym 5.1005 243.08 0.0266 0.000 27 3.000-?Sym 5.1372 241.34 0.0000 2.000 28 3.000-?Sym 5.1521 240.65 0.0000 2.000 29 1.000-?Sym 5.1639 240.10 0.0438 0.000 30 1.000-?Sym 5.2155 237.72 0.0038 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.12D-04 Max=5.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.84D-04 Max=3.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.50D-04 Max=1.77D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.22D-05 Max=4.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.11D-05 Max=2.14D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.27D-06 Max=8.23D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.47D-06 Max=4.90D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.69D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-06 Max=8.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-07 Max=3.80D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.51D-07 Max=2.20D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-07 Max=7.26D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.02D-08 Max=4.58D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.61D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.28D-08 Max=7.54D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.96D-09 Max=3.13D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.38D-09 Max=2.35D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.08D-09 Max=9.09D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.45D-10 Max=5.51D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.77D-10 Max=3.89D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.46D-10 Max=2.30D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.67D-11 Max=1.15D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.45D-11 Max=5.50D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.46D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.73D-11 Max=7.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.2892 541.61 0.0000 2.000 2 3.000-?Sym 2.3685 523.47 0.0000 2.000 -1479.11885363 3 1.000-?Sym 3.1952 388.03 0.2123 0.000 4 1.000-?Sym 3.6841 336.54 0.3816 0.000 5 3.000-?Sym 3.7135 333.87 0.0000 2.000 6 3.000-?Sym 3.7165 333.61 0.0000 2.000 7 3.000-?Sym 3.7512 330.52 0.0000 2.000 8 3.000-?Sym 3.8630 320.95 0.0000 2.000 9 1.000-?Sym 4.0304 307.62 0.0094 0.000 10 3.000-?Sym 4.1113 301.57 0.0000 2.000 11 3.000-?Sym 4.2010 295.13 0.0000 2.000 12 3.000-?Sym 4.2662 290.62 0.0000 2.000 13 3.000-?Sym 4.3355 285.97 0.0000 2.000 14 1.000-?Sym 4.4609 277.93 0.0051 0.000 15 3.000-?Sym 4.5166 274.51 0.0000 2.000 16 3.000-?Sym 4.5925 269.97 0.0000 2.000 17 3.000-?Sym 4.6479 266.75 0.0000 2.000 18 1.000-?Sym 4.6647 265.79 0.0215 0.000 19 3.000-?Sym 4.7146 262.98 0.0000 2.000 20 1.000-?Sym 4.7217 262.58 0.0099 0.000 21 3.000-?Sym 4.7632 260.30 0.0000 2.000 22 3.000-?Sym 4.7841 259.16 0.0000 2.000 23 3.000-?Sym 4.8234 257.05 0.0000 2.000 24 1.000-?Sym 4.8709 254.54 0.3241 0.000 25 3.000-?Sym 5.0775 244.19 0.0000 2.000 26 1.000-?Sym 5.1005 243.08 0.0266 0.000 27 3.000-?Sym 5.1372 241.34 0.0000 2.000 28 3.000-?Sym 5.1521 240.65 0.0000 2.000 29 1.000-?Sym 5.1639 240.10 0.0438 0.000 30 1.000-?Sym 5.2155 237.72 0.0038 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.12D-04 Max=5.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.84D-04 Max=3.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.50D-04 Max=1.77D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.22D-05 Max=4.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.11D-05 Max=2.14D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.27D-06 Max=8.23D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.47D-06 Max=4.90D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.69D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-06 Max=8.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-07 Max=3.80D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.51D-07 Max=2.20D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-07 Max=7.26D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.02D-08 Max=4.58D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.61D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.28D-08 Max=7.54D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.96D-09 Max=3.13D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.38D-09 Max=2.35D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.08D-09 Max=9.10D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.45D-10 Max=5.52D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.77D-10 Max=3.89D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.46D-10 Max=2.30D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.68D-11 Max=1.16D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.45D-11 Max=5.50D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.46D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.71D-11 Max=7.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.6029 476.33 0.0000 2.000 2 3.000-?Sym 2.3196 534.51 0.0000 2.000 -1479.12870446 3 1.000-?Sym 3.4181 362.73 0.3018 0.000 4 1.000-?Sym 3.6717 337.67 0.2996 0.000 5 3.000-?Sym 3.7167 333.59 0.0000 2.000 6 3.000-?Sym 3.7344 332.00 0.0000 2.000 7 3.000-?Sym 3.7518 330.47 0.0000 2.000 8 3.000-?Sym 3.8916 318.60 0.0000 2.000 9 1.000-?Sym 4.0910 303.07 0.0094 0.000 10 3.000-?Sym 4.1414 299.37 0.0000 2.000 11 3.000-?Sym 4.1987 295.29 0.0000 2.000 12 3.000-?Sym 4.2972 288.52 0.0000 2.000 13 3.000-?Sym 4.4248 280.20 0.0000 2.000 14 1.000-?Sym 4.5191 274.36 0.0064 0.000 15 3.000-?Sym 4.5498 272.51 0.0000 2.000 16 3.000-?Sym 4.6162 268.58 0.0000 2.000 17 1.000-?Sym 4.6694 265.52 0.0154 0.000 18 3.000-?Sym 4.6766 265.11 0.0000 2.000 19 3.000-?Sym 4.7186 262.75 0.0000 2.000 20 3.000-?Sym 4.7660 260.14 0.0000 2.000 21 1.000-?Sym 4.7826 259.24 0.0208 0.000 22 3.000-?Sym 4.7877 258.97 0.0000 2.000 23 3.000-?Sym 4.8538 255.44 0.0000 2.000 24 1.000-?Sym 4.9006 253.00 0.3099 0.000 25 3.000-?Sym 5.1014 243.04 0.0000 2.000 26 3.000-?Sym 5.1398 241.22 0.0000 2.000 27 3.000-?Sym 5.1492 240.78 0.0000 2.000 28 1.000-?Sym 5.1673 239.94 0.0198 0.000 29 1.000-?Sym 5.2484 236.23 0.0152 0.000 30 3.000-?Sym 5.2526 236.04 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.25D-04 Max=6.89D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.11D-04 Max=3.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.29D-05 Max=6.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.84D-05 Max=3.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.15D-05 Max=2.13D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.43D-06 Max=6.56D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.87D-06 Max=4.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.16D-06 Max=1.26D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-06 Max=8.37D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.42D-07 Max=2.54D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.24D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.15D-07 Max=6.03D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.01D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-08 Max=7.39D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.74D-09 Max=3.77D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.09D-09 Max=1.47D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.01D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.89D-10 Max=6.20D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.03D-10 Max=4.27D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.72D-10 Max=2.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.67D-11 Max=1.16D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.17D-11 Max=3.36D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.30D-11 Max=1.47D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.97D-11 Max=6.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.3422 370.96 0.0000 2.000 2 3.000-?Sym 2.1754 569.95 0.0000 2.000 -1479.11890659 3 1.000-?Sym 3.4831 355.96 0.5577 0.000 4 3.000-?Sym 3.7173 333.53 0.0000 2.000 5 3.000-?Sym 3.7501 330.61 0.0000 2.000 6 3.000-?Sym 3.9737 312.01 0.0000 2.000 7 3.000-?Sym 4.0141 308.87 0.0000 2.000 8 3.000-?Sym 4.1359 299.78 0.0000 2.000 9 3.000-?Sym 4.3312 286.26 0.0000 2.000 10 1.000-?Sym 4.3895 282.45 0.0097 0.000 11 3.000-?Sym 4.5087 274.99 0.0000 2.000 12 1.000-?Sym 4.5983 269.63 0.0320 0.000 13 3.000-?Sym 4.6621 265.94 0.0000 2.000 14 1.000-?Sym 4.6888 264.43 0.0146 0.000 15 3.000-?Sym 4.7042 263.56 0.0000 2.000 16 3.000-?Sym 4.7397 261.59 0.0000 2.000 17 1.000-?Sym 4.7636 260.27 0.0024 0.000 18 3.000-?Sym 4.7701 259.92 0.0000 2.000 19 3.000-?Sym 4.7921 258.73 0.0000 2.000 20 3.000-?Sym 4.8871 253.70 0.0000 2.000 21 1.000-?Sym 4.9281 251.58 0.1740 0.000 22 3.000-?Sym 4.9669 249.62 0.0000 2.000 23 3.000-?Sym 5.0400 246.00 0.0000 2.000 24 1.000-?Sym 5.0640 244.84 0.1267 0.000 25 1.000-?Sym 5.0971 243.24 0.2600 0.000 26 3.000-?Sym 5.1336 241.52 0.0000 2.000 27 3.000-?Sym 5.2087 238.03 0.0000 2.000 28 3.000-?Sym 5.2245 237.31 0.0000 2.000 29 1.000-?Sym 5.3301 232.61 0.0718 0.000 30 1.000-?Sym 5.3900 230.03 0.0105 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.11D-04 Max=2.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.85D-04 Max=7.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=2.31D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.18D-05 Max=1.18D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.64D-05 Max=2.09D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.89D-05 Max=1.77D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.39D-06 Max=5.10D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.27D-06 Max=3.18D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-06 Max=1.06D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-06 Max=8.20D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.31D-07 Max=3.32D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.24D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-07 Max=8.72D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.67D-08 Max=3.48D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.86D-08 Max=1.80D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-08 Max=6.18D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.03D-09 Max=2.06D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.19D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.55D-10 Max=7.46D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.87D-10 Max=3.28D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.48D-10 Max=2.61D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.24D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.58D-11 Max=1.33D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.98D-11 Max=5.85D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.22D-11 Max=1.59D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.03D-11 Max=5.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.2150 385.64 0.0000 2.000 2 3.000-?Sym 2.2417 553.07 0.0000 2.000 -1479.13565804 3 1.000-?Sym 3.5458 349.67 0.5703 0.000 4 3.000-?Sym 3.6513 339.56 0.0000 2.000 5 3.000-?Sym 3.7163 333.62 0.0000 2.000 6 3.000-?Sym 3.7509 330.55 0.0000 2.000 7 3.000-?Sym 3.8653 320.76 0.0000 2.000 8 1.000-?Sym 3.9688 312.40 0.0551 0.000 9 3.000-?Sym 4.1435 299.23 0.0000 2.000 10 1.000-?Sym 4.1614 297.94 0.0147 0.000 11 3.000-?Sym 4.2663 290.61 0.0000 2.000 12 3.000-?Sym 4.3944 282.14 0.0000 2.000 13 3.000-?Sym 4.5740 271.06 0.0000 2.000 14 1.000-?Sym 4.6461 266.86 0.0058 0.000 15 3.000-?Sym 4.6691 265.54 0.0000 2.000 16 1.000-?Sym 4.6801 264.92 0.0066 0.000 17 3.000-?Sym 4.7038 263.59 0.0000 2.000 18 3.000-?Sym 4.7333 261.94 0.0000 2.000 19 3.000-?Sym 4.7624 260.34 0.0000 2.000 20 3.000-?Sym 4.7797 259.40 0.0000 2.000 21 3.000-?Sym 4.8315 256.61 0.0000 2.000 22 1.000-?Sym 4.9300 251.49 0.0735 0.000 23 3.000-?Sym 4.9554 250.20 0.0000 2.000 24 1.000-?Sym 4.9950 248.22 0.2649 0.000 25 3.000-?Sym 5.0523 245.40 0.0000 2.000 26 3.000-?Sym 5.1247 241.93 0.0000 2.000 27 3.000-?Sym 5.1746 239.60 0.0000 2.000 28 1.000-?Sym 5.2069 238.11 0.0975 0.000 29 1.000-?Sym 5.3372 232.30 0.1415 0.000 30 3.000-?Sym 5.3452 231.95 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.61D-04 Max=5.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.37D-04 Max=6.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.74D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.11D-05 Max=5.32D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.91D-05 Max=2.47D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.84D-06 Max=4.22D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.88D-06 Max=2.11D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.27D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.94D-07 Max=4.47D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.53D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.23D-07 Max=7.68D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.73D-08 Max=4.79D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.52D-08 Max=2.32D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-08 Max=7.38D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.94D-09 Max=3.15D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.24D-09 Max=1.82D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=9.80D-10 Max=6.97D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.95D-10 Max=3.15D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.73D-10 Max=1.14D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=6.76D-11 Max=6.09D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.03D-11 Max=5.22D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.63D-11 Max=3.29D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.98D-11 Max=1.76D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.91D-11 Max=5.09D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 3.3534 369.73 0.3919 0.000 2 3.000-?Sym 2.0201 613.76 0.0000 2.000 -1479.06956263 3 3.000-?Sym 3.3973 364.95 0.0000 2.000 4 3.000-?Sym 3.5661 347.68 0.0000 2.000 5 3.000-?Sym 3.7164 333.62 0.0000 2.000 6 3.000-?Sym 3.7461 330.97 0.0000 2.000 7 3.000-?Sym 3.8053 325.82 0.0000 2.000 8 3.000-?Sym 4.0737 304.35 0.0000 2.000 9 1.000-?Sym 4.1970 295.41 0.0219 0.000 10 3.000-?Sym 4.2029 294.99 0.0000 2.000 11 1.000-?Sym 4.3423 285.52 0.1673 0.000 12 3.000-?Sym 4.4956 275.79 0.0000 2.000 13 1.000-?Sym 4.6027 269.37 0.0010 0.000 14 3.000-?Sym 4.6433 267.02 0.0000 2.000 15 3.000-?Sym 4.6927 264.21 0.0000 2.000 16 1.000-?Sym 4.7050 263.51 0.1309 0.000 17 3.000-?Sym 4.7346 261.87 0.0000 2.000 18 3.000-?Sym 4.7603 260.46 0.0000 2.000 19 3.000-?Sym 4.7752 259.64 0.0000 2.000 20 1.000-?Sym 4.8633 254.94 0.2362 0.000 21 3.000-?Sym 4.9275 251.62 0.0000 2.000 22 3.000-?Sym 5.0157 247.19 0.0000 2.000 23 3.000-?Sym 5.0451 245.75 0.0000 2.000 24 1.000-?Sym 5.0586 245.10 0.0379 0.000 25 1.000-?Sym 5.0881 243.67 0.0043 0.000 26 3.000-?Sym 5.1008 243.07 0.0000 2.000 27 3.000-?Sym 5.1282 241.77 0.0000 2.000 28 3.000-?Sym 5.2084 238.05 0.0000 2.000 29 1.000-?Sym 5.2818 234.74 0.2333 0.000 30 1.000-?Sym 5.3805 230.43 0.0122 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.69D-04 Max=5.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.99D-04 Max=8.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.48D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.76D-05 Max=8.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.32D-05 Max=3.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.54D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=6.53D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.50D-06 Max=8.73D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.25D-06 Max=1.81D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-06 Max=2.16D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.33D-07 Max=5.11D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.74D-07 Max=3.75D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.95D-07 Max=9.31D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.33D-08 Max=4.94D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.19D-08 Max=2.58D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.39D-08 Max=8.04D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.70D-09 Max=3.06D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.50D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.12D-09 Max=9.79D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.14D-10 Max=5.48D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.85D-10 Max=4.42D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.62D-10 Max=2.60D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.36D-11 Max=1.24D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.16D-11 Max=4.28D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.06D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.74D-11 Max=3.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.2701 379.15 0.0000 2.000 2 3.000-?Sym 1.8865 657.21 0.0000 2.000 -1479.13232514 3 1.000-?Sym 3.2966 376.10 0.3610 0.000 4 3.000-?Sym 3.3598 369.02 0.0000 2.000 5 3.000-?Sym 3.7220 333.11 0.0000 2.000 6 3.000-?Sym 3.7571 330.00 0.0000 2.000 7 3.000-?Sym 3.7950 326.71 0.0000 2.000 8 1.000-?Sym 4.0166 308.68 0.2388 0.000 9 3.000-?Sym 4.0519 305.99 0.0000 2.000 10 1.000-?Sym 4.1323 300.04 0.0239 0.000 11 3.000-?Sym 4.2501 291.72 0.0000 2.000 12 3.000-?Sym 4.4142 280.88 0.0000 2.000 13 1.000-?Sym 4.5452 272.78 0.0024 0.000 14 3.000-?Sym 4.5466 272.70 0.0000 2.000 15 1.000-?Sym 4.6635 265.86 0.1035 0.000 16 3.000-?Sym 4.6990 263.85 0.0000 2.000 17 3.000-?Sym 4.7182 262.78 0.0000 2.000 18 3.000-?Sym 4.7387 261.64 0.0000 2.000 19 1.000-?Sym 4.7769 259.55 0.3975 0.000 20 3.000-?Sym 4.7798 259.39 0.0000 2.000 21 3.000-?Sym 4.7895 258.86 0.0000 2.000 22 3.000-?Sym 4.8612 255.05 0.0000 2.000 23 3.000-?Sym 4.9290 251.54 0.0000 2.000 24 1.000-?Sym 4.9525 250.35 0.0046 0.000 25 3.000-?Sym 4.9697 249.48 0.0000 2.000 26 1.000-?Sym 5.0408 245.96 0.1572 0.000 27 3.000-?Sym 5.1459 240.94 0.0000 2.000 28 3.000-?Sym 5.1623 240.17 0.0000 2.000 29 1.000-?Sym 5.2247 237.31 0.0860 0.000 30 1.000-?Sym 5.3691 230.92 0.0051 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.95D-04 Max=5.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.26D-04 Max=9.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=2.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.73D-05 Max=8.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.22D-05 Max=3.63D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=8.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.49D-06 Max=5.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-06 Max=1.26D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-07 Max=3.53D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.15D-07 Max=3.57D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.68D-07 Max=8.15D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.42D-08 Max=7.49D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.44D-08 Max=2.73D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.49D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.89D-09 Max=4.78D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.01D-09 Max=1.55D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.32D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.78D-10 Max=4.57D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.74D-10 Max=2.43D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.32D-10 Max=1.26D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=7.86D-11 Max=1.37D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.20D-11 Max=6.00D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.30D-11 Max=2.11D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.98D-11 Max=6.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.2277 384.13 0.0000 2.000 2 3.000-?Sym 2.1291 582.34 0.0000 2.000 -1479.13867125 3 1.000-?Sym 3.4804 356.24 0.4787 0.000 4 3.000-?Sym 3.5626 348.01 0.0000 2.000 5 3.000-?Sym 3.7207 333.22 0.0000 2.000 6 3.000-?Sym 3.7536 330.30 0.0000 2.000 7 3.000-?Sym 3.8388 322.98 0.0000 2.000 8 1.000-?Sym 3.9569 313.34 0.1429 0.000 9 3.000-?Sym 4.1086 301.77 0.0000 2.000 10 1.000-?Sym 4.1552 298.38 0.0183 0.000 11 3.000-?Sym 4.2567 291.27 0.0000 2.000 12 3.000-?Sym 4.4070 281.33 0.0000 2.000 13 3.000-?Sym 4.5605 271.86 0.0000 2.000 14 1.000-?Sym 4.6089 269.01 0.0032 0.000 15 3.000-?Sym 4.6815 264.84 0.0000 2.000 16 1.000-?Sym 4.6888 264.42 0.0109 0.000 17 3.000-?Sym 4.7100 263.24 0.0000 2.000 18 3.000-?Sym 4.7364 261.77 0.0000 2.000 19 3.000-?Sym 4.7700 259.93 0.0000 2.000 20 3.000-?Sym 4.7845 259.14 0.0000 2.000 21 3.000-?Sym 4.8479 255.75 0.0000 2.000 22 1.000-?Sym 4.9422 250.87 0.0974 0.000 23 3.000-?Sym 4.9594 250.00 0.0000 2.000 24 3.000-?Sym 4.9744 249.24 0.0000 2.000 25 1.000-?Sym 4.9958 248.18 0.2939 0.000 26 1.000-?Sym 5.1012 243.05 0.2289 0.000 27 3.000-?Sym 5.1349 241.45 0.0000 2.000 28 3.000-?Sym 5.1718 239.73 0.0000 2.000 29 1.000-?Sym 5.2640 235.53 0.1022 0.000 30 1.000-?Sym 5.3662 231.05 0.0066 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.69D-04 Max=6.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.72D-04 Max=7.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.88D-04 Max=2.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.23D-05 Max=6.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.31D-05 Max=4.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.29D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.14D-05 Max=9.21D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.03D-06 Max=5.06D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.85D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.30D-06 Max=1.06D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.81D-07 Max=4.12D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.49D-07 Max=1.68D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.87D-08 Max=3.33D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.65D-08 Max=2.08D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.12D-08 Max=6.76D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.13D-09 Max=3.73D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.22D-09 Max=1.76D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.03D-09 Max=9.63D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.63D-10 Max=4.47D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.54D-10 Max=4.60D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.31D-10 Max=1.90D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.19D-11 Max=1.12D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.93D-11 Max=5.89D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.12D-11 Max=2.35D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.01D-11 Max=8.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.1771 390.24 0.0000 2.000 2 3.000-?Sym 2.0544 603.50 0.0000 2.000 -1479.14025658 3 1.000-?Sym 3.4047 364.16 0.3867 0.000 4 3.000-?Sym 3.5276 351.47 0.0000 2.000 5 3.000-?Sym 3.7227 333.05 0.0000 2.000 6 3.000-?Sym 3.7496 330.66 0.0000 2.000 7 3.000-?Sym 3.7510 330.54 0.0000 2.000 8 1.000-?Sym 3.8498 322.05 0.2090 0.000 9 3.000-?Sym 4.1041 302.10 0.0000 2.000 10 1.000-?Sym 4.1453 299.10 0.0299 0.000 11 3.000-?Sym 4.2586 291.14 0.0000 2.000 12 3.000-?Sym 4.4173 280.68 0.0000 2.000 13 3.000-?Sym 4.5114 274.82 0.0000 2.000 14 1.000-?Sym 4.5785 270.80 0.0018 0.000 15 3.000-?Sym 4.6426 267.06 0.0000 2.000 16 1.000-?Sym 4.6941 264.13 0.0214 0.000 17 3.000-?Sym 4.7023 263.67 0.0000 2.000 18 3.000-?Sym 4.7276 262.26 0.0000 2.000 19 3.000-?Sym 4.7448 261.30 0.0000 2.000 20 3.000-?Sym 4.7751 259.64 0.0000 2.000 21 3.000-?Sym 4.8068 257.94 0.0000 2.000 22 1.000-?Sym 4.9288 251.55 0.0813 0.000 23 3.000-?Sym 4.9406 250.95 0.0000 2.000 24 3.000-?Sym 4.9698 249.48 0.0000 2.000 25 1.000-?Sym 4.9799 248.97 0.4167 0.000 26 1.000-?Sym 5.0587 245.09 0.1532 0.000 27 3.000-?Sym 5.1310 241.64 0.0000 2.000 28 3.000-?Sym 5.1712 239.76 0.0000 2.000 29 1.000-?Sym 5.2013 238.37 0.0739 0.000 30 1.000-?Sym 5.3491 231.79 0.0066 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.72D-04 Max=6.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.83D-04 Max=8.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.89D-04 Max=2.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.59D-05 Max=6.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.55D-05 Max=4.69D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.38D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.26D-06 Max=5.78D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-06 Max=1.58D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-06 Max=9.40D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.03D-07 Max=3.43D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.63D-07 Max=2.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-07 Max=8.33D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.10D-08 Max=5.61D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.76D-08 Max=2.01D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.62D-09 Max=4.84D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.47D-09 Max=2.10D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.10D-09 Max=9.64D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.86D-10 Max=4.69D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.48D-10 Max=2.47D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.30D-10 Max=1.89D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.44D-11 Max=1.51D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.19D-11 Max=4.73D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.21D-11 Max=1.49D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.92D-11 Max=3.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.8245 438.95 0.0000 2.000 2 3.000-?Sym 1.9132 648.04 0.0000 2.000 -1479.13522234 3 1.000-?Sym 3.2140 385.76 0.1356 0.000 4 1.000-?Sym 3.5311 351.12 0.3961 0.000 5 3.000-?Sym 3.5540 348.86 0.0000 2.000 6 3.000-?Sym 3.6710 337.74 0.0000 2.000 7 3.000-?Sym 3.7163 333.62 0.0000 2.000 8 3.000-?Sym 3.7482 330.78 0.0000 2.000 9 1.000-?Sym 4.0460 306.43 0.0576 0.000 10 3.000-?Sym 4.0866 303.39 0.0000 2.000 11 3.000-?Sym 4.1580 298.18 0.0000 2.000 12 3.000-?Sym 4.2510 291.66 0.0000 2.000 13 3.000-?Sym 4.3760 283.33 0.0000 2.000 14 3.000-?Sym 4.5254 273.97 0.0000 2.000 15 1.000-?Sym 4.5310 273.63 0.0016 0.000 16 1.000-?Sym 4.6170 268.54 0.0231 0.000 17 3.000-?Sym 4.6708 265.44 0.0000 2.000 18 3.000-?Sym 4.6997 263.81 0.0000 2.000 19 3.000-?Sym 4.7242 262.44 0.0000 2.000 20 3.000-?Sym 4.7526 260.88 0.0000 2.000 21 3.000-?Sym 4.7679 260.04 0.0000 2.000 22 1.000-?Sym 4.8251 256.95 0.0184 0.000 23 3.000-?Sym 4.8693 254.62 0.0000 2.000 24 1.000-?Sym 4.9157 252.22 0.4735 0.000 25 3.000-?Sym 4.9936 248.29 0.0000 2.000 26 1.000-?Sym 5.0800 244.06 0.0458 0.000 27 3.000-?Sym 5.0955 243.32 0.0000 2.000 28 1.000-?Sym 5.1336 241.52 0.1304 0.000 29 3.000-?Sym 5.1546 240.53 0.0000 2.000 30 1.000-?Sym 5.2484 236.23 0.0289 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.82D-04 Max=8.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.80D-04 Max=7.49D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.70D-04 Max=2.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.33D-05 Max=7.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.81D-05 Max=4.36D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.43D-05 Max=2.40D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.70D-06 Max=7.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.32D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.98D-07 Max=5.55D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.78D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-07 Max=8.39D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.44D-08 Max=3.45D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.58D-08 Max=1.96D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.18D-08 Max=8.54D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.65D-09 Max=6.04D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.57D-09 Max=2.22D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.12D-09 Max=1.38D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.89D-10 Max=5.82D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.73D-10 Max=4.67D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.51D-10 Max=2.60D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=8.17D-11 Max=9.67D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.93D-11 Max=3.34D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.20D-11 Max=1.09D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.26D-11 Max=5.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.1376 395.16 0.0000 2.000 2 3.000-?Sym 2.0699 599.00 0.0000 2.000 -1479.14149454 3 1.000-?Sym 3.3719 367.70 0.3938 0.000 4 3.000-?Sym 3.5440 349.84 0.0000 2.000 5 3.000-?Sym 3.7211 333.19 0.0000 2.000 6 3.000-?Sym 3.7513 330.51 0.0000 2.000 7 3.000-?Sym 3.7566 330.04 0.0000 2.000 8 1.000-?Sym 3.7774 328.23 0.1901 0.000 9 3.000-?Sym 4.1211 300.85 0.0000 2.000 10 1.000-?Sym 4.2072 294.70 0.0322 0.000 11 3.000-?Sym 4.2316 292.99 0.0000 2.000 12 3.000-?Sym 4.3750 283.39 0.0000 2.000 13 3.000-?Sym 4.5153 274.59 0.0000 2.000 14 1.000-?Sym 4.5857 270.37 0.0025 0.000 15 3.000-?Sym 4.6188 268.43 0.0000 2.000 16 1.000-?Sym 4.6920 264.25 0.0293 0.000 17 3.000-?Sym 4.6956 264.04 0.0000 2.000 18 3.000-?Sym 4.7233 262.50 0.0000 2.000 19 3.000-?Sym 4.7378 261.69 0.0000 2.000 20 3.000-?Sym 4.7716 259.84 0.0000 2.000 21 3.000-?Sym 4.7997 258.32 0.0000 2.000 22 1.000-?Sym 4.9214 251.93 0.0563 0.000 23 3.000-?Sym 4.9440 250.78 0.0000 2.000 24 3.000-?Sym 4.9686 249.53 0.0000 2.000 25 1.000-?Sym 4.9783 249.05 0.3644 0.000 26 1.000-?Sym 5.0947 243.36 0.1671 0.000 27 3.000-?Sym 5.1189 242.21 0.0000 2.000 28 3.000-?Sym 5.1657 240.01 0.0000 2.000 29 1.000-?Sym 5.1900 238.89 0.1037 0.000 30 1.000-?Sym 5.3271 232.74 0.0055 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.70D-04 Max=5.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.69D-04 Max=7.87D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.85D-04 Max=2.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.99D-05 Max=6.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.07D-05 Max=4.26D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.27D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.22D-06 Max=5.49D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.95D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.34D-06 Max=8.84D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.24D-07 Max=3.23D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.60D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.31D-07 Max=8.50D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.88D-08 Max=4.13D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.70D-08 Max=2.02D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.20D-08 Max=9.35D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.39D-09 Max=3.79D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.39D-09 Max=2.01D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.03D-09 Max=9.58D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.58D-10 Max=4.48D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.21D-10 Max=2.11D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.10D-10 Max=1.58D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.49D-11 Max=8.55D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.44D-11 Max=5.18D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.23D-11 Max=2.33D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.11D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.1703 391.08 0.0000 2.000 2 3.000-?Sym 1.9640 631.29 0.0000 2.000 -1479.14298777 3 1.000-?Sym 3.3136 374.16 0.3583 0.000 4 3.000-?Sym 3.5022 354.02 0.0000 2.000 5 3.000-?Sym 3.7191 333.37 0.0000 2.000 6 3.000-?Sym 3.7288 332.50 0.0000 2.000 7 3.000-?Sym 3.7525 330.41 0.0000 2.000 8 1.000-?Sym 3.8171 324.81 0.2227 0.000 9 3.000-?Sym 4.0671 304.85 0.0000 2.000 10 1.000-?Sym 4.1357 299.79 0.0317 0.000 11 3.000-?Sym 4.1890 295.98 0.0000 2.000 12 3.000-?Sym 4.3541 284.75 0.0000 2.000 13 3.000-?Sym 4.5218 274.19 0.0000 2.000 14 1.000-?Sym 4.5301 273.69 0.0020 0.000 15 3.000-?Sym 4.6370 267.38 0.0000 2.000 16 1.000-?Sym 4.6621 265.94 0.0497 0.000 17 3.000-?Sym 4.7005 263.77 0.0000 2.000 18 3.000-?Sym 4.7284 262.21 0.0000 2.000 19 3.000-?Sym 4.7463 261.22 0.0000 2.000 20 3.000-?Sym 4.7735 259.74 0.0000 2.000 21 3.000-?Sym 4.8034 258.12 0.0000 2.000 22 1.000-?Sym 4.9092 252.55 0.1003 0.000 23 3.000-?Sym 4.9227 251.86 0.0000 2.000 24 3.000-?Sym 4.9337 251.30 0.0000 2.000 25 1.000-?Sym 4.9360 251.18 0.3512 0.000 26 1.000-?Sym 5.0344 246.28 0.2051 0.000 27 3.000-?Sym 5.1212 242.10 0.0000 2.000 28 3.000-?Sym 5.1474 240.87 0.0000 2.000 29 1.000-?Sym 5.1668 239.96 0.0347 0.000 30 1.000-?Sym 5.3227 232.94 0.0033 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.79D-04 Max=6.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.96D-04 Max=8.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.91D-04 Max=2.46D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.73D-05 Max=6.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.65D-05 Max=4.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.38D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.17D-06 Max=5.92D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.97D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.75D-07 Max=4.19D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.99D-07 Max=2.91D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-07 Max=9.70D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.89D-08 Max=6.49D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.13D-08 Max=2.62D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.40D-08 Max=1.22D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.41D-09 Max=4.92D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.88D-09 Max=2.23D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.24D-09 Max=9.91D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.66D-10 Max=5.11D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.88D-10 Max=3.04D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.59D-10 Max=2.34D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.03D-10 Max=1.77D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=4.79D-11 Max=4.55D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.49D-11 Max=1.70D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.12D-11 Max=4.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 3.0442 407.27 0.2532 0.000 2 3.000-?Sym 1.7562 705.98 0.0000 2.000 -1479.14324719 3 3.000-?Sym 3.1698 391.14 0.0000 2.000 4 3.000-?Sym 3.4092 363.67 0.0000 2.000 5 3.000-?Sym 3.6242 342.10 0.0000 2.000 6 3.000-?Sym 3.7220 333.11 0.0000 2.000 7 3.000-?Sym 3.7532 330.34 0.0000 2.000 8 1.000-?Sym 3.7957 326.64 0.2686 0.000 9 3.000-?Sym 4.0350 307.27 0.0000 2.000 10 1.000-?Sym 4.1243 300.62 0.0546 0.000 11 3.000-?Sym 4.1815 296.51 0.0000 2.000 12 3.000-?Sym 4.2964 288.57 0.0000 2.000 13 1.000-?Sym 4.4797 276.77 0.0051 0.000 14 3.000-?Sym 4.4995 275.55 0.0000 2.000 15 3.000-?Sym 4.6381 267.32 0.0000 2.000 16 1.000-?Sym 4.6700 265.49 0.1212 0.000 17 3.000-?Sym 4.7013 263.72 0.0000 2.000 18 3.000-?Sym 4.7360 261.79 0.0000 2.000 19 3.000-?Sym 4.7493 261.06 0.0000 2.000 20 3.000-?Sym 4.7755 259.62 0.0000 2.000 21 3.000-?Sym 4.7859 259.06 0.0000 2.000 22 1.000-?Sym 4.8090 257.82 0.3845 0.000 23 3.000-?Sym 4.8865 253.73 0.0000 2.000 24 1.000-?Sym 4.9163 252.19 0.0020 0.000 25 3.000-?Sym 4.9307 251.45 0.0000 2.000 26 1.000-?Sym 5.0128 247.34 0.1889 0.000 27 3.000-?Sym 5.1228 242.02 0.0000 2.000 28 3.000-?Sym 5.1383 241.30 0.0000 2.000 29 1.000-?Sym 5.1418 241.13 0.0613 0.000 30 1.000-?Sym 5.3140 233.31 0.0053 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.98D-04 Max=6.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.12D-04 Max=8.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=2.40D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.16D-05 Max=7.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.82D-05 Max=4.54D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.52D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.53D-06 Max=7.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.26D-06 Max=1.68D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.51D-07 Max=5.67D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.40D-07 Max=3.72D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.71D-07 Max=1.27D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.80D-08 Max=7.86D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.84D-08 Max=3.59D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.69D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.82D-09 Max=4.61D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.39D-09 Max=2.91D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.35D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.89D-10 Max=3.91D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.68D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.16D-10 Max=7.89D-09 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=6.69D-11 Max=6.83D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=3.40D-11 Max=4.50D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.62D-11 Max=2.89D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.91D-11 Max=1.33D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.65D-11 Max=7.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 3.1135 398.21 0.2700 0.000 2 3.000-?Sym 1.8041 687.24 0.0000 2.000 -1479.14314361 3 3.000-?Sym 3.1728 390.77 0.0000 2.000 4 3.000-?Sym 3.3884 365.90 0.0000 2.000 5 3.000-?Sym 3.5646 347.82 0.0000 2.000 6 3.000-?Sym 3.7204 333.26 0.0000 2.000 7 3.000-?Sym 3.7496 330.66 0.0000 2.000 8 1.000-?Sym 3.7998 326.29 0.2599 0.000 9 3.000-?Sym 4.0563 305.66 0.0000 2.000 10 1.000-?Sym 4.0783 304.01 0.0532 0.000 11 3.000-?Sym 4.1740 297.04 0.0000 2.000 12 3.000-?Sym 4.3343 286.05 0.0000 2.000 13 1.000-?Sym 4.4792 276.80 0.0050 0.000 14 3.000-?Sym 4.4879 276.26 0.0000 2.000 15 3.000-?Sym 4.5948 269.84 0.0000 2.000 16 1.000-?Sym 4.6430 267.04 0.0648 0.000 17 3.000-?Sym 4.6930 264.19 0.0000 2.000 18 3.000-?Sym 4.7229 262.52 0.0000 2.000 19 3.000-?Sym 4.7392 261.62 0.0000 2.000 20 3.000-?Sym 4.7665 260.11 0.0000 2.000 21 3.000-?Sym 4.7728 259.77 0.0000 2.000 22 1.000-?Sym 4.8211 257.17 0.4157 0.000 23 3.000-?Sym 4.8709 254.54 0.0000 2.000 24 1.000-?Sym 4.8933 253.38 0.0016 0.000 25 3.000-?Sym 4.9174 252.13 0.0000 2.000 26 1.000-?Sym 4.9805 248.94 0.1988 0.000 27 3.000-?Sym 5.1043 242.90 0.0000 2.000 28 1.000-?Sym 5.1125 242.51 0.0308 0.000 29 3.000-?Sym 5.1446 241.00 0.0000 2.000 30 1.000-?Sym 5.2868 234.52 0.0069 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.91D-04 Max=6.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.13D-04 Max=8.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=2.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.13D-05 Max=6.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.95D-05 Max=4.63D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.62D-06 Max=6.81D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.27D-06 Max=1.75D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.60D-06 Max=1.38D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.61D-07 Max=5.08D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.40D-07 Max=3.64D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.68D-07 Max=1.04D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.74D-08 Max=7.94D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.67D-08 Max=3.32D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.61D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.73D-09 Max=5.97D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.42D-09 Max=2.74D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.41D-09 Max=1.39D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.83D-10 Max=8.07D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.96D-10 Max=6.91D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.18D-10 Max=3.21D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.27D-10 Max=1.27D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.74D-11 Max=3.53D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.81D-11 Max=2.04D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.92D-11 Max=5.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.1585 392.54 0.0000 2.000 2 3.000-?Sym 1.8579 667.33 0.0000 2.000 -1479.14455509 3 1.000-?Sym 3.1642 391.84 0.2770 0.000 4 3.000-?Sym 3.4660 357.72 0.0000 2.000 5 3.000-?Sym 3.6056 343.87 0.0000 2.000 6 3.000-?Sym 3.7200 333.29 0.0000 2.000 7 3.000-?Sym 3.7526 330.39 0.0000 2.000 8 1.000-?Sym 3.7812 327.90 0.2520 0.000 9 3.000-?Sym 4.0540 305.83 0.0000 2.000 10 1.000-?Sym 4.0854 303.48 0.0529 0.000 11 3.000-?Sym 4.1959 295.49 0.0000 2.000 12 3.000-?Sym 4.3441 285.41 0.0000 2.000 13 1.000-?Sym 4.4879 276.27 0.0040 0.000 14 3.000-?Sym 4.5133 274.71 0.0000 2.000 15 3.000-?Sym 4.6145 268.68 0.0000 2.000 16 1.000-?Sym 4.6556 266.31 0.0535 0.000 17 3.000-?Sym 4.6951 264.07 0.0000 2.000 18 3.000-?Sym 4.7300 262.12 0.0000 2.000 19 3.000-?Sym 4.7467 261.20 0.0000 2.000 20 3.000-?Sym 4.7733 259.74 0.0000 2.000 21 3.000-?Sym 4.7838 259.18 0.0000 2.000 22 1.000-?Sym 4.8876 253.67 0.2475 0.000 23 3.000-?Sym 4.9018 252.94 0.0000 2.000 24 1.000-?Sym 4.9038 252.83 0.2242 0.000 25 3.000-?Sym 4.9114 252.44 0.0000 2.000 26 1.000-?Sym 5.0107 247.44 0.1947 0.000 27 3.000-?Sym 5.1184 242.23 0.0000 2.000 28 3.000-?Sym 5.1391 241.26 0.0000 2.000 29 1.000-?Sym 5.1428 241.08 0.0287 0.000 30 1.000-?Sym 5.3042 233.75 0.0059 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.85D-04 Max=6.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.01D-04 Max=8.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.94D-04 Max=2.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.96D-05 Max=6.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.82D-05 Max=4.83D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.47D-05 Max=1.69D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.48D-06 Max=6.65D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-06 Max=1.33D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.19D-07 Max=4.87D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.24D-07 Max=3.41D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.38D-08 Max=7.51D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.46D-08 Max=3.09D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.53D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.18D-09 Max=4.98D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.14D-09 Max=2.42D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.30D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.84D-10 Max=4.54D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.94D-10 Max=3.59D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.64D-10 Max=2.56D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.08D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.19D-11 Max=3.97D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.66D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.84D-11 Max=5.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.1589 392.49 0.0000 2.000 2 3.000-?Sym 1.8728 662.01 0.0000 2.000 -1479.14341358 3 1.000-?Sym 3.2029 387.11 0.2815 0.000 4 3.000-?Sym 3.4931 354.94 0.0000 2.000 5 3.000-?Sym 3.6175 342.73 0.0000 2.000 6 3.000-?Sym 3.7235 332.98 0.0000 2.000 7 3.000-?Sym 3.7524 330.42 0.0000 2.000 8 1.000-?Sym 3.7597 329.78 0.2411 0.000 9 3.000-?Sym 4.0133 308.93 0.0000 2.000 10 1.000-?Sym 4.0638 305.09 0.0542 0.000 11 3.000-?Sym 4.1830 296.40 0.0000 2.000 12 3.000-?Sym 4.3141 287.39 0.0000 2.000 13 1.000-?Sym 4.4430 279.06 0.0031 0.000 14 3.000-?Sym 4.5118 274.80 0.0000 2.000 15 3.000-?Sym 4.5749 271.01 0.0000 2.000 16 1.000-?Sym 4.6314 267.70 0.0612 0.000 17 3.000-?Sym 4.6971 263.96 0.0000 2.000 18 3.000-?Sym 4.7291 262.17 0.0000 2.000 19 3.000-?Sym 4.7399 261.57 0.0000 2.000 20 3.000-?Sym 4.7705 259.90 0.0000 2.000 21 3.000-?Sym 4.7773 259.53 0.0000 2.000 22 1.000-?Sym 4.8763 254.26 0.0176 0.000 23 3.000-?Sym 4.8880 253.65 0.0000 2.000 24 3.000-?Sym 4.9003 253.02 0.0000 2.000 25 1.000-?Sym 4.9097 252.53 0.4702 0.000 26 1.000-?Sym 4.9930 248.32 0.1964 0.000 27 3.000-?Sym 5.1147 242.41 0.0000 2.000 28 1.000-?Sym 5.1298 241.69 0.0148 0.000 29 3.000-?Sym 5.1301 241.68 0.0000 2.000 30 1.000-?Sym 5.2832 234.68 0.0068 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.78D-04 Max=6.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.04D-04 Max=8.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.92D-04 Max=2.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.11D-05 Max=7.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.05D-05 Max=5.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.42D-05 Max=1.63D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.80D-06 Max=5.96D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.85D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.95D-07 Max=4.57D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.31D-07 Max=3.64D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-07 Max=8.72D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.49D-08 Max=7.13D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.41D-08 Max=3.21D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.52D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.12D-09 Max=4.49D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.11D-09 Max=2.21D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.29D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=5.80D-10 Max=5.18D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.04D-10 Max=4.52D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.74D-10 Max=2.73D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.10D-10 Max=1.36D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.07D-11 Max=2.99D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.61D-11 Max=1.88D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.84D-11 Max=5.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0824 402.24 0.0000 2.000 2 3.000-?Sym 1.8411 673.44 0.0000 2.000 -1479.14486138 3 1.000-?Sym 3.1859 389.16 0.2665 0.000 4 3.000-?Sym 3.4719 357.11 0.0000 2.000 5 3.000-?Sym 3.6182 342.67 0.0000 2.000 6 1.000-?Sym 3.7187 333.41 0.2575 0.000 7 3.000-?Sym 3.7188 333.40 0.0000 2.000 8 3.000-?Sym 3.7529 330.37 0.0000 2.000 9 1.000-?Sym 4.0332 307.41 0.0488 0.000 10 3.000-?Sym 4.0349 307.28 0.0000 2.000 11 3.000-?Sym 4.1712 297.24 0.0000 2.000 12 3.000-?Sym 4.3146 287.36 0.0000 2.000 13 1.000-?Sym 4.4628 277.82 0.0026 0.000 14 3.000-?Sym 4.4820 276.63 0.0000 2.000 15 3.000-?Sym 4.5889 270.18 0.0000 2.000 16 1.000-?Sym 4.6177 268.50 0.0485 0.000 17 3.000-?Sym 4.6944 264.11 0.0000 2.000 18 3.000-?Sym 4.7207 262.64 0.0000 2.000 19 3.000-?Sym 4.7380 261.68 0.0000 2.000 20 3.000-?Sym 4.7633 260.29 0.0000 2.000 21 3.000-?Sym 4.7785 259.46 0.0000 2.000 22 1.000-?Sym 4.8569 255.28 0.0568 0.000 23 3.000-?Sym 4.8820 253.96 0.0000 2.000 24 1.000-?Sym 4.8929 253.40 0.4349 0.000 25 3.000-?Sym 4.8932 253.38 0.0000 2.000 26 1.000-?Sym 4.9898 248.47 0.1938 0.000 27 1.000-?Sym 5.1161 242.34 0.0141 0.000 28 3.000-?Sym 5.1189 242.21 0.0000 2.000 29 3.000-?Sym 5.1330 241.54 0.0000 2.000 30 3.000-?Sym 5.2757 235.01 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.89D-04 Max=6.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.14D-04 Max=8.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=2.49D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.35D-05 Max=7.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.11D-05 Max=5.33D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.53D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=1.18D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.38D-06 Max=6.64D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.09D-06 Max=1.57D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-06 Max=1.45D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.19D-07 Max=4.72D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.34D-07 Max=3.62D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.66D-07 Max=9.95D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.63D-08 Max=7.56D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.60D-08 Max=3.34D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.58D-08 Max=1.27D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.41D-09 Max=4.95D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.22D-09 Max=2.41D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.33D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.06D-10 Max=5.21D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.22D-10 Max=4.79D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.86D-10 Max=2.91D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.54D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.45D-11 Max=3.77D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.73D-11 Max=2.07D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.87D-11 Max=6.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0805 402.48 0.0000 2.000 2 3.000-?Sym 1.8032 687.58 0.0000 2.000 -1479.14488584 3 1.000-?Sym 3.1362 395.33 0.2458 0.000 4 3.000-?Sym 3.4603 358.31 0.0000 2.000 5 3.000-?Sym 3.5963 344.75 0.0000 2.000 6 1.000-?Sym 3.7117 334.03 0.2670 0.000 7 3.000-?Sym 3.7209 333.21 0.0000 2.000 8 3.000-?Sym 3.7533 330.34 0.0000 2.000 9 3.000-?Sym 4.0358 307.21 0.0000 2.000 10 1.000-?Sym 4.0557 305.71 0.0599 0.000 11 3.000-?Sym 4.1824 296.44 0.0000 2.000 12 3.000-?Sym 4.3360 285.94 0.0000 2.000 13 1.000-?Sym 4.4593 278.04 0.0039 0.000 14 3.000-?Sym 4.4792 276.80 0.0000 2.000 15 3.000-?Sym 4.5873 270.28 0.0000 2.000 16 1.000-?Sym 4.6435 267.00 0.0627 0.000 17 3.000-?Sym 4.6945 264.10 0.0000 2.000 18 3.000-?Sym 4.7221 262.56 0.0000 2.000 19 3.000-?Sym 4.7412 261.50 0.0000 2.000 20 3.000-?Sym 4.7620 260.36 0.0000 2.000 21 3.000-?Sym 4.7776 259.51 0.0000 2.000 22 1.000-?Sym 4.8718 254.49 0.2427 0.000 23 3.000-?Sym 4.8878 253.66 0.0000 2.000 24 1.000-?Sym 4.8882 253.64 0.2469 0.000 25 3.000-?Sym 4.8953 253.27 0.0000 2.000 26 1.000-?Sym 4.9887 248.53 0.1814 0.000 27 1.000-?Sym 5.1064 242.80 0.0208 0.000 28 3.000-?Sym 5.1123 242.52 0.0000 2.000 29 3.000-?Sym 5.1356 241.42 0.0000 2.000 30 1.000-?Sym 5.2845 234.62 0.0093 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.89D-04 Max=6.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.20D-04 Max=8.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-04 Max=2.50D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.62D-05 Max=7.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.32D-05 Max=5.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.56D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.30D-06 Max=6.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-06 Max=1.45D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.60D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.40D-07 Max=4.94D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.54D-07 Max=4.01D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.74D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.00D-08 Max=7.37D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.86D-08 Max=3.85D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.66D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.85D-09 Max=5.10D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.36D-09 Max=2.71D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.35D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.04D-10 Max=4.88D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.02D-10 Max=4.15D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.66D-10 Max=2.68D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.08D-10 Max=1.43D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.35D-11 Max=4.81D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.81D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=6.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0687 404.02 0.0000 2.000 2 3.000-?Sym 1.7758 698.19 0.0000 2.000 -1479.14517885 3 1.000-?Sym 3.1145 398.09 0.2398 0.000 4 3.000-?Sym 3.4464 359.75 0.0000 2.000 5 3.000-?Sym 3.5734 346.97 0.0000 2.000 6 1.000-?Sym 3.6988 335.20 0.2632 0.000 7 3.000-?Sym 3.7211 333.20 0.0000 2.000 8 3.000-?Sym 3.7531 330.35 0.0000 2.000 9 3.000-?Sym 4.0272 307.87 0.0000 2.000 10 1.000-?Sym 4.0313 307.55 0.0584 0.000 11 3.000-?Sym 4.1648 297.69 0.0000 2.000 12 3.000-?Sym 4.3311 286.26 0.0000 2.000 13 1.000-?Sym 4.4370 279.44 0.0047 0.000 14 3.000-?Sym 4.4745 277.09 0.0000 2.000 15 3.000-?Sym 4.5817 270.61 0.0000 2.000 16 1.000-?Sym 4.6229 268.19 0.0616 0.000 17 3.000-?Sym 4.6932 264.18 0.0000 2.000 18 3.000-?Sym 4.7192 262.72 0.0000 2.000 19 3.000-?Sym 4.7365 261.77 0.0000 2.000 20 3.000-?Sym 4.7599 260.48 0.0000 2.000 21 3.000-?Sym 4.7771 259.54 0.0000 2.000 22 1.000-?Sym 4.8524 255.51 0.2159 0.000 23 1.000-?Sym 4.8689 254.65 0.2721 0.000 24 3.000-?Sym 4.8781 254.16 0.0000 2.000 25 3.000-?Sym 4.8805 254.04 0.0000 2.000 26 1.000-?Sym 4.9704 249.45 0.1869 0.000 27 1.000-?Sym 5.0974 243.23 0.0129 0.000 28 3.000-?Sym 5.1095 242.66 0.0000 2.000 29 3.000-?Sym 5.1321 241.59 0.0000 2.000 30 1.000-?Sym 5.2643 235.52 0.0113 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.93D-04 Max=6.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.26D-04 Max=8.81D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.01D-04 Max=2.54D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.76D-05 Max=7.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.42D-05 Max=5.46D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.32D-06 Max=6.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.08D-06 Max=1.36D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.62D-06 Max=1.72D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.53D-07 Max=4.98D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.61D-07 Max=4.10D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.77D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.17D-08 Max=7.53D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.95D-08 Max=3.95D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.71D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.08D-09 Max=5.30D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.47D-09 Max=2.78D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.39D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.43D-10 Max=5.93D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.50D-10 Max=5.74D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.96D-10 Max=3.01D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.62D-11 Max=3.69D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.85D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.92D-11 Max=6.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 3.0087 412.08 0.2167 0.000 2 3.000-?Sym 1.6712 741.89 0.0000 2.000 -1479.14492785 3 3.000-?Sym 3.0359 408.39 0.0000 2.000 4 3.000-?Sym 3.3848 366.29 0.0000 2.000 5 3.000-?Sym 3.4953 354.72 0.0000 2.000 6 1.000-?Sym 3.6714 337.70 0.2649 0.000 7 3.000-?Sym 3.7199 333.30 0.0000 2.000 8 3.000-?Sym 3.7537 330.30 0.0000 2.000 9 1.000-?Sym 3.9939 310.44 0.0594 0.000 10 3.000-?Sym 4.0033 309.71 0.0000 2.000 11 3.000-?Sym 4.1533 298.52 0.0000 2.000 12 3.000-?Sym 4.3565 284.60 0.0000 2.000 13 1.000-?Sym 4.4046 281.49 0.0048 0.000 14 3.000-?Sym 4.4522 278.48 0.0000 2.000 15 3.000-?Sym 4.5734 271.10 0.0000 2.000 16 1.000-?Sym 4.5960 269.76 0.0713 0.000 17 3.000-?Sym 4.6918 264.26 0.0000 2.000 18 3.000-?Sym 4.7129 263.07 0.0000 2.000 19 3.000-?Sym 4.7347 261.86 0.0000 2.000 20 3.000-?Sym 4.7577 260.60 0.0000 2.000 21 3.000-?Sym 4.7798 259.39 0.0000 2.000 22 1.000-?Sym 4.7826 259.24 0.4573 0.000 23 1.000-?Sym 4.8311 256.64 0.0053 0.000 24 3.000-?Sym 4.8481 255.74 0.0000 2.000 25 3.000-?Sym 4.8542 255.42 0.0000 2.000 26 1.000-?Sym 4.9380 251.08 0.2135 0.000 27 1.000-?Sym 5.0722 244.44 0.0143 0.000 28 3.000-?Sym 5.1044 242.90 0.0000 2.000 29 3.000-?Sym 5.1235 241.99 0.0000 2.000 30 1.000-?Sym 5.2251 237.29 0.0166 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.07D-04 Max=7.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.41D-04 Max=9.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=8.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=5.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.23D-06 Max=6.88D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-06 Max=1.91D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.81D-07 Max=5.30D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-07 Max=4.57D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-07 Max=1.21D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.69D-08 Max=8.00D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.24D-08 Max=4.12D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.83D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.68D-09 Max=5.89D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.78D-09 Max=3.15D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.50D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.30D-10 Max=8.38D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.19D-10 Max=7.19D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.27D-10 Max=3.27D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.28D-10 Max=9.80D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.99D-11 Max=3.72D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.87D-11 Max=2.10D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.98D-11 Max=7.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 2.6968 459.75 0.1770 0.000 2 3.000-?Sym 1.3781 899.68 0.0000 2.000 -1479.14273536 3 3.000-?Sym 3.0075 412.24 0.0000 2.000 4 3.000-?Sym 3.2693 379.24 0.0000 2.000 5 3.000-?Sym 3.3650 368.46 0.0000 2.000 6 1.000-?Sym 3.6348 341.10 0.2404 0.000 7 3.000-?Sym 3.7231 333.02 0.0000 2.000 8 3.000-?Sym 3.7542 330.25 0.0000 2.000 9 3.000-?Sym 3.9800 311.52 0.0000 2.000 10 1.000-?Sym 4.0472 306.34 0.0735 0.000 11 3.000-?Sym 4.1281 300.34 0.0000 2.000 12 1.000-?Sym 4.3310 286.27 0.0190 0.000 13 3.000-?Sym 4.3689 283.79 0.0000 2.000 14 3.000-?Sym 4.4550 278.30 0.0000 2.000 15 3.000-?Sym 4.5609 271.84 0.0000 2.000 16 1.000-?Sym 4.5657 271.55 0.3268 0.000 17 1.000-?Sym 4.6449 266.92 0.1733 0.000 18 3.000-?Sym 4.6809 264.87 0.0000 2.000 19 3.000-?Sym 4.7050 263.52 0.0000 2.000 20 3.000-?Sym 4.7337 261.92 0.0000 2.000 21 3.000-?Sym 4.7522 260.90 0.0000 2.000 22 3.000-?Sym 4.7744 259.69 0.0000 2.000 23 3.000-?Sym 4.7984 258.39 0.0000 2.000 24 1.000-?Sym 4.8188 257.29 0.0030 0.000 25 3.000-?Sym 4.8400 256.16 0.0000 2.000 26 1.000-?Sym 4.9168 252.17 0.1951 0.000 27 1.000-?Sym 5.0312 246.43 0.0588 0.000 28 3.000-?Sym 5.0782 244.15 0.0000 2.000 29 3.000-?Sym 5.1244 241.95 0.0000 2.000 30 3.000-?Sym 5.2066 238.13 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.53D-04 Max=6.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.02D-04 Max=1.00D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.43D-04 Max=3.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-04 Max=9.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.05D-05 Max=6.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.08D-05 Max=2.66D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.52D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.37D-06 Max=9.67D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.35D-06 Max=2.71D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.46D-07 Max=5.35D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.72D-07 Max=4.49D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.24D-07 Max=1.94D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-07 Max=9.20D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.21D-08 Max=4.51D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.25D-08 Max=8.68D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.08D-08 Max=7.02D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.80D-09 Max=3.86D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.90D-09 Max=1.25D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=9.26D-10 Max=5.97D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.54D-10 Max=5.23D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.31D-10 Max=4.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.46D-10 Max=2.17D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.46D-11 Max=6.56D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.34D-11 Max=2.22D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.11D-11 Max=7.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 3.0376 408.16 0.2334 0.000 2 3.000-?Sym 1.7101 725.02 0.0000 2.000 -1479.14513515 3 3.000-?Sym 3.0940 400.73 0.0000 2.000 4 3.000-?Sym 3.4181 362.73 0.0000 2.000 5 3.000-?Sym 3.5190 352.33 0.0000 2.000 6 1.000-?Sym 3.7177 333.49 0.2561 0.000 7 3.000-?Sym 3.7197 333.32 0.0000 2.000 8 3.000-?Sym 3.7541 330.26 0.0000 2.000 9 3.000-?Sym 4.0206 308.37 0.0000 2.000 10 1.000-?Sym 4.0330 307.43 0.0590 0.000 11 3.000-?Sym 4.1651 297.68 0.0000 2.000 12 3.000-?Sym 4.3446 285.38 0.0000 2.000 13 1.000-?Sym 4.4216 280.40 0.0081 0.000 14 3.000-?Sym 4.4976 275.66 0.0000 2.000 15 3.000-?Sym 4.5860 270.35 0.0000 2.000 16 1.000-?Sym 4.6207 268.32 0.0746 0.000 17 3.000-?Sym 4.6954 264.05 0.0000 2.000 18 3.000-?Sym 4.7239 262.46 0.0000 2.000 19 3.000-?Sym 4.7415 261.49 0.0000 2.000 20 3.000-?Sym 4.7632 260.30 0.0000 2.000 21 3.000-?Sym 4.7779 259.49 0.0000 2.000 22 1.000-?Sym 4.8240 257.02 0.4489 0.000 23 1.000-?Sym 4.8663 254.78 0.0080 0.000 24 3.000-?Sym 4.8664 254.78 0.0000 2.000 25 3.000-?Sym 4.8822 253.95 0.0000 2.000 26 1.000-?Sym 4.9658 249.68 0.2086 0.000 27 1.000-?Sym 5.1013 243.04 0.0168 0.000 28 3.000-?Sym 5.1124 242.52 0.0000 2.000 29 3.000-?Sym 5.1278 241.79 0.0000 2.000 30 3.000-?Sym 5.2713 235.20 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.98D-04 Max=6.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.37D-04 Max=9.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.63D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=7.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.72D-05 Max=5.36D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.90D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.58D-06 Max=8.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.24D-06 Max=1.65D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.13D-07 Max=5.46D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-07 Max=4.19D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.90D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.67D-08 Max=6.95D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.19D-08 Max=4.26D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-08 Max=9.60D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.57D-09 Max=5.64D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.70D-09 Max=3.07D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.75D-10 Max=5.64D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.50D-10 Max=5.26D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.94D-10 Max=3.17D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.20D-10 Max=1.29D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.83D-11 Max=4.27D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.88D-11 Max=2.14D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.97D-11 Max=6.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0785 402.74 0.0000 2.000 2 3.000-?Sym 1.7575 705.44 0.0000 2.000 -1479.14524510 3 1.000-?Sym 3.0916 401.03 0.2384 0.000 4 3.000-?Sym 3.4385 360.57 0.0000 2.000 5 3.000-?Sym 3.5561 348.65 0.0000 2.000 6 1.000-?Sym 3.7059 334.56 0.2603 0.000 7 3.000-?Sym 3.7206 333.24 0.0000 2.000 8 3.000-?Sym 3.7536 330.31 0.0000 2.000 9 3.000-?Sym 4.0257 307.98 0.0000 2.000 10 1.000-?Sym 4.0319 307.51 0.0589 0.000 11 3.000-?Sym 4.1652 297.67 0.0000 2.000 12 3.000-?Sym 4.3368 285.89 0.0000 2.000 13 1.000-?Sym 4.4325 279.72 0.0056 0.000 14 3.000-?Sym 4.4822 276.62 0.0000 2.000 15 3.000-?Sym 4.5835 270.50 0.0000 2.000 16 1.000-?Sym 4.6228 268.20 0.0649 0.000 17 3.000-?Sym 4.6942 264.12 0.0000 2.000 18 3.000-?Sym 4.7207 262.64 0.0000 2.000 19 3.000-?Sym 4.7381 261.67 0.0000 2.000 20 3.000-?Sym 4.7610 260.42 0.0000 2.000 21 3.000-?Sym 4.7774 259.52 0.0000 2.000 22 1.000-?Sym 4.8478 255.75 0.3769 0.000 23 1.000-?Sym 4.8659 254.80 0.1032 0.000 24 3.000-?Sym 4.8747 254.34 0.0000 2.000 25 3.000-?Sym 4.8813 254.00 0.0000 2.000 26 1.000-?Sym 4.9683 249.55 0.1931 0.000 27 1.000-?Sym 5.0992 243.15 0.0141 0.000 28 3.000-?Sym 5.1105 242.61 0.0000 2.000 29 3.000-?Sym 5.1307 241.65 0.0000 2.000 30 1.000-?Sym 5.2683 235.34 0.0106 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.96D-04 Max=6.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.27D-04 Max=8.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.57D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.89D-05 Max=7.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-05 Max=5.47D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.60D-05 Max=1.69D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=1.18D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.34D-06 Max=7.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.10D-06 Max=1.38D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-06 Max=1.79D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.65D-07 Max=5.14D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.68D-07 Max=4.17D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.28D-08 Max=7.49D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.00D-08 Max=3.97D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.73D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.21D-09 Max=5.29D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.54D-09 Max=2.87D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.41D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.49D-10 Max=5.52D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.43D-10 Max=5.36D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.92D-10 Max=3.05D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.65D-11 Max=3.89D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.76D-11 Max=2.07D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=6.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.9831 415.62 0.0000 2.000 2 3.000-?Sym 1.7971 689.91 0.0000 2.000 -1479.14294267 3 1.000-?Sym 3.1600 392.35 0.2187 0.000 4 3.000-?Sym 3.4560 358.75 0.0000 2.000 5 3.000-?Sym 3.6150 342.97 0.0000 2.000 6 1.000-?Sym 3.6319 341.37 0.2802 0.000 7 3.000-?Sym 3.7185 333.43 0.0000 2.000 8 3.000-?Sym 3.7507 330.56 0.0000 2.000 9 1.000-?Sym 3.9983 310.09 0.0589 0.000 10 3.000-?Sym 4.0274 307.85 0.0000 2.000 11 3.000-?Sym 4.1418 299.35 0.0000 2.000 12 3.000-?Sym 4.3077 287.82 0.0000 2.000 13 1.000-?Sym 4.4278 280.01 0.0031 0.000 14 3.000-?Sym 4.4325 279.72 0.0000 2.000 15 3.000-?Sym 4.5589 271.96 0.0000 2.000 16 1.000-?Sym 4.6044 269.27 0.0547 0.000 17 3.000-?Sym 4.6754 265.18 0.0000 2.000 18 3.000-?Sym 4.7065 263.43 0.0000 2.000 19 3.000-?Sym 4.7250 262.40 0.0000 2.000 20 3.000-?Sym 4.7514 260.94 0.0000 2.000 21 3.000-?Sym 4.7743 259.69 0.0000 2.000 22 1.000-?Sym 4.8273 256.84 0.0473 0.000 23 3.000-?Sym 4.8595 255.14 0.0000 2.000 24 1.000-?Sym 4.8637 254.92 0.4284 0.000 25 3.000-?Sym 4.8839 253.86 0.0000 2.000 26 1.000-?Sym 4.9730 249.31 0.1932 0.000 27 1.000-?Sym 5.0693 244.58 0.0066 0.000 28 3.000-?Sym 5.0958 243.31 0.0000 2.000 29 3.000-?Sym 5.1336 241.51 0.0000 2.000 30 1.000-?Sym 5.2216 237.44 0.0187 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.00D-04 Max=7.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.23D-04 Max=8.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=2.55D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.91D-05 Max=8.71D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.41D-05 Max=5.89D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.59D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.03D-06 Max=5.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-06 Max=1.44D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.04D-07 Max=4.15D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.40D-07 Max=3.82D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.65D-07 Max=8.64D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.78D-08 Max=8.18D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.75D-08 Max=3.36D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.69D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.87D-09 Max=6.53D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.40D-09 Max=2.68D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.37D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.28D-10 Max=6.31D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.45D-10 Max=5.64D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.91D-10 Max=3.02D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.12D-10 Max=1.18D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.43D-11 Max=3.58D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.76D-11 Max=2.00D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.94D-11 Max=6.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0349 408.53 0.0000 2.000 2 3.000-?Sym 1.7027 728.18 0.0000 2.000 -1479.14512692 3 1.000-?Sym 3.0512 406.34 0.2246 0.000 4 3.000-?Sym 3.4144 363.12 0.0000 2.000 5 3.000-?Sym 3.5179 352.44 0.0000 2.000 6 1.000-?Sym 3.6772 337.17 0.2597 0.000 7 3.000-?Sym 3.7202 333.28 0.0000 2.000 8 3.000-?Sym 3.7535 330.31 0.0000 2.000 9 1.000-?Sym 3.9913 310.64 0.0619 0.000 10 3.000-?Sym 4.0218 308.28 0.0000 2.000 11 3.000-?Sym 4.1547 298.42 0.0000 2.000 12 3.000-?Sym 4.3342 286.06 0.0000 2.000 13 1.000-?Sym 4.4245 280.22 0.0052 0.000 14 3.000-?Sym 4.4655 277.65 0.0000 2.000 15 3.000-?Sym 4.5749 271.01 0.0000 2.000 16 1.000-?Sym 4.6044 269.27 0.0601 0.000 17 3.000-?Sym 4.6895 264.39 0.0000 2.000 18 3.000-?Sym 4.7126 263.09 0.0000 2.000 19 3.000-?Sym 4.7356 261.81 0.0000 2.000 20 3.000-?Sym 4.7592 260.51 0.0000 2.000 21 3.000-?Sym 4.7789 259.44 0.0000 2.000 22 1.000-?Sym 4.8206 257.20 0.4426 0.000 23 1.000-?Sym 4.8485 255.72 0.0439 0.000 24 3.000-?Sym 4.8618 255.02 0.0000 2.000 25 3.000-?Sym 4.8686 254.66 0.0000 2.000 26 1.000-?Sym 4.9529 250.33 0.1980 0.000 27 1.000-?Sym 5.0840 243.87 0.0135 0.000 28 3.000-?Sym 5.1103 242.62 0.0000 2.000 29 3.000-?Sym 5.1263 241.86 0.0000 2.000 30 3.000-?Sym 5.2495 236.18 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.04D-04 Max=7.08D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.42D-04 Max=9.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=8.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.75D-05 Max=5.62D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.55D-06 Max=7.60D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.20D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-06 Max=1.90D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.98D-07 Max=5.26D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.86D-07 Max=4.34D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.65D-08 Max=7.46D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.25D-08 Max=4.27D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.83D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.71D-09 Max=5.84D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.77D-09 Max=3.22D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.81D-10 Max=5.60D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.44D-10 Max=4.93D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.88D-10 Max=3.14D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.38D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.85D-11 Max=4.73D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.85D-11 Max=2.07D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.95D-11 Max=6.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0655 404.46 0.0000 2.000 2 3.000-?Sym 1.7409 712.19 0.0000 2.000 -1479.14527361 3 1.000-?Sym 3.0791 402.66 0.2339 0.000 4 3.000-?Sym 3.4309 361.38 0.0000 2.000 5 3.000-?Sym 3.5444 349.80 0.0000 2.000 6 1.000-?Sym 3.6973 335.33 0.2604 0.000 7 3.000-?Sym 3.7211 333.19 0.0000 2.000 8 3.000-?Sym 3.7536 330.31 0.0000 2.000 9 1.000-?Sym 4.0197 308.44 0.0598 0.000 10 3.000-?Sym 4.0248 308.05 0.0000 2.000 11 3.000-?Sym 4.1623 297.88 0.0000 2.000 12 3.000-?Sym 4.3363 285.92 0.0000 2.000 13 1.000-?Sym 4.4303 279.85 0.0055 0.000 14 3.000-?Sym 4.4770 276.94 0.0000 2.000 15 3.000-?Sym 4.5812 270.64 0.0000 2.000 16 1.000-?Sym 4.6174 268.51 0.0636 0.000 17 3.000-?Sym 4.6935 264.16 0.0000 2.000 18 3.000-?Sym 4.7182 262.78 0.0000 2.000 19 3.000-?Sym 4.7374 261.71 0.0000 2.000 20 3.000-?Sym 4.7602 260.46 0.0000 2.000 21 3.000-?Sym 4.7780 259.49 0.0000 2.000 22 1.000-?Sym 4.8395 256.19 0.4062 0.000 23 1.000-?Sym 4.8606 255.08 0.0756 0.000 24 3.000-?Sym 4.8714 254.51 0.0000 2.000 25 3.000-?Sym 4.8768 254.23 0.0000 2.000 26 1.000-?Sym 4.9638 249.78 0.1947 0.000 27 1.000-?Sym 5.0944 243.37 0.0140 0.000 28 3.000-?Sym 5.1107 242.60 0.0000 2.000 29 3.000-?Sym 5.1294 241.72 0.0000 2.000 30 1.000-?Sym 5.2638 235.54 0.0120 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.31D-04 Max=8.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=2.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=7.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.58D-05 Max=5.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.62D-05 Max=1.70D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.18D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.39D-06 Max=7.27D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.13D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.74D-07 Max=5.18D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.73D-07 Max=4.23D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-07 Max=1.19D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.39D-08 Max=7.48D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.08D-08 Max=4.05D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.76D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.36D-09 Max=5.38D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.60D-09 Max=2.98D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.42D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.42D-10 Max=5.00D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.14D-10 Max=3.90D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.67D-10 Max=2.75D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.09D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.59D-11 Max=5.20D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.84D-11 Max=2.09D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.90D-11 Max=7.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.1354 395.44 0.0000 2.000 2 3.000-?Sym 1.8183 681.88 0.0000 2.000 -1479.14491261 3 1.000-?Sym 3.1457 394.14 0.2626 0.000 4 3.000-?Sym 3.4462 359.77 0.0000 2.000 5 3.000-?Sym 3.5782 346.50 0.0000 2.000 6 3.000-?Sym 3.7218 333.13 0.0000 2.000 7 3.000-?Sym 3.7523 330.42 0.0000 2.000 8 1.000-?Sym 3.7583 329.90 0.2477 0.000 9 3.000-?Sym 4.0407 306.84 0.0000 2.000 10 1.000-?Sym 4.0453 306.49 0.0584 0.000 11 3.000-?Sym 4.1811 296.54 0.0000 2.000 12 3.000-?Sym 4.3322 286.19 0.0000 2.000 13 1.000-?Sym 4.4579 278.12 0.0045 0.000 14 3.000-?Sym 4.4977 275.66 0.0000 2.000 15 3.000-?Sym 4.5929 269.95 0.0000 2.000 16 1.000-?Sym 4.6377 267.34 0.0558 0.000 17 3.000-?Sym 4.6960 264.02 0.0000 2.000 18 3.000-?Sym 4.7255 262.37 0.0000 2.000 19 3.000-?Sym 4.7415 261.49 0.0000 2.000 20 3.000-?Sym 4.7681 260.03 0.0000 2.000 21 3.000-?Sym 4.7775 259.52 0.0000 2.000 22 1.000-?Sym 4.8674 254.73 0.2957 0.000 23 1.000-?Sym 4.8829 253.92 0.1801 0.000 24 3.000-?Sym 4.8847 253.82 0.0000 2.000 25 3.000-?Sym 4.8960 253.24 0.0000 2.000 26 1.000-?Sym 4.9856 248.69 0.2014 0.000 27 3.000-?Sym 5.1107 242.60 0.0000 2.000 28 1.000-?Sym 5.1193 242.19 0.0183 0.000 29 3.000-?Sym 5.1336 241.52 0.0000 2.000 30 1.000-?Sym 5.2810 234.77 0.0086 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.86D-04 Max=6.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.15D-04 Max=8.81D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-04 Max=2.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.33D-05 Max=7.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.16D-05 Max=5.09D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.54D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.50D-06 Max=7.37D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-06 Max=1.74D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.56D-07 Max=5.32D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.49D-07 Max=3.82D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.72D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.88D-08 Max=7.34D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.72D-08 Max=3.67D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.62D-08 Max=1.15D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.70D-09 Max=4.75D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.34D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.36D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.21D-10 Max=5.05D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.27D-10 Max=4.91D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.86D-10 Max=2.95D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.44D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.53D-11 Max=3.83D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.72D-11 Max=2.07D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=5.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0655 404.46 0.0000 2.000 2 3.000-?Sym 1.7634 703.10 0.0000 2.000 -1479.14495619 3 1.000-?Sym 3.1163 397.85 0.2417 0.000 4 3.000-?Sym 3.4553 358.83 0.0000 2.000 5 3.000-?Sym 3.5862 345.73 0.0000 2.000 6 1.000-?Sym 3.6957 335.48 0.2555 0.000 7 3.000-?Sym 3.7194 333.35 0.0000 2.000 8 3.000-?Sym 3.7537 330.29 0.0000 2.000 9 1.000-?Sym 4.0215 308.30 0.0560 0.000 10 3.000-?Sym 4.0242 308.10 0.0000 2.000 11 3.000-?Sym 4.1621 297.89 0.0000 2.000 12 3.000-?Sym 4.3214 286.91 0.0000 2.000 13 1.000-?Sym 4.4268 280.07 0.0061 0.000 14 3.000-?Sym 4.4845 276.47 0.0000 2.000 15 3.000-?Sym 4.5876 270.26 0.0000 2.000 16 1.000-?Sym 4.6187 268.44 0.0613 0.000 17 3.000-?Sym 4.6944 264.11 0.0000 2.000 18 3.000-?Sym 4.7211 262.62 0.0000 2.000 19 3.000-?Sym 4.7381 261.68 0.0000 2.000 20 3.000-?Sym 4.7611 260.41 0.0000 2.000 21 3.000-?Sym 4.7783 259.47 0.0000 2.000 22 1.000-?Sym 4.8518 255.54 0.1603 0.000 23 1.000-?Sym 4.8704 254.57 0.3368 0.000 24 3.000-?Sym 4.8762 254.26 0.0000 2.000 25 3.000-?Sym 4.8833 253.89 0.0000 2.000 26 1.000-?Sym 4.9701 249.46 0.1887 0.000 27 1.000-?Sym 5.1027 242.98 0.0098 0.000 28 3.000-?Sym 5.1122 242.53 0.0000 2.000 29 3.000-?Sym 5.1290 241.73 0.0000 2.000 30 3.000-?Sym 5.2613 235.65 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.95D-04 Max=6.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.33D-04 Max=8.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.03D-04 Max=2.57D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.96D-05 Max=7.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=5.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.62D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.38D-06 Max=7.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.09D-06 Max=1.45D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-06 Max=1.76D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.58D-07 Max=4.88D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.69D-07 Max=4.09D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-07 Max=1.22D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.30D-08 Max=7.15D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.02D-08 Max=4.12D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.73D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.15D-09 Max=5.33D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.49D-09 Max=2.77D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.40D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.33D-10 Max=5.24D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.32D-10 Max=5.09D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.87D-10 Max=2.98D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.33D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.69D-11 Max=4.41D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.79D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=7.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0540 405.97 0.0000 2.000 2 3.000-?Sym 1.7341 714.97 0.0000 2.000 -1479.14524816 3 1.000-?Sym 3.0825 402.22 0.2328 0.000 4 3.000-?Sym 3.4336 361.10 0.0000 2.000 5 3.000-?Sym 3.5496 349.29 0.0000 2.000 6 1.000-?Sym 3.6894 336.06 0.2587 0.000 7 3.000-?Sym 3.7208 333.22 0.0000 2.000 8 3.000-?Sym 3.7537 330.30 0.0000 2.000 9 1.000-?Sym 4.0092 309.25 0.0592 0.000 10 3.000-?Sym 4.0239 308.12 0.0000 2.000 11 3.000-?Sym 4.1598 298.05 0.0000 2.000 12 3.000-?Sym 4.3296 286.37 0.0000 2.000 13 1.000-?Sym 4.4274 280.04 0.0056 0.000 14 3.000-?Sym 4.4753 277.04 0.0000 2.000 15 3.000-?Sym 4.5815 270.62 0.0000 2.000 16 1.000-?Sym 4.6134 268.75 0.0612 0.000 17 3.000-?Sym 4.6932 264.18 0.0000 2.000 18 3.000-?Sym 4.7172 262.84 0.0000 2.000 19 3.000-?Sym 4.7370 261.74 0.0000 2.000 20 3.000-?Sym 4.7599 260.48 0.0000 2.000 21 3.000-?Sym 4.7786 259.46 0.0000 2.000 22 1.000-?Sym 4.8391 256.21 0.3685 0.000 23 1.000-?Sym 4.8583 255.20 0.1215 0.000 24 3.000-?Sym 4.8703 254.57 0.0000 2.000 25 3.000-?Sym 4.8758 254.29 0.0000 2.000 26 1.000-?Sym 4.9619 249.87 0.1938 0.000 27 1.000-?Sym 5.0934 243.42 0.0121 0.000 28 3.000-?Sym 5.1115 242.56 0.0000 2.000 29 3.000-?Sym 5.1280 241.78 0.0000 2.000 30 3.000-?Sym 5.2580 235.80 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.98D-04 Max=6.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.37D-04 Max=9.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=2.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=7.89D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.64D-05 Max=5.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.65D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.16D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.48D-06 Max=7.50D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.81D-07 Max=5.11D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.78D-07 Max=4.20D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.47D-08 Max=7.23D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.14D-08 Max=4.23D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.42D-09 Max=5.67D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.62D-09 Max=3.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.44D-09 Max=1.20D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.66D-10 Max=6.08D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.57D-10 Max=5.75D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.00D-10 Max=3.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.19D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.79D-11 Max=4.09D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.83D-11 Max=2.11D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.89D-11 Max=6.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0572 405.55 0.0000 2.000 2 3.000-?Sym 1.7333 715.30 0.0000 2.000 -1479.14527750 3 1.000-?Sym 3.0770 402.94 0.2322 0.000 4 3.000-?Sym 3.4298 361.49 0.0000 2.000 5 3.000-?Sym 3.5431 349.93 0.0000 2.000 6 1.000-?Sym 3.6918 335.84 0.2597 0.000 7 3.000-?Sym 3.7210 333.20 0.0000 2.000 8 3.000-?Sym 3.7537 330.30 0.0000 2.000 9 1.000-?Sym 4.0121 309.03 0.0598 0.000 10 3.000-?Sym 4.0241 308.11 0.0000 2.000 11 3.000-?Sym 4.1604 298.01 0.0000 2.000 12 3.000-?Sym 4.3332 286.12 0.0000 2.000 13 1.000-?Sym 4.4285 279.97 0.0055 0.000 14 3.000-?Sym 4.4748 277.07 0.0000 2.000 15 3.000-?Sym 4.5806 270.67 0.0000 2.000 16 1.000-?Sym 4.6143 268.70 0.0622 0.000 17 3.000-?Sym 4.6931 264.18 0.0000 2.000 18 3.000-?Sym 4.7171 262.84 0.0000 2.000 19 3.000-?Sym 4.7370 261.73 0.0000 2.000 20 3.000-?Sym 4.7599 260.47 0.0000 2.000 21 3.000-?Sym 4.7784 259.47 0.0000 2.000 22 1.000-?Sym 4.8371 256.32 0.4007 0.000 23 1.000-?Sym 4.8581 255.21 0.0849 0.000 24 3.000-?Sym 4.8702 254.58 0.0000 2.000 25 3.000-?Sym 4.8750 254.33 0.0000 2.000 26 1.000-?Sym 4.9617 249.88 0.1948 0.000 27 1.000-?Sym 5.0927 243.46 0.0132 0.000 28 3.000-?Sym 5.1110 242.58 0.0000 2.000 29 3.000-?Sym 5.1285 241.76 0.0000 2.000 30 3.000-?Sym 5.2602 235.70 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.35D-04 Max=8.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=2.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=7.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.63D-05 Max=5.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.64D-05 Max=1.69D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-06 Max=7.42D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.15D-06 Max=1.58D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.80D-07 Max=5.18D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.77D-07 Max=4.23D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.83D-07 Max=1.25D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.46D-08 Max=7.37D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.12D-08 Max=4.16D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.43D-09 Max=5.60D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.63D-09 Max=3.02D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.44D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.65D-10 Max=5.79D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.51D-10 Max=5.52D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.96D-10 Max=3.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.20D-10 Max=1.24D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.78D-11 Max=4.12D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.83D-11 Max=2.10D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.92D-11 Max=6.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0698 403.88 0.0000 2.000 2 3.000-?Sym 1.7557 706.19 0.0000 2.000 -1479.14513754 3 1.000-?Sym 3.1066 399.10 0.2389 0.000 4 3.000-?Sym 3.4359 360.85 0.0000 2.000 5 3.000-?Sym 3.5731 347.00 0.0000 2.000 6 1.000-?Sym 3.6992 335.17 0.2655 0.000 7 3.000-?Sym 3.7228 333.04 0.0000 2.000 8 3.000-?Sym 3.7544 330.24 0.0000 2.000 9 3.000-?Sym 4.0223 308.24 0.0000 2.000 10 1.000-?Sym 4.0272 307.87 0.0581 0.000 11 3.000-?Sym 4.1614 297.94 0.0000 2.000 12 3.000-?Sym 4.3076 287.83 0.0000 2.000 13 1.000-?Sym 4.4299 279.88 0.0060 0.000 14 3.000-?Sym 4.4731 277.18 0.0000 2.000 15 3.000-?Sym 4.5782 270.82 0.0000 2.000 16 1.000-?Sym 4.6216 268.27 0.0636 0.000 17 3.000-?Sym 4.6937 264.15 0.0000 2.000 18 3.000-?Sym 4.7181 262.78 0.0000 2.000 19 3.000-?Sym 4.7364 261.77 0.0000 2.000 20 3.000-?Sym 4.7621 260.36 0.0000 2.000 21 3.000-?Sym 4.7780 259.49 0.0000 2.000 22 1.000-?Sym 4.8496 255.66 0.3920 0.000 23 1.000-?Sym 4.8665 254.77 0.1030 0.000 24 3.000-?Sym 4.8720 254.48 0.0000 2.000 25 3.000-?Sym 4.8835 253.89 0.0000 2.000 26 1.000-?Sym 4.9628 249.83 0.1885 0.000 27 1.000-?Sym 5.0919 243.49 0.0113 0.000 28 3.000-?Sym 5.1098 242.64 0.0000 2.000 29 3.000-?Sym 5.1313 241.62 0.0000 2.000 30 1.000-?Sym 5.2615 235.64 0.0115 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.98D-04 Max=6.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.36D-04 Max=8.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=2.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=7.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.60D-05 Max=5.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.63D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.39D-06 Max=7.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.59D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-06 Max=1.78D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.67D-07 Max=4.92D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.70D-07 Max=4.15D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.81D-07 Max=1.22D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.33D-08 Max=7.22D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.07D-08 Max=4.20D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.74D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.31D-09 Max=5.50D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.58D-09 Max=3.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.42D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.55D-10 Max=6.11D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.52D-10 Max=5.78D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.96D-10 Max=3.02D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.19D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.65D-11 Max=3.84D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.79D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.87D-11 Max=6.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0632 404.75 0.0000 2.000 2 3.000-?Sym 1.7129 723.84 0.0000 2.000 -1479.14532354 3 1.000-?Sym 3.0662 404.36 0.2309 0.000 4 3.000-?Sym 3.4251 361.99 0.0000 2.000 5 3.000-?Sym 3.5302 351.21 0.0000 2.000 6 1.000-?Sym 3.6907 335.94 0.2547 0.000 7 3.000-?Sym 3.7219 333.12 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 1.000-?Sym 4.0044 309.62 0.0625 0.000 10 3.000-?Sym 4.0202 308.40 0.0000 2.000 11 3.000-?Sym 4.1562 298.31 0.0000 2.000 12 3.000-?Sym 4.3297 286.36 0.0000 2.000 13 1.000-?Sym 4.4126 280.98 0.0084 0.000 14 3.000-?Sym 4.4795 276.78 0.0000 2.000 15 3.000-?Sym 4.5745 271.03 0.0000 2.000 16 1.000-?Sym 4.6090 269.01 0.0604 0.000 17 3.000-?Sym 4.6924 264.23 0.0000 2.000 18 3.000-?Sym 4.7152 262.94 0.0000 2.000 19 3.000-?Sym 4.7350 261.85 0.0000 2.000 20 3.000-?Sym 4.7602 260.46 0.0000 2.000 21 3.000-?Sym 4.7778 259.50 0.0000 2.000 22 1.000-?Sym 4.8325 256.56 0.4154 0.000 23 1.000-?Sym 4.8531 255.48 0.0774 0.000 24 3.000-?Sym 4.8664 254.78 0.0000 2.000 25 3.000-?Sym 4.8710 254.54 0.0000 2.000 26 1.000-?Sym 4.9524 250.35 0.1969 0.000 27 1.000-?Sym 5.0897 243.60 0.0095 0.000 28 3.000-?Sym 5.1064 242.80 0.0000 2.000 29 3.000-?Sym 5.1274 241.81 0.0000 2.000 30 1.000-?Sym 5.2506 236.13 0.0128 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.45D-04 Max=9.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=2.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.80D-05 Max=5.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.78D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.50D-06 Max=7.55D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-06 Max=1.58D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-06 Max=1.87D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.94D-07 Max=4.99D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.87D-07 Max=4.23D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.62D-08 Max=7.01D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.21D-08 Max=4.34D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-08 Max=9.78D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.63D-09 Max=5.70D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.72D-09 Max=3.14D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.73D-10 Max=5.53D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.46D-10 Max=5.21D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.91D-10 Max=3.13D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.28D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.77D-11 Max=4.29D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.83D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.93D-11 Max=6.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0771 402.92 0.0000 2.000 2 3.000-?Sym 1.7469 709.75 0.0000 2.000 -1479.14530941 3 1.000-?Sym 3.0920 400.99 0.2383 0.000 4 3.000-?Sym 3.4326 361.19 0.0000 2.000 5 3.000-?Sym 3.5493 349.32 0.0000 2.000 6 1.000-?Sym 3.7016 334.95 0.2612 0.000 7 3.000-?Sym 3.7213 333.18 0.0000 2.000 8 3.000-?Sym 3.7536 330.31 0.0000 2.000 9 3.000-?Sym 4.0213 308.32 0.0000 2.000 10 1.000-?Sym 4.0232 308.17 0.0592 0.000 11 3.000-?Sym 4.1637 297.77 0.0000 2.000 12 3.000-?Sym 4.3362 285.93 0.0000 2.000 13 1.000-?Sym 4.4235 280.29 0.0067 0.000 14 3.000-?Sym 4.4787 276.83 0.0000 2.000 15 3.000-?Sym 4.5766 270.91 0.0000 2.000 16 1.000-?Sym 4.6143 268.69 0.0592 0.000 17 3.000-?Sym 4.6931 264.18 0.0000 2.000 18 3.000-?Sym 4.7167 262.86 0.0000 2.000 19 3.000-?Sym 4.7353 261.83 0.0000 2.000 20 3.000-?Sym 4.7613 260.40 0.0000 2.000 21 3.000-?Sym 4.7784 259.47 0.0000 2.000 22 1.000-?Sym 4.8416 256.08 0.3943 0.000 23 1.000-?Sym 4.8601 255.10 0.0995 0.000 24 3.000-?Sym 4.8694 254.62 0.0000 2.000 25 3.000-?Sym 4.8777 254.18 0.0000 2.000 26 1.000-?Sym 4.9605 249.94 0.1962 0.000 27 1.000-?Sym 5.0935 243.42 0.0111 0.000 28 3.000-?Sym 5.1104 242.61 0.0000 2.000 29 3.000-?Sym 5.1295 241.71 0.0000 2.000 30 1.000-?Sym 5.2599 235.72 0.0118 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.34D-04 Max=8.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.06D-04 Max=2.61D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=7.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.60D-05 Max=5.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.62D-05 Max=1.69D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.34D-06 Max=7.10D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.09D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-06 Max=1.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.67D-07 Max=4.98D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.71D-07 Max=4.20D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-07 Max=1.19D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.33D-08 Max=7.32D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.03D-08 Max=4.09D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.73D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.28D-09 Max=5.39D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.57D-09 Max=2.95D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.42D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.58D-10 Max=6.06D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.52D-10 Max=5.67D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.96D-10 Max=3.06D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.18D-10 Max=1.14D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.63D-11 Max=3.69D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.81D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.91D-11 Max=6.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 1.000-?Sym 3.0307 409.10 0.2155 0.000 2 3.000-?Sym 1.6767 739.45 0.0000 2.000 -1479.14489656 3 3.000-?Sym 3.0511 406.36 0.0000 2.000 4 3.000-?Sym 3.3958 365.11 0.0000 2.000 5 3.000-?Sym 3.5089 353.35 0.0000 2.000 6 1.000-?Sym 3.6847 336.49 0.2599 0.000 7 3.000-?Sym 3.7191 333.37 0.0000 2.000 8 3.000-?Sym 3.7513 330.51 0.0000 2.000 9 1.000-?Sym 4.0056 309.53 0.0707 0.000 10 3.000-?Sym 4.0143 308.85 0.0000 2.000 11 3.000-?Sym 4.1538 298.48 0.0000 2.000 12 3.000-?Sym 4.3365 285.91 0.0000 2.000 13 1.000-?Sym 4.4064 281.37 0.0076 0.000 14 3.000-?Sym 4.4612 277.92 0.0000 2.000 15 3.000-?Sym 4.5728 271.13 0.0000 2.000 16 1.000-?Sym 4.6137 268.73 0.0710 0.000 17 3.000-?Sym 4.6905 264.33 0.0000 2.000 18 3.000-?Sym 4.7089 263.30 0.0000 2.000 19 3.000-?Sym 4.7309 262.07 0.0000 2.000 20 3.000-?Sym 4.7580 260.58 0.0000 2.000 21 3.000-?Sym 4.7781 259.49 0.0000 2.000 22 1.000-?Sym 4.7987 258.37 0.4729 0.000 23 1.000-?Sym 4.8584 255.20 0.0051 0.000 24 3.000-?Sym 4.8597 255.12 0.0000 2.000 25 3.000-?Sym 4.8823 253.95 0.0000 2.000 26 1.000-?Sym 4.9483 250.56 0.2042 0.000 27 1.000-?Sym 5.0734 244.38 0.0136 0.000 28 3.000-?Sym 5.1048 242.88 0.0000 2.000 29 3.000-?Sym 5.1271 241.82 0.0000 2.000 30 3.000-?Sym 5.2486 236.22 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.08D-04 Max=7.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.48D-04 Max=9.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.71D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=8.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.92D-05 Max=5.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-05 Max=1.66D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.42D-06 Max=7.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.36D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-06 Max=1.96D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.04D-07 Max=4.94D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.00D-07 Max=4.54D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.92D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.90D-08 Max=7.36D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.39D-08 Max=4.44D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.90D-08 Max=9.85D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.09D-09 Max=5.83D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.94D-09 Max=3.48D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.52D-09 Max=9.84D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.98D-10 Max=5.09D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.17D-10 Max=2.87D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.52D-10 Max=2.40D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=9.79D-11 Max=1.51D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.21D-11 Max=6.00D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.61D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.10D-11 Max=5.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0623 404.87 0.0000 2.000 2 3.000-?Sym 1.7154 722.78 0.0000 2.000 -1479.14532242 3 1.000-?Sym 3.0651 404.50 0.2285 0.000 4 3.000-?Sym 3.4202 362.50 0.0000 2.000 5 3.000-?Sym 3.5316 351.07 0.0000 2.000 6 1.000-?Sym 3.6921 335.81 0.2590 0.000 7 3.000-?Sym 3.7211 333.19 0.0000 2.000 8 3.000-?Sym 3.7531 330.35 0.0000 2.000 9 1.000-?Sym 4.0104 309.15 0.0633 0.000 10 3.000-?Sym 4.0198 308.43 0.0000 2.000 11 3.000-?Sym 4.1581 298.17 0.0000 2.000 12 3.000-?Sym 4.3339 286.08 0.0000 2.000 13 1.000-?Sym 4.4164 280.73 0.0072 0.000 14 3.000-?Sym 4.4736 277.15 0.0000 2.000 15 3.000-?Sym 4.5757 270.96 0.0000 2.000 16 1.000-?Sym 4.6125 268.80 0.0625 0.000 17 3.000-?Sym 4.6924 264.23 0.0000 2.000 18 3.000-?Sym 4.7142 263.00 0.0000 2.000 19 3.000-?Sym 4.7343 261.88 0.0000 2.000 20 3.000-?Sym 4.7598 260.48 0.0000 2.000 21 3.000-?Sym 4.7781 259.49 0.0000 2.000 22 1.000-?Sym 4.8280 256.80 0.4555 0.000 23 1.000-?Sym 4.8563 255.31 0.0339 0.000 24 3.000-?Sym 4.8662 254.79 0.0000 2.000 25 3.000-?Sym 4.8759 254.28 0.0000 2.000 26 1.000-?Sym 4.9546 250.24 0.1979 0.000 27 1.000-?Sym 5.0867 243.74 0.0113 0.000 28 3.000-?Sym 5.1080 242.73 0.0000 2.000 29 3.000-?Sym 5.1281 241.77 0.0000 2.000 30 3.000-?Sym 5.2548 235.94 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.03D-04 Max=6.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.41D-04 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.76D-05 Max=5.54D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.42D-06 Max=7.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.47D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.89D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.87D-07 Max=5.03D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-07 Max=4.32D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-07 Max=1.30D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.59D-08 Max=7.28D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.20D-08 Max=4.27D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.81D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.63D-09 Max=5.63D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.72D-09 Max=3.17D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.71D-10 Max=5.49D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.40D-10 Max=4.93D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.85D-10 Max=3.09D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.15D-10 Max=1.31D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.64D-11 Max=4.29D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.76D-11 Max=1.94D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.89D-11 Max=6.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0656 404.43 0.0000 2.000 2 3.000-?Sym 1.7269 717.97 0.0000 2.000 -1479.14533852 3 1.000-?Sym 3.0752 403.17 0.2327 0.000 4 3.000-?Sym 3.4273 361.76 0.0000 2.000 5 3.000-?Sym 3.5382 350.41 0.0000 2.000 6 1.000-?Sym 3.6942 335.62 0.2583 0.000 7 3.000-?Sym 3.7216 333.15 0.0000 2.000 8 3.000-?Sym 3.7536 330.31 0.0000 2.000 9 1.000-?Sym 4.0121 309.02 0.0612 0.000 10 3.000-?Sym 4.0214 308.31 0.0000 2.000 11 3.000-?Sym 4.1594 298.08 0.0000 2.000 12 3.000-?Sym 4.3330 286.14 0.0000 2.000 13 1.000-?Sym 4.4195 280.54 0.0070 0.000 14 3.000-?Sym 4.4773 276.91 0.0000 2.000 15 3.000-?Sym 4.5766 270.91 0.0000 2.000 16 1.000-?Sym 4.6122 268.82 0.0609 0.000 17 3.000-?Sym 4.6928 264.20 0.0000 2.000 18 3.000-?Sym 4.7159 262.91 0.0000 2.000 19 3.000-?Sym 4.7354 261.82 0.0000 2.000 20 3.000-?Sym 4.7604 260.45 0.0000 2.000 21 3.000-?Sym 4.7781 259.48 0.0000 2.000 22 1.000-?Sym 4.8353 256.41 0.4183 0.000 23 1.000-?Sym 4.8565 255.30 0.0728 0.000 24 3.000-?Sym 4.8682 254.68 0.0000 2.000 25 3.000-?Sym 4.8742 254.37 0.0000 2.000 26 1.000-?Sym 4.9569 250.12 0.1965 0.000 27 1.000-?Sym 5.0908 243.55 0.0109 0.000 28 3.000-?Sym 5.1088 242.69 0.0000 2.000 29 3.000-?Sym 5.1283 241.77 0.0000 2.000 30 1.000-?Sym 5.2561 235.89 0.0125 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.39D-04 Max=9.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=2.63D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=7.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=5.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.43D-06 Max=7.37D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.14D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.83D-07 Max=5.05D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.80D-07 Max=4.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.50D-08 Max=7.22D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.14D-08 Max=4.23D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.49D-09 Max=5.60D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.66D-09 Max=3.07D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.45D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.68D-10 Max=5.82D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.50D-10 Max=5.47D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.94D-10 Max=3.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.19D-10 Max=1.20D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.72D-11 Max=4.02D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.86D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.93D-11 Max=6.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0714 403.67 0.0000 2.000 2 3.000-?Sym 1.7413 712.02 0.0000 2.000 -1479.14532490 3 1.000-?Sym 3.0911 401.10 0.2371 0.000 4 3.000-?Sym 3.4339 361.06 0.0000 2.000 5 3.000-?Sym 3.5516 349.10 0.0000 2.000 6 1.000-?Sym 3.6989 335.19 0.2581 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 1.000-?Sym 4.0175 308.61 0.0606 0.000 10 3.000-?Sym 4.0230 308.19 0.0000 2.000 11 3.000-?Sym 4.1623 297.88 0.0000 2.000 12 3.000-?Sym 4.3296 286.36 0.0000 2.000 13 1.000-?Sym 4.4234 280.29 0.0069 0.000 14 3.000-?Sym 4.4790 276.81 0.0000 2.000 15 3.000-?Sym 4.5784 270.81 0.0000 2.000 16 1.000-?Sym 4.6160 268.60 0.0599 0.000 17 3.000-?Sym 4.6932 264.18 0.0000 2.000 18 3.000-?Sym 4.7170 262.85 0.0000 2.000 19 3.000-?Sym 4.7357 261.81 0.0000 2.000 20 3.000-?Sym 4.7614 260.40 0.0000 2.000 21 3.000-?Sym 4.7785 259.46 0.0000 2.000 22 1.000-?Sym 4.8428 256.02 0.3950 0.000 23 1.000-?Sym 4.8619 255.01 0.1000 0.000 24 3.000-?Sym 4.8722 254.47 0.0000 2.000 25 3.000-?Sym 4.8789 254.12 0.0000 2.000 26 1.000-?Sym 4.9613 249.90 0.1950 0.000 27 1.000-?Sym 5.0938 243.40 0.0106 0.000 28 3.000-?Sym 5.1098 242.64 0.0000 2.000 29 3.000-?Sym 5.1293 241.72 0.0000 2.000 30 3.000-?Sym 5.2604 235.69 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.98D-04 Max=6.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.38D-04 Max=9.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=2.61D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.01D-04 Max=7.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.65D-05 Max=5.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.65D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.40D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.14D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-06 Max=1.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.78D-07 Max=5.00D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.77D-07 Max=4.18D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.83D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.43D-08 Max=7.12D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.10D-08 Max=4.22D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.76D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.38D-09 Max=5.56D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.61D-09 Max=3.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.43D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.65D-10 Max=6.28D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.58D-10 Max=5.84D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.00D-10 Max=3.08D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.20D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.70D-11 Max=3.80D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.77D-11 Max=2.07D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.89D-11 Max=6.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0538 406.01 0.0000 2.000 2 3.000-?Sym 1.7189 721.29 0.0000 2.000 -1479.14534645 3 1.000-?Sym 3.0732 403.44 0.2327 0.000 4 3.000-?Sym 3.4272 361.77 0.0000 2.000 5 3.000-?Sym 3.5305 351.18 0.0000 2.000 6 1.000-?Sym 3.6835 336.59 0.2581 0.000 7 3.000-?Sym 3.7219 333.12 0.0000 2.000 8 3.000-?Sym 3.7543 330.25 0.0000 2.000 9 1.000-?Sym 4.0006 309.91 0.0614 0.000 10 3.000-?Sym 4.0169 308.66 0.0000 2.000 11 3.000-?Sym 4.1546 298.43 0.0000 2.000 12 3.000-?Sym 4.3327 286.16 0.0000 2.000 13 1.000-?Sym 4.4123 281.00 0.0074 0.000 14 3.000-?Sym 4.4747 277.08 0.0000 2.000 15 3.000-?Sym 4.5747 271.02 0.0000 2.000 16 1.000-?Sym 4.6071 269.12 0.0599 0.000 17 3.000-?Sym 4.6923 264.23 0.0000 2.000 18 3.000-?Sym 4.7151 262.95 0.0000 2.000 19 3.000-?Sym 4.7339 261.91 0.0000 2.000 20 3.000-?Sym 4.7611 260.41 0.0000 2.000 21 3.000-?Sym 4.7792 259.42 0.0000 2.000 22 1.000-?Sym 4.8332 256.52 0.4228 0.000 23 1.000-?Sym 4.8539 255.43 0.0748 0.000 24 3.000-?Sym 4.8704 254.57 0.0000 2.000 25 3.000-?Sym 4.8742 254.37 0.0000 2.000 26 1.000-?Sym 4.9527 250.34 0.1950 0.000 27 1.000-?Sym 5.0882 243.67 0.0083 0.000 28 3.000-?Sym 5.1084 242.71 0.0000 2.000 29 3.000-?Sym 5.1284 241.76 0.0000 2.000 30 3.000-?Sym 5.2522 236.06 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.42D-04 Max=9.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.77D-05 Max=5.59D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.70D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-06 Max=7.37D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.14D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.86D-07 Max=4.98D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-07 Max=4.27D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-07 Max=1.30D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.57D-08 Max=7.28D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.18D-08 Max=4.26D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.57D-09 Max=5.69D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.70D-09 Max=3.11D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.90D-10 Max=7.08D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.79D-10 Max=6.34D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.09D-10 Max=3.16D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.22D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.78D-11 Max=3.51D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.81D-11 Max=2.02D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.92D-11 Max=6.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0639 404.66 0.0000 2.000 2 3.000-?Sym 1.7271 717.89 0.0000 2.000 -1479.14535359 3 1.000-?Sym 3.0777 402.85 0.2344 0.000 4 3.000-?Sym 3.4276 361.72 0.0000 2.000 5 3.000-?Sym 3.5352 350.71 0.0000 2.000 6 1.000-?Sym 3.6933 335.70 0.2590 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 4.0102 309.17 0.0611 0.000 10 3.000-?Sym 4.0199 308.43 0.0000 2.000 11 3.000-?Sym 4.1599 298.05 0.0000 2.000 12 3.000-?Sym 4.3350 286.01 0.0000 2.000 13 1.000-?Sym 4.4182 280.62 0.0070 0.000 14 3.000-?Sym 4.4776 276.90 0.0000 2.000 15 3.000-?Sym 4.5774 270.86 0.0000 2.000 16 1.000-?Sym 4.6133 268.75 0.0611 0.000 17 3.000-?Sym 4.6932 264.18 0.0000 2.000 18 3.000-?Sym 4.7163 262.89 0.0000 2.000 19 3.000-?Sym 4.7354 261.82 0.0000 2.000 20 3.000-?Sym 4.7614 260.39 0.0000 2.000 21 3.000-?Sym 4.7788 259.44 0.0000 2.000 22 1.000-?Sym 4.8361 256.37 0.4389 0.000 23 1.000-?Sym 4.8596 255.13 0.0544 0.000 24 3.000-?Sym 4.8707 254.55 0.0000 2.000 25 3.000-?Sym 4.8783 254.16 0.0000 2.000 26 1.000-?Sym 4.9576 250.09 0.1966 0.000 27 1.000-?Sym 5.0907 243.55 0.0102 0.000 28 3.000-?Sym 5.1096 242.65 0.0000 2.000 29 3.000-?Sym 5.1290 241.73 0.0000 2.000 30 3.000-?Sym 5.2584 235.78 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.00D-04 Max=6.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.39D-04 Max=9.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=2.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=7.92D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.73D-05 Max=5.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.43D-06 Max=7.36D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.13D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.83D-07 Max=5.01D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.80D-07 Max=4.25D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.51D-08 Max=7.25D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.15D-08 Max=4.22D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.50D-09 Max=5.63D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.67D-09 Max=3.09D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.45D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.84D-10 Max=6.98D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.75D-10 Max=6.26D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.07D-10 Max=3.13D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.74D-11 Max=3.49D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.80D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.92D-11 Max=6.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0616 404.97 0.0000 2.000 2 3.000-?Sym 1.7262 718.26 0.0000 2.000 -1479.14535976 3 1.000-?Sym 3.0793 402.64 0.2354 0.000 4 3.000-?Sym 3.4280 361.68 0.0000 2.000 5 3.000-?Sym 3.5337 350.86 0.0000 2.000 6 1.000-?Sym 3.6915 335.87 0.2595 0.000 7 3.000-?Sym 3.7218 333.13 0.0000 2.000 8 3.000-?Sym 3.7540 330.27 0.0000 2.000 9 1.000-?Sym 4.0088 309.28 0.0608 0.000 10 3.000-?Sym 4.0193 308.47 0.0000 2.000 11 3.000-?Sym 4.1600 298.04 0.0000 2.000 12 3.000-?Sym 4.3328 286.16 0.0000 2.000 13 1.000-?Sym 4.4174 280.67 0.0070 0.000 14 3.000-?Sym 4.4774 276.91 0.0000 2.000 15 3.000-?Sym 4.5769 270.89 0.0000 2.000 16 1.000-?Sym 4.6138 268.73 0.0613 0.000 17 3.000-?Sym 4.6931 264.19 0.0000 2.000 18 3.000-?Sym 4.7163 262.88 0.0000 2.000 19 3.000-?Sym 4.7354 261.82 0.0000 2.000 20 3.000-?Sym 4.7617 260.38 0.0000 2.000 21 3.000-?Sym 4.7791 259.43 0.0000 2.000 22 1.000-?Sym 4.8370 256.33 0.4455 0.000 23 1.000-?Sym 4.8615 255.03 0.0492 0.000 24 3.000-?Sym 4.8716 254.50 0.0000 2.000 25 3.000-?Sym 4.8801 254.06 0.0000 2.000 26 1.000-?Sym 4.9581 250.07 0.1959 0.000 27 1.000-?Sym 5.0900 243.59 0.0100 0.000 28 3.000-?Sym 5.1102 242.62 0.0000 2.000 29 3.000-?Sym 5.1292 241.72 0.0000 2.000 30 3.000-?Sym 5.2590 235.76 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.00D-04 Max=6.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.41D-04 Max=9.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=7.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.77D-05 Max=5.56D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.70D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.39D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.13D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-07 Max=4.97D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.81D-07 Max=4.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.53D-08 Max=7.18D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.16D-08 Max=4.25D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.79D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.52D-09 Max=5.66D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.68D-09 Max=3.10D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.84D-10 Max=6.93D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.73D-10 Max=6.21D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.06D-10 Max=3.13D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.73D-11 Max=3.53D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.79D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.93D-11 Max=6.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0589 405.32 0.0000 2.000 2 3.000-?Sym 1.7236 719.32 0.0000 2.000 -1479.14536272 3 1.000-?Sym 3.0828 402.18 0.2365 0.000 4 3.000-?Sym 3.4269 361.79 0.0000 2.000 5 3.000-?Sym 3.5306 351.17 0.0000 2.000 6 1.000-?Sym 3.6898 336.02 0.2602 0.000 7 3.000-?Sym 3.7214 333.17 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 1.000-?Sym 4.0048 309.59 0.0602 0.000 10 3.000-?Sym 4.0178 308.59 0.0000 2.000 11 3.000-?Sym 4.1602 298.03 0.0000 2.000 12 3.000-?Sym 4.3346 286.03 0.0000 2.000 13 1.000-?Sym 4.4148 280.84 0.0071 0.000 14 3.000-?Sym 4.4769 276.94 0.0000 2.000 15 3.000-?Sym 4.5755 270.97 0.0000 2.000 16 1.000-?Sym 4.6121 268.82 0.0605 0.000 17 3.000-?Sym 4.6928 264.20 0.0000 2.000 18 3.000-?Sym 4.7154 262.94 0.0000 2.000 19 3.000-?Sym 4.7347 261.86 0.0000 2.000 20 3.000-?Sym 4.7617 260.38 0.0000 2.000 21 3.000-?Sym 4.7794 259.41 0.0000 2.000 22 1.000-?Sym 4.8357 256.39 0.4511 0.000 23 1.000-?Sym 4.8623 254.99 0.0467 0.000 24 3.000-?Sym 4.8719 254.49 0.0000 2.000 25 3.000-?Sym 4.8813 254.00 0.0000 2.000 26 1.000-?Sym 4.9572 250.11 0.1961 0.000 27 1.000-?Sym 5.0882 243.67 0.0095 0.000 28 3.000-?Sym 5.1111 242.58 0.0000 2.000 29 3.000-?Sym 5.1293 241.72 0.0000 2.000 30 3.000-?Sym 5.2582 235.79 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.00D-04 Max=6.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.44D-04 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=2.67D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.92D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.83D-05 Max=5.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.68D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-06 Max=7.38D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-07 Max=4.85D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.83D-07 Max=4.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.56D-08 Max=7.08D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.17D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.79D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.55D-09 Max=5.72D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.69D-09 Max=3.12D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.46D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.94D-10 Max=7.53D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.85D-10 Max=6.54D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.11D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.70D-11 Max=3.50D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.74D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=6.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0619 404.92 0.0000 2.000 2 3.000-?Sym 1.7274 717.74 0.0000 2.000 -1479.14536337 3 1.000-?Sym 3.0848 401.92 0.2364 0.000 4 3.000-?Sym 3.4288 361.60 0.0000 2.000 5 3.000-?Sym 3.5363 350.61 0.0000 2.000 6 1.000-?Sym 3.6918 335.84 0.2598 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 4.0083 309.32 0.0603 0.000 10 3.000-?Sym 4.0186 308.52 0.0000 2.000 11 3.000-?Sym 4.1607 297.99 0.0000 2.000 12 3.000-?Sym 4.3336 286.10 0.0000 2.000 13 1.000-?Sym 4.4161 280.75 0.0071 0.000 14 3.000-?Sym 4.4775 276.90 0.0000 2.000 15 3.000-?Sym 4.5764 270.92 0.0000 2.000 16 1.000-?Sym 4.6135 268.74 0.0608 0.000 17 3.000-?Sym 4.6931 264.19 0.0000 2.000 18 3.000-?Sym 4.7161 262.89 0.0000 2.000 19 3.000-?Sym 4.7352 261.83 0.0000 2.000 20 3.000-?Sym 4.7617 260.38 0.0000 2.000 21 3.000-?Sym 4.7792 259.43 0.0000 2.000 22 1.000-?Sym 4.8379 256.28 0.4422 0.000 23 1.000-?Sym 4.8621 255.00 0.0550 0.000 24 3.000-?Sym 4.8717 254.50 0.0000 2.000 25 3.000-?Sym 4.8806 254.04 0.0000 2.000 26 1.000-?Sym 4.9578 250.08 0.1955 0.000 27 1.000-?Sym 5.0895 243.61 0.0096 0.000 28 3.000-?Sym 5.1105 242.61 0.0000 2.000 29 3.000-?Sym 5.1293 241.72 0.0000 2.000 30 3.000-?Sym 5.2584 235.79 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.42D-04 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.79D-05 Max=5.56D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.37D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.83D-07 Max=4.87D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-07 Max=4.22D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.53D-08 Max=7.07D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.16D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.79D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.52D-09 Max=5.68D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.67D-09 Max=3.09D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.45D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.83D-10 Max=7.04D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.74D-10 Max=6.26D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.06D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.69D-11 Max=3.52D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.80D-11 Max=1.98D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.90D-11 Max=6.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0625 404.85 0.0000 2.000 2 3.000-?Sym 1.7281 717.47 0.0000 2.000 -1479.14536336 3 1.000-?Sym 3.0860 401.77 0.2367 0.000 4 3.000-?Sym 3.4288 361.59 0.0000 2.000 5 3.000-?Sym 3.5368 350.55 0.0000 2.000 6 1.000-?Sym 3.6923 335.79 0.2600 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 4.0085 309.31 0.0602 0.000 10 3.000-?Sym 4.0186 308.53 0.0000 2.000 11 3.000-?Sym 4.1610 297.96 0.0000 2.000 12 3.000-?Sym 4.3344 286.05 0.0000 2.000 13 1.000-?Sym 4.4161 280.75 0.0071 0.000 14 3.000-?Sym 4.4776 276.90 0.0000 2.000 15 3.000-?Sym 4.5765 270.91 0.0000 2.000 16 1.000-?Sym 4.6135 268.74 0.0606 0.000 17 3.000-?Sym 4.6931 264.18 0.0000 2.000 18 3.000-?Sym 4.7161 262.89 0.0000 2.000 19 3.000-?Sym 4.7352 261.83 0.0000 2.000 20 3.000-?Sym 4.7617 260.38 0.0000 2.000 21 3.000-?Sym 4.7792 259.42 0.0000 2.000 22 1.000-?Sym 4.8380 256.27 0.4420 0.000 23 1.000-?Sym 4.8623 254.99 0.0555 0.000 24 3.000-?Sym 4.8717 254.50 0.0000 2.000 25 3.000-?Sym 4.8807 254.03 0.0000 2.000 26 1.000-?Sym 4.9580 250.07 0.1955 0.000 27 1.000-?Sym 5.0895 243.61 0.0096 0.000 28 3.000-?Sym 5.1105 242.61 0.0000 2.000 29 3.000-?Sym 5.1294 241.71 0.0000 2.000 30 3.000-?Sym 5.2583 235.79 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.43D-04 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.79D-05 Max=5.56D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.36D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.83D-07 Max=4.86D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.81D-07 Max=4.22D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.53D-08 Max=7.06D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.16D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.51D-09 Max=5.68D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.67D-09 Max=3.09D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.45D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.82D-10 Max=6.97D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.72D-10 Max=6.22D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.06D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.20D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.68D-11 Max=3.54D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.81D-11 Max=1.99D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.89D-11 Max=6.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0622 404.88 0.0000 2.000 2 3.000-?Sym 1.7278 717.57 0.0000 2.000 -1479.14536396 3 1.000-?Sym 3.0870 401.63 0.2368 0.000 4 3.000-?Sym 3.4286 361.61 0.0000 2.000 5 3.000-?Sym 3.5368 350.55 0.0000 2.000 6 1.000-?Sym 3.6924 335.79 0.2603 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 4.0080 309.34 0.0600 0.000 10 3.000-?Sym 4.0182 308.56 0.0000 2.000 11 3.000-?Sym 4.1613 297.95 0.0000 2.000 12 3.000-?Sym 4.3350 286.01 0.0000 2.000 13 1.000-?Sym 4.4156 280.79 0.0071 0.000 14 3.000-?Sym 4.4777 276.89 0.0000 2.000 15 3.000-?Sym 4.5766 270.91 0.0000 2.000 16 1.000-?Sym 4.6135 268.74 0.0607 0.000 17 3.000-?Sym 4.6933 264.17 0.0000 2.000 18 3.000-?Sym 4.7162 262.89 0.0000 2.000 19 3.000-?Sym 4.7353 261.83 0.0000 2.000 20 3.000-?Sym 4.7617 260.38 0.0000 2.000 21 3.000-?Sym 4.7792 259.42 0.0000 2.000 22 1.000-?Sym 4.8380 256.27 0.4432 0.000 23 1.000-?Sym 4.8626 254.98 0.0544 0.000 24 3.000-?Sym 4.8716 254.50 0.0000 2.000 25 3.000-?Sym 4.8808 254.03 0.0000 2.000 26 1.000-?Sym 4.9578 250.08 0.1954 0.000 27 1.000-?Sym 5.0893 243.62 0.0095 0.000 28 3.000-?Sym 5.1105 242.60 0.0000 2.000 29 3.000-?Sym 5.1293 241.72 0.0000 2.000 30 3.000-?Sym 5.2582 235.79 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.43D-04 Max=9.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=2.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-04 Max=7.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.80D-05 Max=5.56D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.67D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.82D-07 Max=4.83D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.82D-07 Max=4.22D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.53D-08 Max=7.04D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.16D-08 Max=4.31D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.78D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.51D-09 Max=5.69D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.67D-09 Max=3.10D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.45D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.84D-10 Max=7.14D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.75D-10 Max=6.32D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.07D-10 Max=3.09D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.70D-11 Max=3.49D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.79D-11 Max=1.97D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.91D-11 Max=6.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0695 403.92 0.0000 2.000 2 3.000-?Sym 1.7349 714.66 0.0000 2.000 -1479.14535600 3 1.000-?Sym 3.0890 401.37 0.2381 0.000 4 3.000-?Sym 3.4304 361.43 0.0000 2.000 5 3.000-?Sym 3.5435 349.89 0.0000 2.000 6 1.000-?Sym 3.6984 335.24 0.2599 0.000 7 3.000-?Sym 3.7221 333.10 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 4.0152 308.79 0.0596 0.000 10 3.000-?Sym 4.0196 308.45 0.0000 2.000 11 3.000-?Sym 4.1628 297.84 0.0000 2.000 12 3.000-?Sym 4.3327 286.16 0.0000 2.000 13 1.000-?Sym 4.4192 280.56 0.0069 0.000 14 3.000-?Sym 4.4797 276.77 0.0000 2.000 15 3.000-?Sym 4.5792 270.75 0.0000 2.000 16 1.000-?Sym 4.6171 268.53 0.0625 0.000 17 3.000-?Sym 4.6941 264.13 0.0000 2.000 18 3.000-?Sym 4.7182 262.78 0.0000 2.000 19 3.000-?Sym 4.7364 261.77 0.0000 2.000 20 3.000-?Sym 4.7621 260.35 0.0000 2.000 21 3.000-?Sym 4.7791 259.43 0.0000 2.000 22 1.000-?Sym 4.8407 256.13 0.4461 0.000 23 1.000-?Sym 4.8647 254.87 0.0476 0.000 24 3.000-?Sym 4.8723 254.47 0.0000 2.000 25 3.000-?Sym 4.8827 253.92 0.0000 2.000 26 1.000-?Sym 4.9605 249.94 0.1961 0.000 27 1.000-?Sym 5.0921 243.48 0.0104 0.000 28 3.000-?Sym 5.1106 242.60 0.0000 2.000 29 3.000-?Sym 5.1295 241.71 0.0000 2.000 30 3.000-?Sym 5.2613 235.65 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=7.99D-04 Max=6.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.40D-04 Max=9.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=2.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=7.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.74D-05 Max=5.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.42D-06 Max=7.35D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.49D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.80D-07 Max=4.92D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.79D-07 Max=4.20D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-07 Max=1.30D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.48D-08 Max=7.08D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.13D-08 Max=4.26D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.77D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.45D-09 Max=5.62D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.64D-09 Max=3.05D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.45D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.78D-10 Max=7.01D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.72D-10 Max=6.26D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.06D-10 Max=3.08D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.71D-11 Max=3.51D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.80D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.90D-11 Max=6.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.9890 414.81 0.0000 2.000 2 3.000-?Sym 1.6342 758.67 0.0000 2.000 -1479.14524802 3 1.000-?Sym 3.0284 409.41 0.2202 0.000 4 3.000-?Sym 3.4066 363.95 0.0000 2.000 5 3.000-?Sym 3.4607 358.26 0.0000 2.000 6 1.000-?Sym 3.6325 341.32 0.2596 0.000 7 3.000-?Sym 3.7201 333.28 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 1.000-?Sym 3.9405 314.64 0.0649 0.000 10 3.000-?Sym 3.9985 310.08 0.0000 2.000 11 3.000-?Sym 4.1384 299.60 0.0000 2.000 12 3.000-?Sym 4.3334 286.11 0.0000 2.000 13 1.000-?Sym 4.3761 283.32 0.0085 0.000 14 3.000-?Sym 4.4656 277.65 0.0000 2.000 15 3.000-?Sym 4.5579 272.02 0.0000 2.000 16 1.000-?Sym 4.5858 270.36 0.0607 0.000 17 3.000-?Sym 4.6842 264.69 0.0000 2.000 18 3.000-?Sym 4.7070 263.40 0.0000 2.000 19 3.000-?Sym 4.7302 262.11 0.0000 2.000 20 3.000-?Sym 4.7592 260.51 0.0000 2.000 21 3.000-?Sym 4.7784 259.47 0.0000 2.000 22 1.000-?Sym 4.8087 257.83 0.4564 0.000 23 1.000-?Sym 4.8387 256.24 0.0545 0.000 24 3.000-?Sym 4.8576 255.24 0.0000 2.000 25 3.000-?Sym 4.8673 254.73 0.0000 2.000 26 1.000-?Sym 4.9289 251.54 0.1882 0.000 27 1.000-?Sym 5.0683 244.63 0.0055 0.000 28 3.000-?Sym 5.1053 242.85 0.0000 2.000 29 3.000-?Sym 5.1252 241.91 0.0000 2.000 30 3.000-?Sym 5.2332 236.92 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.11D-04 Max=7.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.72D-04 Max=9.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-04 Max=2.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-04 Max=8.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.43D-05 Max=5.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.83D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.52D-06 Max=7.03D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-06 Max=1.61D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-06 Max=1.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.93D-07 Max=4.30D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.06D-07 Max=4.46D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.94D-07 Max=1.48D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.10D-08 Max=7.43D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.48D-08 Max=4.55D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.95D-08 Max=9.81D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.32D-09 Max=6.32D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.07D-09 Max=3.61D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.59D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.69D-10 Max=8.36D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.22D-10 Max=7.09D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.31D-10 Max=3.49D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.30D-10 Max=1.26D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.89D-11 Max=4.17D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.65D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.03D-11 Max=5.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0437 407.35 0.0000 2.000 2 3.000-?Sym 1.7036 727.78 0.0000 2.000 -1479.14536937 3 1.000-?Sym 3.0693 403.94 0.2314 0.000 4 3.000-?Sym 3.4235 362.15 0.0000 2.000 5 3.000-?Sym 3.5162 352.61 0.0000 2.000 6 1.000-?Sym 3.6772 337.17 0.2599 0.000 7 3.000-?Sym 3.7215 333.15 0.0000 2.000 8 3.000-?Sym 3.7540 330.27 0.0000 2.000 9 1.000-?Sym 3.9916 310.61 0.0618 0.000 10 3.000-?Sym 4.0142 308.87 0.0000 2.000 11 3.000-?Sym 4.1557 298.35 0.0000 2.000 12 3.000-?Sym 4.3331 286.13 0.0000 2.000 13 1.000-?Sym 4.4065 281.36 0.0074 0.000 14 3.000-?Sym 4.4746 277.08 0.0000 2.000 15 3.000-?Sym 4.5725 271.15 0.0000 2.000 16 1.000-?Sym 4.6076 269.09 0.0615 0.000 17 3.000-?Sym 4.6916 264.27 0.0000 2.000 18 3.000-?Sym 4.7139 263.02 0.0000 2.000 19 3.000-?Sym 4.7344 261.88 0.0000 2.000 20 3.000-?Sym 4.7608 260.42 0.0000 2.000 21 3.000-?Sym 4.7788 259.45 0.0000 2.000 22 1.000-?Sym 4.8307 256.66 0.4466 0.000 23 1.000-?Sym 4.8563 255.30 0.0526 0.000 24 3.000-?Sym 4.8698 254.60 0.0000 2.000 25 3.000-?Sym 4.8750 254.33 0.0000 2.000 26 1.000-?Sym 4.9513 250.41 0.1941 0.000 27 1.000-?Sym 5.0840 243.87 0.0084 0.000 28 3.000-?Sym 5.1090 242.68 0.0000 2.000 29 3.000-?Sym 5.1281 241.78 0.0000 2.000 30 3.000-?Sym 5.2526 236.04 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.02D-04 Max=6.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.50D-04 Max=9.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=8.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.96D-05 Max=5.66D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.47D-06 Max=7.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.90D-07 Max=4.74D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.89D-07 Max=4.28D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.39D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.68D-08 Max=7.04D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.25D-08 Max=4.39D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.83D-08 Max=9.89D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.72D-09 Max=5.85D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.77D-09 Max=3.23D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.48D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.00D-10 Max=7.19D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.80D-10 Max=6.32D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.09D-10 Max=3.19D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.14D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.69D-11 Max=3.64D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.75D-11 Max=1.90D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.00D-11 Max=6.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0523 406.20 0.0000 2.000 2 3.000-?Sym 1.7117 724.35 0.0000 2.000 -1479.14537295 3 1.000-?Sym 3.0763 403.03 0.2342 0.000 4 3.000-?Sym 3.4247 362.03 0.0000 2.000 5 3.000-?Sym 3.5237 351.85 0.0000 2.000 6 1.000-?Sym 3.6843 336.52 0.2607 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7540 330.27 0.0000 2.000 9 1.000-?Sym 3.9992 310.02 0.0608 0.000 10 3.000-?Sym 4.0147 308.82 0.0000 2.000 11 3.000-?Sym 4.1590 298.11 0.0000 2.000 12 3.000-?Sym 4.3335 286.11 0.0000 2.000 13 1.000-?Sym 4.4091 281.20 0.0073 0.000 14 3.000-?Sym 4.4765 276.97 0.0000 2.000 15 3.000-?Sym 4.5743 271.05 0.0000 2.000 16 1.000-?Sym 4.6111 268.88 0.0621 0.000 17 3.000-?Sym 4.6926 264.21 0.0000 2.000 18 3.000-?Sym 4.7153 262.94 0.0000 2.000 19 3.000-?Sym 4.7351 261.84 0.0000 2.000 20 3.000-?Sym 4.7615 260.39 0.0000 2.000 21 3.000-?Sym 4.7790 259.43 0.0000 2.000 22 1.000-?Sym 4.8333 256.52 0.4549 0.000 23 1.000-?Sym 4.8604 255.09 0.0436 0.000 24 3.000-?Sym 4.8704 254.56 0.0000 2.000 25 3.000-?Sym 4.8787 254.13 0.0000 2.000 26 1.000-?Sym 4.9544 250.25 0.1952 0.000 27 1.000-?Sym 5.0858 243.78 0.0090 0.000 28 3.000-?Sym 5.1101 242.63 0.0000 2.000 29 3.000-?Sym 5.1287 241.74 0.0000 2.000 30 3.000-?Sym 5.2559 235.90 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.94D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.48D-04 Max=9.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-04 Max=2.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=7.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.93D-05 Max=5.62D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.70D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-06 Max=7.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.88D-07 Max=4.74D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.87D-07 Max=4.25D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.63D-08 Max=6.98D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.22D-08 Max=4.38D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.82D-08 Max=9.87D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.66D-09 Max=5.80D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.74D-09 Max=3.20D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.96D-10 Max=7.30D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.80D-10 Max=6.38D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.09D-10 Max=3.14D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.10D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.68D-11 Max=3.58D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.76D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.91D-11 Max=6.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0476 406.83 0.0000 2.000 2 3.000-?Sym 1.7077 726.05 0.0000 2.000 -1479.14537449 3 1.000-?Sym 3.0767 402.98 0.2336 0.000 4 3.000-?Sym 3.4243 362.07 0.0000 2.000 5 3.000-?Sym 3.5212 352.10 0.0000 2.000 6 1.000-?Sym 3.6806 336.86 0.2619 0.000 7 3.000-?Sym 3.7216 333.15 0.0000 2.000 8 3.000-?Sym 3.7540 330.27 0.0000 2.000 9 1.000-?Sym 3.9960 310.27 0.0608 0.000 10 3.000-?Sym 4.0126 308.99 0.0000 2.000 11 3.000-?Sym 4.1581 298.17 0.0000 2.000 12 3.000-?Sym 4.3330 286.14 0.0000 2.000 13 1.000-?Sym 4.4060 281.40 0.0074 0.000 14 3.000-?Sym 4.4753 277.04 0.0000 2.000 15 3.000-?Sym 4.5729 271.13 0.0000 2.000 16 1.000-?Sym 4.6098 268.96 0.0622 0.000 17 3.000-?Sym 4.6922 264.23 0.0000 2.000 18 3.000-?Sym 4.7146 262.98 0.0000 2.000 19 3.000-?Sym 4.7347 261.86 0.0000 2.000 20 3.000-?Sym 4.7614 260.39 0.0000 2.000 21 3.000-?Sym 4.7789 259.44 0.0000 2.000 22 1.000-?Sym 4.8327 256.55 0.4544 0.000 23 1.000-?Sym 4.8598 255.12 0.0464 0.000 24 3.000-?Sym 4.8702 254.57 0.0000 2.000 25 3.000-?Sym 4.8781 254.16 0.0000 2.000 26 1.000-?Sym 4.9529 250.33 0.1937 0.000 27 1.000-?Sym 5.0840 243.87 0.0085 0.000 28 3.000-?Sym 5.1099 242.64 0.0000 2.000 29 3.000-?Sym 5.1288 241.74 0.0000 2.000 30 3.000-?Sym 5.2547 235.95 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.51D-04 Max=9.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.70D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=8.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.98D-05 Max=5.64D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-06 Max=7.29D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.10D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.87D-07 Max=4.64D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.88D-07 Max=4.25D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.39D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.66D-08 Max=6.94D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.24D-08 Max=4.42D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.82D-08 Max=9.82D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.70D-09 Max=5.86D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.76D-09 Max=3.23D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.48D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.02D-10 Max=7.60D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.87D-10 Max=6.55D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.12D-10 Max=3.13D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.66D-11 Max=3.63D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.74D-11 Max=1.87D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.97D-11 Max=6.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0537 406.01 0.0000 2.000 2 3.000-?Sym 1.7164 722.35 0.0000 2.000 -1479.14537331 3 1.000-?Sym 3.0801 402.54 0.2347 0.000 4 3.000-?Sym 3.4263 361.86 0.0000 2.000 5 3.000-?Sym 3.5272 351.51 0.0000 2.000 6 1.000-?Sym 3.6854 336.42 0.2613 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7540 330.28 0.0000 2.000 9 1.000-?Sym 4.0014 309.85 0.0606 0.000 10 3.000-?Sym 4.0149 308.81 0.0000 2.000 11 3.000-?Sym 4.1590 298.11 0.0000 2.000 12 3.000-?Sym 4.3338 286.09 0.0000 2.000 13 1.000-?Sym 4.4100 281.14 0.0072 0.000 14 3.000-?Sym 4.4764 276.97 0.0000 2.000 15 3.000-?Sym 4.5744 271.04 0.0000 2.000 16 1.000-?Sym 4.6111 268.88 0.0617 0.000 17 3.000-?Sym 4.6926 264.21 0.0000 2.000 18 3.000-?Sym 4.7154 262.94 0.0000 2.000 19 3.000-?Sym 4.7349 261.85 0.0000 2.000 20 3.000-?Sym 4.7615 260.39 0.0000 2.000 21 3.000-?Sym 4.7790 259.44 0.0000 2.000 22 1.000-?Sym 4.8350 256.43 0.4481 0.000 23 1.000-?Sym 4.8605 255.08 0.0510 0.000 24 3.000-?Sym 4.8710 254.54 0.0000 2.000 25 3.000-?Sym 4.8790 254.12 0.0000 2.000 26 1.000-?Sym 4.9550 250.22 0.1943 0.000 27 1.000-?Sym 5.0864 243.76 0.0089 0.000 28 3.000-?Sym 5.1101 242.63 0.0000 2.000 29 3.000-?Sym 5.1291 241.73 0.0000 2.000 30 3.000-?Sym 5.2563 235.88 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.47D-04 Max=9.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=7.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.90D-05 Max=5.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.32D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-07 Max=4.74D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.85D-07 Max=4.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-07 Max=1.36D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.60D-08 Max=7.01D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.21D-08 Max=4.36D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.81D-08 Max=9.97D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.62D-09 Max=5.79D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.72D-09 Max=3.18D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.96D-10 Max=7.50D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.84D-10 Max=6.51D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.11D-10 Max=3.11D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.66D-11 Max=3.56D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.73D-11 Max=1.90D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.90D-11 Max=6.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0210 410.41 0.0000 2.000 2 3.000-?Sym 1.6825 736.91 0.0000 2.000 -1479.14534936 3 1.000-?Sym 3.0734 403.41 0.2290 0.000 4 3.000-?Sym 3.4230 362.21 0.0000 2.000 5 3.000-?Sym 3.5049 353.75 0.0000 2.000 6 1.000-?Sym 3.6573 339.00 0.2688 0.000 7 3.000-?Sym 3.7209 333.21 0.0000 2.000 8 3.000-?Sym 3.7535 330.32 0.0000 2.000 9 1.000-?Sym 3.9779 311.69 0.0609 0.000 10 3.000-?Sym 3.9966 310.23 0.0000 2.000 11 3.000-?Sym 4.1486 298.86 0.0000 2.000 12 3.000-?Sym 4.3338 286.09 0.0000 2.000 13 1.000-?Sym 4.3843 282.79 0.0078 0.000 14 3.000-?Sym 4.4694 277.41 0.0000 2.000 15 3.000-?Sym 4.5613 271.82 0.0000 2.000 16 1.000-?Sym 4.5949 269.83 0.0604 0.000 17 3.000-?Sym 4.6882 264.46 0.0000 2.000 18 3.000-?Sym 4.7104 263.21 0.0000 2.000 19 3.000-?Sym 4.7299 262.13 0.0000 2.000 20 3.000-?Sym 4.7603 260.45 0.0000 2.000 21 3.000-?Sym 4.7773 259.53 0.0000 2.000 22 1.000-?Sym 4.8261 256.91 0.4015 0.000 23 1.000-?Sym 4.8498 255.65 0.1148 0.000 24 3.000-?Sym 4.8679 254.70 0.0000 2.000 25 3.000-?Sym 4.8700 254.59 0.0000 2.000 26 1.000-?Sym 4.9413 250.92 0.1840 0.000 27 1.000-?Sym 5.0745 244.33 0.0054 0.000 28 3.000-?Sym 5.1079 242.73 0.0000 2.000 29 3.000-?Sym 5.1298 241.69 0.0000 2.000 30 3.000-?Sym 5.2442 236.42 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.04D-04 Max=7.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.64D-04 Max=9.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.17D-04 Max=2.76D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=8.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.22D-05 Max=5.73D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.77D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.42D-06 Max=6.86D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.03D-06 Max=1.44D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.67D-06 Max=1.75D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.78D-07 Max=4.13D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.92D-07 Max=4.30D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.77D-08 Max=7.04D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.33D-08 Max=4.58D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.86D-08 Max=9.91D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.92D-09 Max=6.17D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.87D-09 Max=3.44D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.54D-09 Max=1.23D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.59D-10 Max=1.01D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.43D-10 Max=7.75D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.32D-10 Max=2.94D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.24D-10 Max=9.76D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.53D-11 Max=3.92D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.59D-11 Max=1.61D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.08D-11 Max=4.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0396 407.90 0.0000 2.000 2 3.000-?Sym 1.7006 729.04 0.0000 2.000 -1479.14537497 3 1.000-?Sym 3.0762 403.04 0.2322 0.000 4 3.000-?Sym 3.4241 362.10 0.0000 2.000 5 3.000-?Sym 3.5164 352.59 0.0000 2.000 6 1.000-?Sym 3.6736 337.50 0.2642 0.000 7 3.000-?Sym 3.7214 333.17 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 1.000-?Sym 3.9907 310.68 0.0609 0.000 10 3.000-?Sym 4.0077 309.36 0.0000 2.000 11 3.000-?Sym 4.1553 298.38 0.0000 2.000 12 3.000-?Sym 4.3335 286.11 0.0000 2.000 13 1.000-?Sym 4.3994 281.82 0.0075 0.000 14 3.000-?Sym 4.4735 277.15 0.0000 2.000 15 3.000-?Sym 4.5693 271.34 0.0000 2.000 16 1.000-?Sym 4.6053 269.22 0.0616 0.000 17 3.000-?Sym 4.6911 264.30 0.0000 2.000 18 3.000-?Sym 4.7133 263.05 0.0000 2.000 19 3.000-?Sym 4.7332 261.95 0.0000 2.000 20 3.000-?Sym 4.7611 260.41 0.0000 2.000 21 3.000-?Sym 4.7783 259.47 0.0000 2.000 22 1.000-?Sym 4.8312 256.63 0.4421 0.000 23 1.000-?Sym 4.8566 255.29 0.0638 0.000 24 3.000-?Sym 4.8696 254.61 0.0000 2.000 25 3.000-?Sym 4.8756 254.29 0.0000 2.000 26 1.000-?Sym 4.9494 250.50 0.1907 0.000 27 1.000-?Sym 5.0811 244.01 0.0073 0.000 28 3.000-?Sym 5.1093 242.66 0.0000 2.000 29 3.000-?Sym 5.1291 241.73 0.0000 2.000 30 3.000-?Sym 5.2516 236.09 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.02D-04 Max=6.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.55D-04 Max=9.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.14D-04 Max=2.72D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=8.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.05D-05 Max=5.67D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.73D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.16D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.08D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-07 Max=4.48D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.89D-07 Max=4.27D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.69D-08 Max=6.92D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.27D-08 Max=4.47D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.83D-08 Max=9.82D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.76D-09 Max=5.95D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.79D-09 Max=3.30D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.49D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.16D-10 Max=8.25D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.01D-10 Max=6.90D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.17D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.22D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.62D-11 Max=3.72D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.72D-11 Max=1.77D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.14D-11 Max=5.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0567 405.61 0.0000 2.000 2 3.000-?Sym 1.7195 721.06 0.0000 2.000 -1479.14537022 3 1.000-?Sym 3.0811 402.41 0.2350 0.000 4 3.000-?Sym 3.4267 361.82 0.0000 2.000 5 3.000-?Sym 3.5306 351.17 0.0000 2.000 6 1.000-?Sym 3.6878 336.20 0.2610 0.000 7 3.000-?Sym 3.7218 333.13 0.0000 2.000 8 3.000-?Sym 3.7540 330.28 0.0000 2.000 9 1.000-?Sym 4.0040 309.65 0.0604 0.000 10 3.000-?Sym 4.0156 308.75 0.0000 2.000 11 3.000-?Sym 4.1594 298.08 0.0000 2.000 12 3.000-?Sym 4.3339 286.08 0.0000 2.000 13 1.000-?Sym 4.4116 281.04 0.0071 0.000 14 3.000-?Sym 4.4767 276.95 0.0000 2.000 15 3.000-?Sym 4.5751 271.00 0.0000 2.000 16 1.000-?Sym 4.6115 268.86 0.0617 0.000 17 3.000-?Sym 4.6929 264.20 0.0000 2.000 18 3.000-?Sym 4.7158 262.91 0.0000 2.000 19 3.000-?Sym 4.7350 261.85 0.0000 2.000 20 3.000-?Sym 4.7615 260.39 0.0000 2.000 21 3.000-?Sym 4.7789 259.44 0.0000 2.000 22 1.000-?Sym 4.8353 256.42 0.4445 0.000 23 1.000-?Sym 4.8603 255.10 0.0531 0.000 24 3.000-?Sym 4.8710 254.54 0.0000 2.000 25 3.000-?Sym 4.8789 254.12 0.0000 2.000 26 1.000-?Sym 4.9559 250.18 0.1948 0.000 27 1.000-?Sym 5.0873 243.71 0.0092 0.000 28 3.000-?Sym 5.1102 242.62 0.0000 2.000 29 3.000-?Sym 5.1291 241.72 0.0000 2.000 30 3.000-?Sym 5.2571 235.84 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.00D-04 Max=6.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.45D-04 Max=9.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=7.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.86D-05 Max=5.59D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-07 Max=4.78D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-07 Max=4.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-07 Max=1.35D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.58D-08 Max=7.03D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.19D-08 Max=4.34D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.80D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.59D-09 Max=5.76D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.71D-09 Max=3.15D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.94D-10 Max=7.52D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.84D-10 Max=6.53D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.11D-10 Max=3.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.67D-11 Max=3.54D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.72D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.86D-11 Max=6.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0268 409.62 0.0000 2.000 2 3.000-?Sym 1.6765 739.52 0.0000 2.000 -1479.14528403 3 1.000-?Sym 3.0662 404.36 0.2273 0.000 4 3.000-?Sym 3.4164 362.91 0.0000 2.000 5 3.000-?Sym 3.5069 353.54 0.0000 2.000 6 1.000-?Sym 3.6630 338.48 0.2657 0.000 7 3.000-?Sym 3.7184 333.43 0.0000 2.000 8 3.000-?Sym 3.7534 330.32 0.0000 2.000 9 1.000-?Sym 3.9774 311.72 0.0606 0.000 10 3.000-?Sym 3.9986 310.07 0.0000 2.000 11 3.000-?Sym 4.1503 298.74 0.0000 2.000 12 3.000-?Sym 4.3401 285.67 0.0000 2.000 13 1.000-?Sym 4.3862 282.67 0.0078 0.000 14 3.000-?Sym 4.4690 277.43 0.0000 2.000 15 3.000-?Sym 4.5613 271.82 0.0000 2.000 16 1.000-?Sym 4.5900 270.12 0.0583 0.000 17 3.000-?Sym 4.6887 264.43 0.0000 2.000 18 3.000-?Sym 4.7088 263.30 0.0000 2.000 19 3.000-?Sym 4.7289 262.18 0.0000 2.000 20 3.000-?Sym 4.7588 260.54 0.0000 2.000 21 3.000-?Sym 4.7766 259.57 0.0000 2.000 22 1.000-?Sym 4.8163 257.43 0.3912 0.000 23 1.000-?Sym 4.8431 256.00 0.1178 0.000 24 3.000-?Sym 4.8626 254.97 0.0000 2.000 25 3.000-?Sym 4.8684 254.67 0.0000 2.000 26 1.000-?Sym 4.9436 250.80 0.1902 0.000 27 1.000-?Sym 5.0741 244.35 0.0072 0.000 28 3.000-?Sym 5.1105 242.61 0.0000 2.000 29 3.000-?Sym 5.1293 241.72 0.0000 2.000 30 3.000-?Sym 5.2460 236.34 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.06D-04 Max=7.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.62D-04 Max=9.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.17D-04 Max=2.77D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=8.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.21D-05 Max=5.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.77D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.49D-06 Max=7.13D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.70D-06 Max=1.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.87D-07 Max=4.26D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.96D-07 Max=4.33D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.90D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.80D-08 Max=7.05D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.34D-08 Max=4.55D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.88D-08 Max=9.81D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.94D-09 Max=6.05D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.87D-09 Max=3.44D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.52D-09 Max=1.16D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.34D-10 Max=8.46D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.09D-10 Max=7.03D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.21D-10 Max=3.20D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.23D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.60D-11 Max=3.88D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.57D-11 Max=1.67D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.21D-11 Max=5.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0418 407.60 0.0000 2.000 2 3.000-?Sym 1.6996 729.48 0.0000 2.000 -1479.14537165 3 1.000-?Sym 3.0743 403.29 0.2318 0.000 4 3.000-?Sym 3.4224 362.27 0.0000 2.000 5 3.000-?Sym 3.5173 352.49 0.0000 2.000 6 1.000-?Sym 3.6757 337.31 0.2633 0.000 7 3.000-?Sym 3.7212 333.18 0.0000 2.000 8 3.000-?Sym 3.7540 330.28 0.0000 2.000 9 1.000-?Sym 3.9912 310.64 0.0608 0.000 10 3.000-?Sym 4.0084 309.31 0.0000 2.000 11 3.000-?Sym 4.1559 298.34 0.0000 2.000 12 3.000-?Sym 4.3353 285.99 0.0000 2.000 13 1.000-?Sym 4.4002 281.77 0.0075 0.000 14 3.000-?Sym 4.4736 277.15 0.0000 2.000 15 3.000-?Sym 4.5695 271.33 0.0000 2.000 16 1.000-?Sym 4.6041 269.29 0.0610 0.000 17 3.000-?Sym 4.6913 264.29 0.0000 2.000 18 3.000-?Sym 4.7131 263.06 0.0000 2.000 19 3.000-?Sym 4.7330 261.96 0.0000 2.000 20 3.000-?Sym 4.7608 260.43 0.0000 2.000 21 3.000-?Sym 4.7783 259.47 0.0000 2.000 22 1.000-?Sym 4.8286 256.77 0.4377 0.000 23 1.000-?Sym 4.8549 255.38 0.0659 0.000 24 3.000-?Sym 4.8690 254.64 0.0000 2.000 25 3.000-?Sym 4.8745 254.35 0.0000 2.000 26 1.000-?Sym 4.9503 250.46 0.1925 0.000 27 1.000-?Sym 5.0812 244.00 0.0080 0.000 28 3.000-?Sym 5.1101 242.63 0.0000 2.000 29 3.000-?Sym 5.1290 241.73 0.0000 2.000 30 3.000-?Sym 5.2523 236.06 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.03D-04 Max=6.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.54D-04 Max=9.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.14D-04 Max=2.72D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-04 Max=8.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.04D-05 Max=5.66D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.73D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.46D-06 Max=7.24D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.09D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.87D-07 Max=4.53D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-07 Max=4.27D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.70D-08 Max=6.93D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.27D-08 Max=4.46D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.84D-08 Max=9.79D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.76D-09 Max=5.92D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.79D-09 Max=3.29D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.49D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.11D-10 Max=7.93D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.94D-10 Max=6.73D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.15D-10 Max=3.14D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.63D-11 Max=3.70D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.69D-11 Max=1.80D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.05D-11 Max=6.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0459 407.06 0.0000 2.000 2 3.000-?Sym 1.7065 726.55 0.0000 2.000 -1479.14537664 3 1.000-?Sym 3.0770 402.94 0.2331 0.000 4 3.000-?Sym 3.4244 362.06 0.0000 2.000 5 3.000-?Sym 3.5209 352.14 0.0000 2.000 6 1.000-?Sym 3.6789 337.01 0.2628 0.000 7 3.000-?Sym 3.7215 333.15 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 3.9952 310.33 0.0607 0.000 10 3.000-?Sym 4.0108 309.13 0.0000 2.000 11 3.000-?Sym 4.1570 298.26 0.0000 2.000 12 3.000-?Sym 4.3340 286.07 0.0000 2.000 13 1.000-?Sym 4.4038 281.54 0.0074 0.000 14 3.000-?Sym 4.4747 277.08 0.0000 2.000 15 3.000-?Sym 4.5714 271.22 0.0000 2.000 16 1.000-?Sym 4.6074 269.10 0.0616 0.000 17 3.000-?Sym 4.6918 264.26 0.0000 2.000 18 3.000-?Sym 4.7141 263.01 0.0000 2.000 19 3.000-?Sym 4.7339 261.91 0.0000 2.000 20 3.000-?Sym 4.7612 260.41 0.0000 2.000 21 3.000-?Sym 4.7786 259.46 0.0000 2.000 22 1.000-?Sym 4.8320 256.59 0.4443 0.000 23 1.000-?Sym 4.8577 255.23 0.0581 0.000 24 3.000-?Sym 4.8700 254.59 0.0000 2.000 25 3.000-?Sym 4.8766 254.24 0.0000 2.000 26 1.000-?Sym 4.9519 250.38 0.1927 0.000 27 1.000-?Sym 5.0832 243.91 0.0081 0.000 28 3.000-?Sym 5.1098 242.64 0.0000 2.000 29 3.000-?Sym 5.1291 241.73 0.0000 2.000 30 3.000-?Sym 5.2537 235.99 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.02D-04 Max=6.96D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.51D-04 Max=9.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.13D-04 Max=2.71D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-04 Max=8.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=5.64D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.10D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.86D-07 Max=4.60D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.88D-07 Max=4.26D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.39D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.66D-08 Max=6.95D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.25D-08 Max=4.43D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.82D-08 Max=9.86D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.71D-09 Max=5.88D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.76D-09 Max=3.25D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.48D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.07D-10 Max=7.88D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.92D-10 Max=6.70D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.14D-10 Max=3.11D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.06D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.64D-11 Max=3.65D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.71D-11 Max=1.83D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.96D-11 Max=6.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0523 406.20 0.0000 2.000 2 3.000-?Sym 1.7152 722.87 0.0000 2.000 -1479.14537433 3 1.000-?Sym 3.0810 402.42 0.2349 0.000 4 3.000-?Sym 3.4263 361.86 0.0000 2.000 5 3.000-?Sym 3.5273 351.50 0.0000 2.000 6 1.000-?Sym 3.6843 336.52 0.2616 0.000 7 3.000-?Sym 3.7217 333.14 0.0000 2.000 8 3.000-?Sym 3.7539 330.28 0.0000 2.000 9 1.000-?Sym 4.0000 309.96 0.0602 0.000 10 3.000-?Sym 4.0136 308.91 0.0000 2.000 11 3.000-?Sym 4.1585 298.15 0.0000 2.000 12 3.000-?Sym 4.3338 286.09 0.0000 2.000 13 1.000-?Sym 4.4081 281.26 0.0073 0.000 14 3.000-?Sym 4.4761 276.99 0.0000 2.000 15 3.000-?Sym 4.5739 271.07 0.0000 2.000 16 1.000-?Sym 4.6095 268.98 0.0610 0.000 17 3.000-?Sym 4.6926 264.21 0.0000 2.000 18 3.000-?Sym 4.7151 262.95 0.0000 2.000 19 3.000-?Sym 4.7345 261.88 0.0000 2.000 20 3.000-?Sym 4.7616 260.39 0.0000 2.000 21 3.000-?Sym 4.7789 259.44 0.0000 2.000 22 1.000-?Sym 4.8343 256.47 0.4444 0.000 23 1.000-?Sym 4.8593 255.15 0.0566 0.000 24 3.000-?Sym 4.8712 254.52 0.0000 2.000 25 3.000-?Sym 4.8782 254.16 0.0000 2.000 26 1.000-?Sym 4.9544 250.25 0.1941 0.000 27 1.000-?Sym 5.0860 243.78 0.0085 0.000 28 3.000-?Sym 5.1102 242.62 0.0000 2.000 29 3.000-?Sym 5.1291 241.73 0.0000 2.000 30 3.000-?Sym 5.2556 235.91 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.01D-04 Max=6.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.48D-04 Max=9.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.11D-04 Max=2.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.04D-04 Max=7.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.91D-05 Max=5.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.70D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.30D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.11D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.85D-07 Max=4.70D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.85D-07 Max=4.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.60D-08 Max=6.98D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.21D-08 Max=4.38D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.81D-08 Max=9.91D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.62D-09 Max=5.79D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.72D-09 Max=3.18D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.47D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.94D-10 Max=7.40D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.81D-10 Max=6.44D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.09D-10 Max=3.12D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.08D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.65D-11 Max=3.57D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.71D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=1.88D-11 Max=6.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0382 408.08 0.0000 2.000 2 3.000-?Sym 1.6972 730.52 0.0000 2.000 -1479.14537973 3 1.000-?Sym 3.0734 403.42 0.2320 0.000 4 3.000-?Sym 3.4232 362.19 0.0000 2.000 5 3.000-?Sym 3.5148 352.75 0.0000 2.000 6 1.000-?Sym 3.6725 337.60 0.2631 0.000 7 3.000-?Sym 3.7215 333.16 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 1.000-?Sym 3.9884 310.86 0.0606 0.000 10 3.000-?Sym 4.0079 309.35 0.0000 2.000 11 3.000-?Sym 4.1541 298.46 0.0000 2.000 12 3.000-?Sym 4.3337 286.09 0.0000 2.000 13 1.000-?Sym 4.3981 281.90 0.0077 0.000 14 3.000-?Sym 4.4735 277.15 0.0000 2.000 15 3.000-?Sym 4.5691 271.36 0.0000 2.000 16 1.000-?Sym 4.6032 269.34 0.0609 0.000 17 3.000-?Sym 4.6910 264.30 0.0000 2.000 18 3.000-?Sym 4.7130 263.07 0.0000 2.000 19 3.000-?Sym 4.7328 261.97 0.0000 2.000 20 3.000-?Sym 4.7610 260.42 0.0000 2.000 21 3.000-?Sym 4.7784 259.47 0.0000 2.000 22 1.000-?Sym 4.8292 256.74 0.4388 0.000 23 1.000-?Sym 4.8543 255.41 0.0672 0.000 24 3.000-?Sym 4.8696 254.61 0.0000 2.000 25 3.000-?Sym 4.8740 254.38 0.0000 2.000 26 1.000-?Sym 4.9485 250.55 0.1915 0.000 27 1.000-?Sym 5.0809 244.02 0.0071 0.000 28 3.000-?Sym 5.1093 242.67 0.0000 2.000 29 3.000-?Sym 5.1288 241.74 0.0000 2.000 30 3.000-?Sym 5.2505 236.14 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.03D-04 Max=6.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.55D-04 Max=9.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.14D-04 Max=2.73D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.07D-04 Max=8.08D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=5.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.73D-05 Max=1.76D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.44D-06 Max=7.19D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.08D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.68D-06 Max=1.82D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.86D-07 Max=4.48D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.90D-07 Max=4.27D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.71D-08 Max=6.94D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.28D-08 Max=4.47D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.84D-08 Max=9.77D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.78D-09 Max=5.94D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.80D-09 Max=3.30D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.49D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.12D-10 Max=7.95D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.95D-10 Max=6.74D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.15D-10 Max=3.14D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.21D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.63D-11 Max=3.73D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.74D-11 Max=1.77D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.04D-11 Max=5.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 3.0306 409.11 0.0000 2.000 2 3.000-?Sym 1.6846 735.97 0.0000 2.000 -1479.14538251 3 1.000-?Sym 3.0664 404.33 0.2301 0.000 4 3.000-?Sym 3.4204 362.49 0.0000 2.000 5 3.000-?Sym 3.5065 353.59 0.0000 2.000 6 1.000-?Sym 3.6663 338.17 0.2629 0.000 7 3.000-?Sym 3.7215 333.16 0.0000 2.000 8 3.000-?Sym 3.7537 330.30 0.0000 2.000 9 1.000-?Sym 3.9806 311.47 0.0610 0.000 10 3.000-?Sym 4.0049 309.58 0.0000 2.000 11 3.000-?Sym 4.1506 298.71 0.0000 2.000 12 3.000-?Sym 4.3338 286.09 0.0000 2.000 13 1.000-?Sym 4.3927 282.25 0.0080 0.000 14 3.000-?Sym 4.4724 277.22 0.0000 2.000 15 3.000-?Sym 4.5671 271.47 0.0000 2.000 16 1.000-?Sym 4.5993 269.57 0.0613 0.000 17 3.000-?Sym 4.6903 264.34 0.0000 2.000 18 3.000-?Sym 4.7121 263.12 0.0000 2.000 19 3.000-?Sym 4.7319 262.02 0.0000 2.000 20 3.000-?Sym 4.7607 260.43 0.0000 2.000 21 3.000-?Sym 4.7782 259.48 0.0000 2.000 22 1.000-?Sym 4.8248 256.98 0.4433 0.000 23 1.000-?Sym 4.8506 255.61 0.0644 0.000 24 3.000-?Sym 4.8685 254.66 0.0000 2.000 25 3.000-?Sym 4.8715 254.51 0.0000 2.000 26 1.000-?Sym 4.9443 250.76 0.1912 0.000 27 1.000-?Sym 5.0785 244.14 0.0064 0.000 28 3.000-?Sym 5.1086 242.70 0.0000 2.000 29 3.000-?Sym 5.1284 241.76 0.0000 2.000 30 3.000-?Sym 5.2468 236.30 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.04D-04 Max=7.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.60D-04 Max=9.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.16D-04 Max=2.75D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=8.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.14D-05 Max=5.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=1.77D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.45D-06 Max=7.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.08D-06 Max=1.49D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-06 Max=1.81D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.87D-07 Max=4.39D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-07 Max=4.29D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.90D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.78D-08 Max=7.07D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.32D-08 Max=4.52D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.86D-08 Max=9.78D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.88D-09 Max=6.05D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.84D-09 Max=3.36D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.51D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=7.29D-10 Max=8.53D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.10D-10 Max=7.06D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.21D-10 Max=3.14D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.23D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.62D-11 Max=3.82D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.69D-11 Max=1.74D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.15D-11 Max=5.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.9551 419.56 0.0000 2.000 2 3.000-?Sym 1.6699 742.47 0.0000 2.000 -1479.14199708 3 1.000-?Sym 3.0765 403.00 0.2310 0.000 4 3.000-?Sym 3.4218 362.34 0.0000 2.000 5 3.000-?Sym 3.4757 356.72 0.0000 2.000 6 1.000-?Sym 3.5810 346.23 0.2733 0.000 7 3.000-?Sym 3.7223 333.08 0.0000 2.000 8 3.000-?Sym 3.7609 329.67 0.0000 2.000 9 1.000-?Sym 3.9446 314.32 0.0663 0.000 10 3.000-?Sym 3.9926 310.54 0.0000 2.000 11 3.000-?Sym 4.1571 298.24 0.0000 2.000 12 3.000-?Sym 4.3026 288.16 0.0000 2.000 13 1.000-?Sym 4.3781 283.19 0.0058 0.000 14 3.000-?Sym 4.4262 280.12 0.0000 2.000 15 3.000-?Sym 4.5021 275.39 0.0000 2.000 16 1.000-?Sym 4.5671 271.47 0.0420 0.000 17 3.000-?Sym 4.6609 266.01 0.0000 2.000 18 3.000-?Sym 4.7018 263.69 0.0000 2.000 19 3.000-?Sym 4.7270 262.29 0.0000 2.000 20 3.000-?Sym 4.7624 260.34 0.0000 2.000 21 3.000-?Sym 4.7817 259.29 0.0000 2.000 22 1.000-?Sym 4.8096 257.79 0.0429 0.000 23 3.000-?Sym 4.8371 256.32 0.0000 2.000 24 3.000-?Sym 4.8508 255.60 0.0000 2.000 25 1.000-?Sym 4.8582 255.21 0.4901 0.000 26 1.000-?Sym 4.9500 250.47 0.1632 0.000 27 1.000-?Sym 5.0431 245.85 0.0191 0.000 28 3.000-?Sym 5.1126 242.51 0.0000 2.000 29 3.000-?Sym 5.1250 241.92 0.0000 2.000 30 3.000-?Sym 5.2438 236.44 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.06D-04 Max=7.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.73D-04 Max=9.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-04 Max=2.76D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=8.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.55D-05 Max=6.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.85D-05 Max=1.84D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.69D-06 Max=6.86D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-06 Max=1.71D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-06 Max=1.75D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.95D-07 Max=4.05D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.03D-07 Max=4.60D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.88D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.84D-08 Max=7.45D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.35D-08 Max=4.55D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.90D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.23D-09 Max=6.38D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.03D-09 Max=3.60D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.63D-09 Max=1.37D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=8.32D-10 Max=1.20D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=4.99D-10 Max=8.70D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.59D-10 Max=2.96D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.35D-10 Max=9.76D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=5.72D-11 Max=4.09D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.72D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=2.06D-11 Max=5.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 25 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.7913 444.17 0.0000 2.000 2 3.000-?Sym 1.3149 942.94 0.0000 2.000 -1479.14565028 3 1.000-?Sym 2.8714 431.79 0.1889 0.000 4 3.000-?Sym 3.2652 379.72 0.0000 2.000 5 3.000-?Sym 3.3829 366.50 0.0000 2.000 6 1.000-?Sym 3.4659 357.73 0.2455 0.000 7 3.000-?Sym 3.7205 333.24 0.0000 2.000 8 1.000-?Sym 3.7458 331.00 0.0744 0.000 9 3.000-?Sym 3.7539 330.28 0.0000 2.000 10 3.000-?Sym 3.9082 317.24 0.0000 2.000 11 3.000-?Sym 4.0415 306.78 0.0000 2.000 12 1.000-?Sym 4.2425 292.24 0.0144 0.000 13 3.000-?Sym 4.3089 287.74 0.0000 2.000 14 3.000-?Sym 4.4333 279.67 0.0000 2.000 15 1.000-?Sym 4.4722 277.23 0.0617 0.000 16 3.000-?Sym 4.4839 276.51 0.0000 2.000 17 3.000-?Sym 4.6394 267.24 0.0000 2.000 18 3.000-?Sym 4.6767 265.11 0.0000 2.000 19 3.000-?Sym 4.7061 263.46 0.0000 2.000 20 1.000-?Sym 4.7130 263.07 0.1996 0.000 21 1.000-?Sym 4.7345 261.88 0.3471 0.000 22 3.000-?Sym 4.7560 260.69 0.0000 2.000 23 3.000-?Sym 4.7739 259.71 0.0000 2.000 24 3.000-?Sym 4.7905 258.81 0.0000 2.000 25 1.000-?Sym 4.8182 257.32 0.1580 0.000 26 3.000-?Sym 4.8550 255.37 0.0000 2.000 27 1.000-?Sym 5.0291 246.53 0.0098 0.000 28 3.000-?Sym 5.0662 244.73 0.0000 2.000 29 3.000-?Sym 5.1139 242.45 0.0000 2.000 30 1.000-?Sym 5.1300 241.69 0.0136 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=8.62D-04 Max=8.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.93D-04 Max=1.03D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.59D-04 Max=3.22D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.12D-05 Max=6.94D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.77D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.58D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.41D-06 Max=5.63D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.38D-06 Max=3.23D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-06 Max=1.07D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.31D-07 Max=5.86D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.56D-07 Max=3.81D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.53D-07 Max=9.64D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.13D-08 Max=9.23D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.19D-08 Max=2.04D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-08 Max=9.82D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.82D-09 Max=6.77D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.10D-09 Max=2.76D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.40D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=6.94D-10 Max=5.98D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=3.74D-10 Max=3.26D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.89D-10 Max=2.56D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.24D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.63D-11 Max=1.11D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.37D-11 Max=4.32D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.66D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.86D-11 Max=4.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 2.5515 485.94 0.0000 2.000 2 3.000-?Sym 0.6693 1852.47 0.0000 2.000 -1479.14279837 3 1.000-?Sym 2.6614 465.85 0.1294 0.000 4 3.000-?Sym 3.2100 386.24 0.0000 2.000 5 3.000-?Sym 3.2467 381.88 0.0000 2.000 6 1.000-?Sym 3.2586 380.49 0.2803 0.000 7 1.000-?Sym 3.5602 348.25 0.0764 0.000 8 3.000-?Sym 3.6967 335.39 0.0000 2.000 9 3.000-?Sym 3.7183 333.44 0.0000 2.000 10 3.000-?Sym 3.7524 330.42 0.0000 2.000 11 3.000-?Sym 3.8931 318.47 0.0000 2.000 12 1.000-?Sym 3.9895 310.77 0.0113 0.000 13 3.000-?Sym 4.2624 290.88 0.0000 2.000 14 3.000-?Sym 4.3295 286.37 0.0000 2.000 15 1.000-?Sym 4.3398 285.69 0.0926 0.000 16 3.000-?Sym 4.3724 283.56 0.0000 2.000 17 3.000-?Sym 4.5500 272.49 0.0000 2.000 18 3.000-?Sym 4.5578 272.03 0.0000 2.000 19 1.000-?Sym 4.5606 271.86 0.2638 0.000 20 1.000-?Sym 4.5838 270.48 0.3267 0.000 21 1.000-?Sym 4.6294 267.82 0.0819 0.000 22 3.000-?Sym 4.7016 263.70 0.0000 2.000 23 3.000-?Sym 4.7441 261.35 0.0000 2.000 24 3.000-?Sym 4.7536 260.82 0.0000 2.000 25 3.000-?Sym 4.7687 259.99 0.0000 2.000 26 3.000-?Sym 4.8031 258.14 0.0000 2.000 27 1.000-?Sym 4.9393 251.01 0.0289 0.000 28 3.000-?Sym 4.9470 250.62 0.0000 2.000 29 1.000-?Sym 4.9761 249.16 0.0222 0.000 30 3.000-?Sym 5.0016 247.89 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.30D-03 Max=1.28D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=2.03D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.04D-04 Max=4.86D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.87D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.38D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.94D-05 Max=3.31D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.92D-05 Max=2.30D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.95D-06 Max=7.99D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.06D-06 Max=2.85D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.95D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.58D-07 Max=3.65D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.16D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.10D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.85D-08 Max=8.68D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.68D-08 Max=6.72D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.05D-08 Max=2.54D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.14D-08 Max=1.23D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.47D-09 Max=2.56D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.15D-09 Max=1.39D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=9.70D-10 Max=5.68D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=4.81D-10 Max=4.58D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.33D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.11D-10 Max=9.84D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=5.40D-11 Max=4.27D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=2.62D-11 Max=1.96D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=1.96D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.94D-11 Max=7.65D-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. 0.0000 1 3.000-?Sym 2.5427 487.60 0.0000 2.000 2 3.000-?Sym 0.6956 1782.39 0.0000 2.000 -1479.14623085 3 1.000-?Sym 2.6673 464.84 0.1393 0.000 4 3.000-?Sym 3.1609 392.24 0.0000 2.000 5 1.000-?Sym 3.2447 382.11 0.2557 0.000 6 3.000-?Sym 3.2740 378.69 0.0000 2.000 7 1.000-?Sym 3.5296 351.27 0.0827 0.000 8 3.000-?Sym 3.7181 333.46 0.0000 2.000 9 3.000-?Sym 3.7205 333.25 0.0000 2.000 10 3.000-?Sym 3.7519 330.46 0.0000 2.000 11 3.000-?Sym 3.8875 318.93 0.0000 2.000 12 1.000-?Sym 4.0114 309.08 0.0135 0.000 13 3.000-?Sym 4.2759 289.96 0.0000 2.000 14 1.000-?Sym 4.3308 286.29 0.0870 0.000 15 3.000-?Sym 4.3415 285.58 0.0000 2.000 16 3.000-?Sym 4.3733 283.50 0.0000 2.000 17 3.000-?Sym 4.5511 272.43 0.0000 2.000 18 1.000-?Sym 4.5602 271.88 0.2093 0.000 19 3.000-?Sym 4.5632 271.71 0.0000 2.000 20 1.000-?Sym 4.5892 270.16 0.3386 0.000 21 1.000-?Sym 4.6404 267.18 0.1305 0.000 22 3.000-?Sym 4.6984 263.89 0.0000 2.000 23 3.000-?Sym 4.7459 261.25 0.0000 2.000 24 3.000-?Sym 4.7536 260.82 0.0000 2.000 25 3.000-?Sym 4.7695 259.95 0.0000 2.000 26 3.000-?Sym 4.8124 257.64 0.0000 2.000 27 3.000-?Sym 4.9504 250.45 0.0000 2.000 28 1.000-?Sym 4.9521 250.37 0.0241 0.000 29 1.000-?Sym 4.9788 249.02 0.0222 0.000 30 3.000-?Sym 5.0081 247.57 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.24D-03 Max=1.27D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.15D-03 Max=1.95D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.87D-04 Max=4.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.53D-04 Max=2.84D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-04 Max=8.62D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-05 Max=3.22D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-05 Max=2.14D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-05 Max=1.18D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.25D-06 Max=7.48D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.69D-06 Max=2.56D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.70D-07 Max=1.01D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.37D-07 Max=3.55D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.16D-07 Max=2.87D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-07 Max=2.00D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.41D-08 Max=1.64D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.62D-08 Max=5.51D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.11D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.06D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.14D-09 Max=2.91D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.93D-09 Max=1.24D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=8.32D-10 Max=5.41D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.94D-10 Max=3.11D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.99D-10 Max=1.56D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.00D-10 Max=1.05D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=5.43D-11 Max=4.62D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=2.94D-11 Max=2.73D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=1.97D-11 Max=1.40D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=2.12D-11 Max=6.41D-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. 0.6414 1 1.903-?Sym 1.9757 627.53 0.0690 0.655 2 1.686-?Sym 0.8060 1538.31 0.0331 0.461 -1479.01754046 3 2.473-?Sym 2.4676 502.44 0.0021 1.279 4 2.517-?Sym 2.5662 483.14 0.1376 1.333 5 2.570-?Sym 2.8307 437.99 0.0671 1.401 6 2.172-?Sym 3.4578 358.57 0.1909 0.930 7 2.396-?Sym 3.5692 347.37 0.0085 1.186 8 2.058-?Sym 3.6407 340.55 0.1053 0.809 9 3.396-?Sym 3.7281 332.57 0.0001 2.633 10 2.900-?Sym 3.7636 329.43 0.0195 1.852 11 2.993-?Sym 3.7832 327.72 0.0174 1.990 12 2.460-?Sym 3.9685 312.42 0.0514 1.263 13 2.956-?Sym 4.0768 304.12 0.0238 1.935 14 2.284-?Sym 4.1936 295.65 0.0023 1.055 15 2.412-?Sym 4.2414 292.32 0.0986 1.204 16 2.810-?Sym 4.3451 285.34 0.0387 1.724 17 2.729-?Sym 4.4314 279.79 0.0439 1.612 18 2.653-?Sym 4.5050 275.22 0.0013 1.509 19 2.559-?Sym 4.5971 269.70 0.0101 1.388 20 2.396-?Sym 4.6006 269.49 0.0050 1.186 21 2.391-?Sym 4.6143 268.69 0.0021 1.179 22 3.329-?Sym 4.7102 263.23 0.0013 2.520 23 2.757-?Sym 4.7460 261.24 0.0136 1.650 24 3.218-?Sym 4.7631 260.30 0.0041 2.339 25 3.343-?Sym 4.7961 258.51 0.0008 2.544 26 3.368-?Sym 4.7975 258.44 0.0001 2.585 27 2.625-?Sym 4.8934 253.37 0.0120 1.473 28 2.948-?Sym 5.0934 243.42 0.0215 1.923 29 3.034-?Sym 5.1093 242.67 0.0202 2.051 30 3.291-?Sym 5.1456 240.95 0.0045 2.458 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=9.07D-04 Max=2.48D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.89D-04 Max=2.17D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.50D-04 Max=4.40D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=4.47D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.24D-04 Max=1.63D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.58D-05 Max=1.31D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.16D-05 Max=4.34D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.14D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.75D-05 Max=2.17D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-05 Max=8.48D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.16D-06 Max=5.51D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.71D-06 Max=1.92D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.33D-07 Max=8.06D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.94D-07 Max=2.43D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.91D-07 Max=1.65D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.62D-08 Max=6.98D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.04D-08 Max=4.42D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.59D-08 Max=2.75D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.54D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.98D-09 Max=5.62D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.15D-09 Max=2.68D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.60D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.21D-10 Max=5.48D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.72D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.84D-10 Max=1.00D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=8.24D-11 Max=5.24D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=4.63D-11 Max=3.91D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=2.45D-11 Max=1.61D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 0 RMS=1.61D-11 Max=8.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 29 iterations. End of Minotr F.D. properties file 721 does not exist. 0.4887 1 2.077-?Sym 1.5297 810.53 0.0314 0.828 2 2.310-?Sym 4.3121 287.53 0.0016 1.084 -1478.96876770 3 1.697-?Sym 2.4338 509.43 0.1320 0.470 4 2.472-?Sym 3.0518 406.26 0.0027 1.277 5 2.459-?Sym 3.2457 381.99 0.0128 1.262 6 2.650-?Sym 3.3418 371.01 0.1592 1.505 7 2.600-?Sym 3.4359 360.85 0.0276 1.440 8 2.113-?Sym 3.5903 345.33 0.0380 0.866 9 3.028-?Sym 3.7037 334.76 0.0086 2.043 10 3.228-?Sym 3.7504 330.59 0.0070 2.355 11 2.709-?Sym 3.7622 329.55 0.0592 1.584 12 2.259-?Sym 3.8992 317.98 0.2320 1.026 13 2.274-?Sym 3.9570 313.33 0.0016 1.043 14 2.477-?Sym 4.2278 293.26 0.0048 1.284 15 2.458-?Sym 4.2749 290.03 0.0106 1.260 16 2.676-?Sym 4.2768 289.90 0.0031 1.540 17 2.390-?Sym 2.1152 586.17 0.0915 1.178 18 3.037-?Sym 4.3828 282.89 0.0139 2.055 19 2.829-?Sym 4.4167 280.72 0.0891 1.751 20 2.455-?Sym 4.6127 268.79 0.1203 1.256 21 2.770-?Sym 4.6825 264.78 0.0271 1.669 22 3.292-?Sym 4.7163 262.88 0.0004 2.459 23 3.284-?Sym 4.7468 261.20 0.0014 2.446 24 3.262-?Sym 4.7554 260.72 0.0017 2.410 25 3.135-?Sym 4.7852 259.10 0.0022 2.208 26 2.615-?Sym 4.7861 259.05 0.0072 1.459 27 2.684-?Sym 4.9632 249.80 0.0130 1.551 28 2.384-?Sym 5.0152 247.22 0.0462 1.171 29 3.135-?Sym 5.1019 243.02 0.0055 2.206 30 2.648-?Sym 5.1266 241.84 0.0212 1.503 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.42D-03 Max=1.01D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.78D-04 Max=7.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.30D-04 Max=3.76D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.10D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.30D-05 Max=1.04D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.62D-05 Max=6.79D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.88D-05 Max=3.25D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-05 Max=2.44D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.47D-06 Max=1.12D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.05D-06 Max=5.62D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-06 Max=2.47D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.90D-07 Max=7.79D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.98D-07 Max=2.66D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.08D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.97D-08 Max=9.59D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.79D-08 Max=4.89D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.83D-08 Max=2.53D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.30D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.71D-09 Max=6.82D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.15D-09 Max=3.51D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.57D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=8.80D-10 Max=1.00D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.21D-10 Max=4.20D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.81D-10 Max=1.38D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=9.46D-11 Max=6.12D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=4.29D-11 Max=2.46D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=2.50D-11 Max=1.33D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 0 RMS=1.77D-11 Max=7.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 29 iterations. End of Minotr F.D. properties file 721 does not exist. 0.0830 1 2.792-?Sym 0.6268 1977.96 0.0034 1.698 2 2.294-?Sym 4.5720 271.18 0.0114 1.066 -1478.92715522 3 1.459-?Sym 2.6091 475.20 0.0922 0.282 4 2.570-?Sym 3.1770 390.26 0.0121 1.401 5 2.923-?Sym 3.2128 385.91 0.0247 1.886 6 1.797-?Sym 3.2784 378.18 0.1832 0.557 7 1.904-?Sym 3.5904 345.32 0.0053 0.656 8 2.539-?Sym 3.6518 339.51 0.0017 1.362 9 3.041-?Sym 3.6909 335.92 0.0049 2.062 10 2.575-?Sym 3.7059 334.55 0.2124 1.407 11 3.051-?Sym 3.7439 331.16 0.0016 2.077 12 1.927-?Sym 3.9239 315.97 0.0091 0.678 13 2.313-?Sym 4.1276 300.38 0.0023 1.088 14 2.996-?Sym 4.2014 295.10 0.0009 1.994 15 2.559-?Sym 4.2662 290.62 0.0024 1.387 16 2.726-?Sym 4.2789 289.75 0.0042 1.608 17 1.914-?Sym 4.4397 279.26 0.1778 0.666 18 2.864-?Sym 4.4915 276.04 0.0406 1.800 19 2.716-?Sym 2.2319 555.51 0.0455 1.594 20 1.641-?Sym 4.6023 269.40 0.2782 0.424 21 2.508-?Sym 4.6197 268.38 0.0014 1.323 22 2.652-?Sym 4.6739 265.27 0.0270 1.508 23 2.689-?Sym 4.6969 263.97 0.0203 1.558 24 2.928-?Sym 4.7191 262.73 0.0019 1.893 25 2.827-?Sym 4.7479 261.13 0.0130 1.748 26 2.921-?Sym 4.7617 260.38 0.0030 1.884 27 2.728-?Sym 4.7904 258.82 0.0021 1.610 28 2.476-?Sym 4.8153 257.48 0.0010 1.283 29 2.264-?Sym 4.9434 250.81 0.0418 1.031 30 2.460-?Sym 5.0045 247.74 0.0705 1.263 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.24D-03 Max=1.20D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.10D-04 Max=1.21D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.04D-04 Max=8.12D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.87D-04 Max=4.52D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.84D-04 Max=2.21D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-05 Max=8.20D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.97D-05 Max=4.50D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-05 Max=2.87D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-05 Max=1.63D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.64D-06 Max=6.12D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.38D-06 Max=2.58D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.99D-07 Max=7.94D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.64D-07 Max=4.61D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.50D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.34D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.93D-08 Max=9.18D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.17D-08 Max=2.52D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.79D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=9.53D-09 Max=6.50D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=5.36D-09 Max=4.69D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=2.85D-09 Max=2.30D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.67D-09 Max=1.48D-07 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=6.83D-10 Max=7.17D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.96D-10 Max=2.11D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.53D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=6.60D-11 Max=4.42D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.44D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 0 RMS=2.26D-11 Max=7.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 29 iterations. End of Minotr F.D. properties file 721 does not exist. 0.0494 1 2.858-?Sym 0.4803 2581.38 0.0020 1.792 2 2.330-?Sym 4.5364 273.31 0.0306 1.108 -1478.95219922 3 1.282-?Sym 2.6155 474.03 0.0915 0.161 4 1.765-?Sym 3.1821 389.64 0.2216 0.529 5 2.857-?Sym 3.2429 382.32 0.0041 1.790 6 2.634-?Sym 3.2559 380.80 0.0580 1.484 7 1.910-?Sym 3.5396 350.28 0.0067 0.662 8 2.547-?Sym 3.5896 345.40 0.0068 1.372 9 2.800-?Sym 3.6819 336.74 0.1100 1.710 10 2.991-?Sym 3.6904 335.97 0.0223 1.987 11 3.032-?Sym 3.7210 333.20 0.0003 2.048 12 1.631-?Sym 3.8358 323.23 0.0088 0.415 13 2.306-?Sym 4.1076 301.84 0.0007 1.080 14 3.008-?Sym 4.1971 295.40 0.0011 2.012 15 2.311-?Sym 4.2377 292.57 0.0018 1.086 16 2.914-?Sym 4.2626 290.86 0.0098 1.873 17 1.875-?Sym 4.3524 284.86 0.2130 0.629 18 2.844-?Sym 4.4579 278.12 0.0017 1.772 19 2.835-?Sym 2.2448 552.32 0.0284 1.760 20 2.192-?Sym 4.5757 270.96 0.0548 0.951 21 1.547-?Sym 4.6232 268.18 0.3010 0.348 22 2.390-?Sym 4.6321 267.67 0.0022 1.178 23 2.447-?Sym 4.6400 267.21 0.0038 1.247 24 3.009-?Sym 4.6952 264.07 0.0001 2.014 25 2.955-?Sym 4.7280 262.23 0.0005 1.933 26 2.842-?Sym 4.7375 261.71 0.0214 1.770 27 2.923-?Sym 4.7491 261.07 0.0001 1.886 28 2.750-?Sym 4.7896 258.86 0.0006 1.641 29 2.455-?Sym 4.9227 251.86 0.0224 1.257 30 1.956-?Sym 4.9735 249.29 0.0980 0.707 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.23D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.63D-04 Max=3.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=4.22D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=2.76D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.03D-04 Max=9.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.63D-05 Max=8.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.09D-05 Max=6.80D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.99D-05 Max=4.97D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.81D-05 Max=2.64D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-05 Max=1.36D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.56D-06 Max=6.61D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.24D-06 Max=2.66D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-06 Max=9.53D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.24D-07 Max=9.21D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.93D-07 Max=6.34D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.72D-07 Max=3.17D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.39D-07 Max=1.38D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.15D-08 Max=8.96D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.85D-08 Max=2.88D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.52D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.37D-09 Max=5.44D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.70D-09 Max=3.36D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.71D-09 Max=1.80D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=9.81D-10 Max=9.50D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.09D-10 Max=4.79D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.22D-10 Max=1.48D-08 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.30D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=6.68D-11 Max=4.43D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 1 RMS=3.64D-11 Max=2.30D-09 NDo= 1 LinEq1: Iter= 29 NonCon= 1 RMS=2.34D-11 Max=1.02D-09 NDo= 1 LinEq1: Iter= 30 NonCon= 0 RMS=1.75D-11 Max=4.45D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 30 iterations. End of Minotr F.D. properties file 721 does not exist. 0.0000 1 3.000-?Sym 0.5471 2266.20 0.0000 2.000 2 1.000-?Sym 4.7695 259.95 0.0533 0.000 -1478.96908579 3 1.000-?Sym 2.7305 454.08 0.0882 0.000 4 1.000-?Sym 3.1383 395.07 0.3585 0.000 5 3.000-?Sym 3.3050 375.14 0.0000 2.000 6 3.000-?Sym 3.3290 372.44 0.0000 2.000 7 1.000-?Sym 3.5013 354.11 0.0284 0.000 8 3.000-?Sym 3.5993 344.47 0.0000 2.000 9 3.000-?Sym 3.6784 337.06 0.0000 2.000 10 3.000-?Sym 3.7115 334.06 0.0000 2.000 11 3.000-?Sym 3.7371 331.77 0.0000 2.000 12 1.000-?Sym 3.8147 325.02 0.0114 0.000 13 1.000-?Sym 4.1901 295.90 0.1180 0.000 14 3.000-?Sym 4.2074 294.68 0.0000 2.000 15 3.000-?Sym 4.2314 293.01 0.0000 2.000 16 3.000-?Sym 4.2790 289.75 0.0000 2.000 17 3.000-?Sym 4.4050 281.46 0.0000 2.000 18 1.000-?Sym 4.4080 281.27 0.1838 0.000 19 1.000-?Sym 4.4216 280.41 0.1001 0.000 20 3.000-?Sym 4.4549 278.31 0.0000 2.000 21 3.000-?Sym 4.6667 265.68 0.0000 2.000 22 3.000-?Sym 4.7057 263.48 0.0000 2.000 23 3.000-?Sym 4.7071 263.40 0.0000 2.000 24 1.000-?Sym 4.7236 262.48 0.2768 0.000 25 3.000-?Sym 4.7296 262.15 0.0000 2.000 26 3.000-?Sym 4.7619 260.37 0.0000 2.000 27 3.000-?Sym 2.3135 535.91 0.0000 2.000 28 3.000-?Sym 4.7952 258.56 0.0000 2.000 29 1.000-?Sym 4.8962 253.23 0.0035 0.000 30 3.000-?Sym 4.9194 252.03 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.45D-03 Max=1.28D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.07D-04 Max=4.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=2.87D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.65D-04 Max=2.11D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.77D-05 Max=6.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-05 Max=4.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.93D-05 Max=3.03D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.40D-05 Max=8.96D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.70D-06 Max=4.11D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.27D-06 Max=2.76D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.54D-06 Max=7.87D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.39D-07 Max=7.24D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.86D-07 Max=3.47D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-07 Max=2.12D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.00D-07 Max=1.50D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.59D-08 Max=9.80D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.00D-08 Max=7.66D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.20D-08 Max=3.21D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.82D-09 Max=7.45D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.77D-09 Max=2.58D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.68D-09 Max=1.41D-07 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=6.69D-10 Max=6.19D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=3.91D-10 Max=4.64D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=2.29D-10 Max=2.71D-08 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=1.19D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=6.59D-11 Max=7.59D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=3.22D-11 Max=2.52D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 1 RMS=2.15D-11 Max=1.07D-09 NDo= 1 LinEq1: Iter= 28 NonCon= 0 RMS=1.97D-11 Max=6.59D-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. -0.0000 1 3.000-?Sym 0.8638 1435.35 0.0000 2.000 2 1.000-?Sym 4.7511 260.96 0.0084 0.000 -1478.98615388 3 1.000-?Sym 2.8575 433.89 0.0892 0.000 4 1.000-?Sym 3.1548 393.00 0.3633 0.000 5 3.000-?Sym 3.3471 370.42 0.0000 2.000 6 3.000-?Sym 3.3845 366.33 0.0000 2.000 7 1.000-?Sym 3.5224 351.99 0.0334 0.000 8 3.000-?Sym 3.6324 341.33 0.0000 2.000 9 3.000-?Sym 3.6411 340.51 0.0000 2.000 10 3.000-?Sym 3.7121 334.00 0.0000 2.000 11 3.000-?Sym 3.7881 327.30 0.0000 2.000 12 1.000-?Sym 3.8766 319.83 0.0117 0.000 13 1.000-?Sym 4.2134 294.27 0.1036 0.000 14 3.000-?Sym 4.2285 293.21 0.0000 2.000 15 3.000-?Sym 4.2478 291.88 0.0000 2.000 16 3.000-?Sym 4.3097 287.69 0.0000 2.000 17 3.000-?Sym 4.4020 281.65 0.0000 2.000 18 1.000-?Sym 4.4123 280.99 0.0023 0.000 19 1.000-?Sym 4.4480 278.74 0.2987 0.000 20 3.000-?Sym 4.4686 277.46 0.0000 2.000 21 3.000-?Sym 4.6567 266.25 0.0000 2.000 22 3.000-?Sym 4.7096 263.26 0.0000 2.000 23 3.000-?Sym 4.7169 262.85 0.0000 2.000 24 3.000-?Sym 4.7350 261.85 0.0000 2.000 25 3.000-?Sym 2.3670 523.79 0.0000 2.000 26 3.000-?Sym 4.7734 259.74 0.0000 2.000 27 1.000-?Sym 4.8247 256.98 0.2859 0.000 28 3.000-?Sym 4.8365 256.35 0.0000 2.000 29 3.000-?Sym 4.9382 251.07 0.0000 2.000 30 1.000-?Sym 4.9507 250.44 0.0055 0.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. 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 IDoP0=0 IntGTp=1. 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=1.49D-03 Max=1.18D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.11D-04 Max=3.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.26D-04 Max=2.88D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=2.30D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.22D-05 Max=7.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.26D-05 Max=4.89D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.93D-05 Max=2.97D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.38D-05 Max=8.45D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.69D-06 Max=4.83D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.14D-06 Max=2.73D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.50D-06 Max=7.72D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.01D-07 Max=6.30D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.61D-07 Max=2.98D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.58D-07 Max=2.17D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.33D-08 Max=1.51D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.31D-08 Max=9.36D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.67D-08 Max=7.06D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.94D-08 Max=2.86D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.88D-09 Max=8.05D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.37D-09 Max=2.48D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.46D-09 Max=9.39D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=5.44D-10 Max=5.02D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=2.78D-10 Max=2.23D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.25D-10 Max=9.07D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=6.45D-11 Max=4.39D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=3.65D-11 Max=3.90D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=2.69D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=2.02D-11 Max=6.41D-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 /opt/share/sw/Gaussian16/g16/l716.exe) open 1 1 1 -1478.53765593547 -1478.81695160500 -0.279295669529 -1479.08196399280 -0.265012387799 -1479.15911606114 -0.077152068334 -1479.16488787652 -0.005771815381 -1479.16749958927 -0.002611712757 -1479.16916964322 -0.001670053942 -1479.17032050573 -0.001150862515 -1479.17119447984 -0.000873974109 -1479.17175197201 -0.000557492169 -1479.17204069224 -0.000288720228 -1479.17228154924 -0.000240857004 -1479.17241459050 -0.000133041262 -1479.17251644875 -0.000101858245 -1479.17253877344 -0.000022324687 -1479.17254416314 -0.000005389707 -1479.17254528712 -0.000001123979 -1479.17254557631 -0.000000289186 -1479.17254568007 -0.000000103765 -1479.17254571243 -0.000000032358 -1479.17254572503 -0.000000012601 -1479.17254572834 -0.000000003307 -1479.17254572927 -0.000000000931 -1479.17254572930 -0.000000000030 -1479.17254572931 -0.000000000009 -1479.17254572933 -0.000000000021 -1479.17254572936 -0.000000000032 -1479.17254572926 0.000000000106 -1479.17254573 28 -0.0000 1.464739791380e+03 -1.097814948842e+04 4.229944797439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16104629559 LenY= 16103890819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 -2.10326123e+01 -4.62974410e+00 -1.69936306e+01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']