11-Jul-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:.5683,-1.9204,-.2414;-.5781,-1.6379,-1.0434;-.7625,-.3305,-1.5443;.1645,.6388,-1.2326;1.2858,.3371,-.4264;1.5077,-.9319,.0762;-.5045,-3.9454,-.5919;-1.3268,-2.8421,-1.1615;-1.5917,-.0696,-2.1919;.0399,1.6454,-1.6154;1.9959,1.1246,-.1985;2.3656,-1.1611,.6917;.5498,-3.25,.1285;-1.0774,-4.6004,.0709;1.6044,-3.9764,.6895;2.5512,-3.4274,1.2167;1.4175,-5.4663,.5584;2.3318,-5.9463,.9058;.6181,-5.7555,1.251;1.0635,-5.9127,-.8803;.5278,-6.8622,-.8217;1.9861,-6.104,-1.4325;.2116,-4.8881,-1.6752;-.6106,-5.397,-2.1881;.9909,-4.0942,-2.644;2.0571,-3.9397,-2.5117;.5015,-3.5934,-3.4722;-2.5894,-3.085,-1.683;-2.9704,-4.1028,-1.6809;-3.4074,-2.1669,-2.1893;-3.1365,-1.192,-2.1471;-3.5787,.4536,-4.1212;-4.7629,-.0702,-3.5919;-5.5954,.7582,-2.8313;-5.2419,2.0836,-2.5988;-4.0506,2.5933,-3.1134;-3.2194,1.7776,-3.8767;-2.9335,-.1742,-4.7304;-6.5237,.3833,-2.411;-5.8976,2.7172,-2.0116;-3.7768,3.6261,-2.9264;-2.2968,2.1697,-4.2914;-5.0654,-1.5338,-3.8335;-4.4232,-1.8921,-4.6424;-4.7816,-2.4381,-2.5878;-4.8104,-3.4794,-2.9194;-5.7646,-2.2794,-1.4383;-6.8717,-3.1309,-1.3719;-5.5914,-1.3099,-.4457;-7.8153,-2.9892,-.3558;-6.9869,-3.9346,-2.0943;-6.5283,-1.1748,.5739;-4.7263,-.6548,-.4565;-7.6471,-2.006,.6155;-8.6682,-3.6581,-.3164;-6.3823,-.4192,1.3384;-8.3756,-1.8973,1.4118;-6.9007,-.7578,-5.4011;-6.7219,-3.1471,-4.9069;-7.8929,-1.5352,-6.2453;-6.0058,-.4991,-5.9704;-7.2925,.136,-4.9204;-7.2459,-2.9169,-6.3226;-7.4636,-3.6305,-4.2723;-5.7941,-3.7161,-4.8742;-8.8696,-1.581,-5.7543;-8.0222,-1.068,-7.2222;-7.9422,-3.705,-6.6108;-6.4196,-2.9108,-7.0385;-6.4718,-1.7505,-4.3281;-7.1028,-1.6357,-3.5286; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-2854702.inp" -scrdir="/tmp/" chk=faceim-p67-end-QST2_wB97XD_6-31plGdp_CPCM-CCl3_ener_opt_freq.chk mem=120gb nproc=16 #p uwb97xD/6-31+G(d,p) nosymm opt=(QST2,Calcall,MaxStep=3) SCRF=(CPCM, 1/5=1,8=3,10=4,18=20,26=3,27=202,38=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=2,72=7,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=7/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=3,10=4,18=20,26=3,27=202/3(3) 2/9=110,15=1/2 7/8=1,9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=2,72=7,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,53=7/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=3,10=4,18=20,26=3,27=202/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,30=1,44=-1/16 99//99 Reac 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:.5853,-1.9143,-.2768;-.5344,-1.6188,-1.0632;-.7401,-.3365,-1.5518;.1788,.6626,-1.2199;1.2774,.3632,-.417;1.5023,-.9294,.0665;-.6354,-3.9406,-.3516;-1.3394,-2.8753,-1.2819;-1.5891,-.1135,-2.1921;.0352,1.6719,-1.59;1.9824,1.1474,-.1616;2.365,-1.1629,.6753;.6261,-3.2967,.0134;-1.1713,-4.2766,.5399;1.7846,-4.0477,.093;2.8592,-3.5499,.3904;1.5959,-5.4943,-.3108;2.5836,-5.9534,-.3591;1.0135,-6.027,.4507;.8697,-5.5492,-1.6698;.8042,-6.584,-2.0119;1.4619,-5.0037,-2.412;-.5228,-4.9258,-1.5319;-1.2869,-5.7008,-1.4321;-.989,-3.8011,-2.4966;-.1809,-3.3647,-3.0867;-1.8209,-4.0441,-3.1598;-2.767,-2.781,-.9361;-3.4581,-3.5686,-1.2334;-3.2292,-1.8271,-.2087;-2.5659,-1.1016,.0851;-2.8526,1.2029,.8871;-3.8213,.4042,1.5035;-3.751,.1903,2.8853;-2.723,.7574,3.6298;-1.7458,1.5308,3.0035;-1.8115,1.7536,1.6318;-2.9082,1.4042,-.1798;-4.4896,-.4187,3.3976;-2.6823,.5891,4.7004;-.9403,1.9635,3.5869;-1.0603,2.3589,1.1367;-4.8753,-.2408,.6282;-4.8984,.281,-.3331;-4.5957,-1.754,.3335;-5.2645,-2.0756,-.4685;-4.7624,-2.6934,1.5142;-5.9732,-3.3755,1.6646;-3.7387,-2.8989,2.4452;-6.1762,-4.2185,2.7556;-6.7535,-3.2806,.9146;-3.9393,-3.7499,3.5267;-2.7814,-2.3992,2.3374;-5.1609,-4.4025,3.6901;-7.1198,-4.7426,2.861;-3.1391,-3.9029,4.2427;-5.3139,-5.0643,4.5357;-6.5624,1.3198,1.6925;-7.3874,-.4444,.212;-8.0662,1.4432,1.5382;-6.0298,2.0109,1.0364;-6.1864,1.4222,2.7079;-8.3166,.7685,.1905;-7.882,-1.333,.6015;-6.9511,-.6693,-.76;-8.5831,.9186,2.3476;-8.3748,2.489,1.5563;-9.3526,.4595,.0491;-8.0449,1.4405,-.6277;-6.2617,-.0866,1.1906;-6.3434,-.722,1.9904; 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 R76 R77 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 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 23 25 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 1.4137 1.3966 1.4083 1.3953 1.4523 1.3873 1.0852 1.4043 1.0843 1.3908 1.0848 1.0809 1.5104 1.4498 1.0935 1.5863 2.3036 1.4297 1.3729 1.218 1.5133 1.0899 1.0967 1.5485 1.0918 1.0936 1.5588 1.0938 1.5137 1.0885 1.0879 1.088 1.3077 1.0193 1.4641 1.3988 1.3935 1.0871 1.3997 1.5142 1.3907 1.0857 1.3945 1.0845 1.3919 1.0847 1.0846 1.0936 1.566 1.5052 1.0929 1.5195 1.3982 1.3985 1.3939 1.0866 1.3911 1.0853 1.3921 1.0846 1.3942 1.0847 1.0847 1.5169 1.0917 1.0877 1.5234 1.5275 1.0892 1.0889 1.5331 1.5277 1.0943 1.0905 1.0903 1.0932 1.0249 1.4274 1.3998 calculate D2E/DX2 analyti|1.4002 1.3889 calculate D2E/DX2 analyti|1.3802 1.4131 calculate D2E/DX2 analyti|1.4121 1.3876 calculate D2E/DX2 analyti|1.4228 1.5082 calculate D2E/DX2 analyti|1.377 1.3974 calculate D2E/DX2 analyti|1.084 1.0865 calculate D2E/DX2 analyti|1.4137 1.3933 calculate D2E/DX2 analyti|1.0841 1.0846 calculate D2E/DX2 analyti|1.3827 1.3983 calculate D2E/DX2 analyti|1.0846 1.085 calculate D2E/DX2 analyti|1.0805 1.0814 calculate D2E/DX2 analyti|1.4893 1.5798 calculate D2E/DX2 analyti|1.454 1.4626 calculate D2E/DX2 analyti|1.0939 1.0931 calculate D2E/DX2 analyti|1.6047 1.5415 calculate D2E/DX2 analyti|3.0228 1.567 calculate D2E/DX2 analyti|1.3875 1.472 calculate D2E/DX2 analyti|1.398 1.3829 calculate D2E/DX2 analyti|1.2149 1.2212 calculate D2E/DX2 analyti|1.5073 1.5136 calculate D2E/DX2 analyti|1.0896 1.0902 calculate D2E/DX2 analyti|1.0965 1.0968 calculate D2E/DX2 analyti|1.5474 1.5418 calculate D2E/DX2 analyti|1.0918 1.0918 calculate D2E/DX2 analyti|1.0921 1.0951 calculate D2E/DX2 analyti|1.5516 1.5319 calculate D2E/DX2 analyti|1.0946 1.0929 calculate D2E/DX2 analyti|1.4752 1.5533 calculate D2E/DX2 analyti|1.0855 1.0916 calculate D2E/DX2 analyti|1.0846 1.0913 calculate D2E/DX2 analyti|1.0868 1.0891 calculate D2E/DX2 analyti|1.3298 1.2855 calculate D2E/DX2 analyti|1.0127 1.0259 calculate D2E/DX2 analyti|1.4563 1.472 calculate D2E/DX2 analyti|1.3989 1.3986 calculate D2E/DX2 analyti|1.3935 1.3934 calculate D2E/DX2 analyti|1.087 1.0871 calculate D2E/DX2 analyti|1.3993 1.4001 calculate D2E/DX2 analyti|1.514 1.5144 calculate D2E/DX2 analyti|1.3912 1.3902 calculate D2E/DX2 analyti|1.0858 1.0857 calculate D2E/DX2 analyti|1.3943 1.3948 calculate D2E/DX2 analyti|1.0845 1.0845 calculate D2E/DX2 analyti|1.3925 1.3913 calculate D2E/DX2 analyti|1.0847 1.0846 calculate D2E/DX2 analyti|1.0848 1.0843 calculate D2E/DX2 analyti|1.0932 1.094 calculate D2E/DX2 analyti|1.5652 1.5667 calculate D2E/DX2 analyti|1.5064 1.5041 calculate D2E/DX2 analyti|1.0932 1.0926 calculate D2E/DX2 analyti|1.5209 1.518 calculate D2E/DX2 analyti|1.3983 1.3978 calculate D2E/DX2 analyti|1.3982 1.3989 calculate D2E/DX2 analyti|1.3939 1.3937 calculate D2E/DX2 analyti|1.0868 1.0865 calculate D2E/DX2 analyti|1.3913 1.3908 calculate D2E/DX2 analyti|1.0852 1.0853 calculate D2E/DX2 analyti|1.3922 1.3921 calculate D2E/DX2 analyti|1.0846 1.0845 calculate D2E/DX2 analyti|1.3944 1.3945 calculate D2E/DX2 analyti|1.0848 1.0846 calculate D2E/DX2 analyti|1.0847 1.0846 calculate D2E/DX2 analyti|1.517 1.5167 calculate D2E/DX2 analyti|1.0916 1.0917 calculate D2E/DX2 analyti|1.0878 1.0875 calculate D2E/DX2 analyti|1.5235 1.5232 calculate D2E/DX2 analyti|1.527 1.5281 calculate D2E/DX2 analyti|1.0892 1.0891 calculate D2E/DX2 analyti|1.0888 1.0889 calculate D2E/DX2 analyti|1.5324 1.5339 calculate D2E/DX2 analyti|1.5277 1.5278 calculate D2E/DX2 analyti|1.0942 1.0944 calculate D2E/DX2 analyti|1.0906 1.0905 calculate D2E/DX2 analyti|1.0904 1.0903 calculate D2E/DX2 analyti|1.0933 1.093 calculate D2E/DX2 analyti|1.025 1.0248 calculate D2E/DX2 analyti 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 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 2 2 2 7 7 25 1 1 7 13 13 16 15 15 15 18 18 19 17 17 17 21 21 22 7 7 7 20 20 24 8 8 8 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 7 7 7 8 8 8 8 8 8 13 13 13 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 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 23 14 23 23 7 25 28 25 28 28 7 15 15 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 20 24 25 24 25 25 23 26 27 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 71 120.736 109.6791 127.8331 120.5189 106.5123 132.1382 117.8655 122.2505 118.3381 120.4007 120.4106 118.8767 121.9102 119.215 118.8743 117.2635 121.0742 121.1286 102.1586 116.5224 102.1479 111.557 112.2883 111.5663 109.7493 102.7325 126.2269 74.1506 115.6553 115.8693 111.726 124.6512 120.5473 121.4084 113.88 124.6381 105.7466 110.3735 112.4201 107.3732 112.4556 108.3546 109.0605 107.4419 114.0971 106.9651 108.0558 110.9812 109.6541 107.4345 100.5591 110.1578 118.289 109.9123 75.1115 121.6845 95.0545 116.6953 124.887 114.3387 119.589 123.779 116.585 118.0145 124.6021 116.8506 120.5064 120.0357 119.4575 119.1817 118.0773 122.7021 120.2316 121.0614 118.7069 120.2503 119.5553 120.1937 119.8881 120.0049 120.1051 119.9267 119.6668 120.4047 108.6955 113.1362 114.8409 107.1902 102.9263 109.293 105.7416 104.3441 114.3155 107.7676 115.349 108.5998 118.8209 121.9374 119.2354 120.4983 120.2453 119.1716 120.1682 120.3336 119.3643 119.9339 119.6911 120.3613 120.3191 119.5695 120.0317 119.8114 120.1149 120.0737 111.6629 115.5145 103.8734 109.385 106.8905 109.0219 112.0201 113.3914 105.6373 109.378 107.1846 108.945 102.4479 110.783 110.9012 111.2902 113.0837 108.2894 103.6877 110.7892 110.3603 113.3252 110.3706 108.2714 113.5825 114.2499 107.5851 106.3424 107.5363 107.1912 121.7727 121.1511 calculate D2E/DX2 analyti|109.2981 110.1839 calculate D2E/DX2 analyti|128.9276 128.6015 calculate D2E/DX2 analyti|119.1719 120.7627 calculate D2E/DX2 analyti|107.5603 109.419 calculate D2E/DX2 analyti|133.2677 129.7753 calculate D2E/DX2 analyti|118.9161 118.6609 calculate D2E/DX2 analyti|122.3169 120.8642 calculate D2E/DX2 analyti|118.738 120.4686 calculate D2E/DX2 analyti|120.8534 120.114 calculate D2E/DX2 analyti|119.7585 119.8176 calculate D2E/DX2 analyti|119.3862 120.0684 calculate D2E/DX2 analyti|122.0366 121.6525 calculate D2E/DX2 analyti|118.9576 119.5159 calculate D2E/DX2 analyti|119.0054 118.8308 calculate D2E/DX2 analyti|117.2447 117.6388 calculate D2E/DX2 analyti|120.803 120.8447 calculate D2E/DX2 analyti|121.9521 121.5114 calculate D2E/DX2 analyti|103.6227 103.5593 calculate D2E/DX2 analyti|112.7158 117.9662 calculate D2E/DX2 analyti|115.0517 90.7222 calculate D2E/DX2 analyti|111.4668 110.7727 calculate D2E/DX2 analyti|106.9695 114.1711 calculate D2E/DX2 analyti|106.9176 117.6363 calculate D2E/DX2 analyti|107.7424 103.8026 calculate D2E/DX2 analyti|89.3022 119.0286 calculate D2E/DX2 analyti|131.1608 115.4803 calculate D2E/DX2 analyti|57.1358 87.618 calculate D2E/DX2 analyti|121.0967 109.7002 calculate D2E/DX2 analyti|116.1568 115.9052 calculate D2E/DX2 analyti|109.7363 110.7617 calculate D2E/DX2 analyti|126.7219 124.5631 calculate D2E/DX2 analyti|119.8206 119.8539 calculate D2E/DX2 analyti|121.8186 121.9912 calculate D2E/DX2 analyti|112.6547 113.5293 calculate D2E/DX2 analyti|125.5267 124.3555 calculate D2E/DX2 analyti|107.6839 107.5369 calculate D2E/DX2 analyti|107.2299 110.1926 calculate D2E/DX2 analyti|113.2283 109.1427 calculate D2E/DX2 analyti|107.1068 107.8931 calculate D2E/DX2 analyti|111.1792 111.8807 calculate D2E/DX2 analyti|110.1435 110.154 calculate D2E/DX2 analyti|108.2611 109.7665 calculate D2E/DX2 analyti|109.1125 108.9633 calculate D2E/DX2 analyti|114.2919 109.5331 calculate D2E/DX2 analyti|106.8208 106.9899 calculate D2E/DX2 analyti|109.4064 111.0611 calculate D2E/DX2 analyti|108.689 110.4749 calculate D2E/DX2 analyti|106.6853 113.2861 calculate D2E/DX2 analyti|104.7331 109.4046 calculate D2E/DX2 analyti|111.2805 89.4788 calculate D2E/DX2 analyti|110.2119 110.8022 calculate D2E/DX2 analyti|113.6899 120.7688 calculate D2E/DX2 analyti|109.8297 111.1208 calculate D2E/DX2 analyti|59.721 90.7693 calculate D2E/DX2 analyti|129.3747 110.3895 calculate D2E/DX2 analyti|80.636 115.6074 calculate D2E/DX2 analyti|121.0267 113.7665 calculate D2E/DX2 analyti|120.7753 116.4214 calculate D2E/DX2 analyti|118.0732 108.9535 calculate D2E/DX2 analyti|118.8351 120.3239 calculate D2E/DX2 analyti|125.5916 121.9474 calculate D2E/DX2 analyti|115.5706 117.5803 calculate D2E/DX2 analyti|118.9585 117.0248 calculate D2E/DX2 analyti|123.7835 125.3794 calculate D2E/DX2 analyti|116.304 117.3594 calculate D2E/DX2 analyti|120.5105 120.5022 calculate D2E/DX2 analyti|119.8821 120.1893 calculate D2E/DX2 analyti|119.6072 119.3078 calculate D2E/DX2 analyti|119.1859 119.1771 calculate D2E/DX2 analyti|118.0849 118.0695 calculate D2E/DX2 analyti|122.6985 122.7054 calculate D2E/DX2 analyti|120.2437 120.2195 calculate D2E/DX2 analyti|120.9745 121.1483 calculate D2E/DX2 analyti|118.7817 118.6321 calculate D2E/DX2 analyti|120.2466 120.2539 calculate D2E/DX2 analyti|119.5646 119.546 calculate D2E/DX2 analyti|120.1885 120.1989 calculate D2E/DX2 analyti|119.8821 119.8939 calculate D2E/DX2 analyti|120.0124 119.9975 calculate D2E/DX2 analyti|120.1033 120.1071 calculate D2E/DX2 analyti|119.9208 119.9323 calculate D2E/DX2 analyti|119.7124 119.6213 calculate D2E/DX2 analyti|120.3641 120.4454 calculate D2E/DX2 analyti|108.5128 108.6255 calculate D2E/DX2 analyti|113.2862 113.3232 calculate D2E/DX2 analyti|112.2085 112.4424 calculate D2E/DX2 analyti|107.0353 107.4089 calculate D2E/DX2 analyti|104.9719 105.0804 calculate D2E/DX2 analyti|110.3333 109.5037 calculate D2E/DX2 analyti|106.3379 106.4355 calculate D2E/DX2 analyti|106.5785 106.4532 calculate D2E/DX2 analyti|112.559 110.9559 calculate D2E/DX2 analyti|107.7047 108.249 calculate D2E/DX2 analyti|115.0861 115.5801 calculate D2E/DX2 analyti|108.1602 108.7574 calculate D2E/DX2 analyti|118.9511 118.7351 calculate D2E/DX2 analyti|121.9275 121.8836 calculate D2E/DX2 analyti|119.1212 119.3801 calculate D2E/DX2 analyti|120.5738 120.3689 calculate D2E/DX2 analyti|120.1802 120.3455 calculate D2E/DX2 analyti|119.2115 119.2533 calculate D2E/DX2 analyti|120.2734 120.1233 calculate D2E/DX2 analyti|120.6842 120.7844 calculate D2E/DX2 analyti|119.0422 119.0923 calculate D2E/DX2 analyti|119.907 119.9472 calculate D2E/DX2 analyti|119.7383 119.6769 calculate D2E/DX2 analyti|120.3457 120.3657 calculate D2E/DX2 analyti|120.2853 120.2525 calculate D2E/DX2 analyti|119.5753 119.5534 calculate D2E/DX2 analyti|120.1393 120.194 calculate D2E/DX2 analyti|119.8057 119.8944 calculate D2E/DX2 analyti|120.1184 120.0655 calculate D2E/DX2 analyti|120.0683 120.0332 calculate D2E/DX2 analyti|111.5528 111.7742 calculate D2E/DX2 analyti|115.5531 115.4777 calculate D2E/DX2 analyti|104.0131 103.7276 calculate D2E/DX2 analyti|109.3314 109.4376 calculate D2E/DX2 analyti|106.9115 106.8709 calculate D2E/DX2 analyti|108.9976 109.0488 calculate D2E/DX2 analyti|111.9272 112.115 calculate D2E/DX2 analyti|113.5175 113.2681 calculate D2E/DX2 analyti|105.5932 105.6716 calculate D2E/DX2 analyti|109.3197 109.4348 calculate D2E/DX2 analyti|107.1872 107.185 calculate D2E/DX2 analyti|109.0115 108.8813 calculate D2E/DX2 analyti|102.3965 102.4967 calculate D2E/DX2 analyti|110.8338 110.7323 calculate D2E/DX2 analyti|110.887 110.9166 calculate D2E/DX2 analyti|111.2784 111.3021 calculate D2E/DX2 analyti|113.1035 113.0651 calculate D2E/DX2 analyti|108.2954 108.2829 calculate D2E/DX2 analyti|103.5788 103.7914 calculate D2E/DX2 analyti|110.8062 110.7743 calculate D2E/DX2 analyti|110.3994 110.3221 calculate D2E/DX2 analyti|113.3689 113.2828 calculate D2E/DX2 analyti|110.376 110.3669 calculate D2E/DX2 analyti|108.2738 108.2681 calculate D2E/DX2 analyti|113.5996 113.5677 calculate D2E/DX2 analyti|114.0494 114.4536 calculate D2E/DX2 analyti|107.6105 107.5579 calculate D2E/DX2 analyti|106.3726 106.3053 calculate D2E/DX2 analyti|107.6415 107.4324 calculate D2E/DX2 analyti|107.232 107.1513 calculate D2E/DX2 analyti 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 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 6 6 13 13 2 2 13 13 2 2 6 6 1 1 8 8 1 1 1 3 3 3 2 2 9 9 3 3 10 10 4 4 11 11 13 13 13 14 14 14 23 23 23 8 8 14 14 23 23 8 8 8 13 13 13 14 14 14 2 2 2 7 7 7 28 28 28 2 2 7 7 25 25 1 1 7 7 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 17 17 17 21 21 21 22 22 22 7 7 7 20 20 20 24 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 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 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 20 20 20 23 23 23 23 23 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 8 8 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 28 28 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 23 23 23 25 25 25 25 25 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 25 28 7 25 28 5 10 5 10 6 11 6 11 1 12 1 12 2 25 28 2 25 28 2 25 28 1 15 1 15 1 15 20 24 25 20 24 25 20 24 25 23 26 27 23 26 27 23 26 27 29 30 29 30 29 30 16 17 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 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 8.4872 -162.2892 174.5411 3.7646 1.397 173.1086 -161.9049 9.8067 -4.5092 155.6255 160.2849 -39.5804 -13.3923 -178.9668 154.6468 -10.9277 -1.7847 -79.2888 144.6523 -171.0529 111.443 -24.616 8.6974 -164.8167 174.8479 1.3337 1.1015 -178.6352 174.7141 -5.0225 -6.1548 -177.8616 173.5827 1.8759 -0.7656 97.3691 -151.1121 121.0772 -140.7881 -29.2693 -117.076 -18.9413 92.5775 3.1392 -157.9203 -122.0492 76.8914 111.8601 -49.1994 154.2523 -86.0314 28.9085 45.5246 165.2408 -79.8192 -80.5611 39.1552 154.0951 127.343 14.8749 -107.8632 20.1277 -92.3405 144.9215 -91.1275 156.4044 33.6663 175.4984 -7.0848 -39.7585 137.6583 44.2826 -138.3005 19.3368 -157.6848 177.8341 0.8125 170.6313 -73.5418 47.5625 -6.2791 109.5478 -129.3478 -166.8622 77.534 -45.9476 73.9166 -41.6872 -165.1688 -44.608 -160.2118 76.3066 0.1326 -117.9027 114.5382 121.6043 3.5689 -123.9901 -121.4137 120.551 -7.0081 -18.7004 99.6357 -104.4427 -137.9662 -19.6301 136.2916 94.3585 -147.3054 8.6163 -0.6811 -172.0253 176.8071 5.4629 -150.6604 -37.1241 81.3532 37.904 151.4402 -90.0825 1.2883 -176.5044 -178.4756 3.7317 -1.0013 179.4796 178.764 -0.7552 -0.4785 179.6406 177.2071 -2.6738 -17.3487 101.5908 -131.987 164.9415 -76.119 50.3032 -0.6168 179.6873 179.2668 -0.429 0.9123 -179.5818 -179.3938 0.1121 -0.105 179.4105 -179.6104 -0.0949 -56.4317 -167.5696 70.9355 63.3739 -47.764 -169.2589 174.2522 63.1143 -58.3806 44.013 166.2463 -74.8838 -73.9339 48.2995 167.1694 172.387 -65.3796 53.4903 -142.5308 36.5564 94.548 -86.3648 -26.4969 152.5903 179.9486 3.3253 0.8364 -175.7869 179.1082 -5.1242 -1.8083 173.9593 -0.2549 -178.9135 176.4043 -2.2543 2.21 178.9659 -173.5986 3.1574 0.634 -179.4311 179.2835 -0.7816 -1.6135 178.4516 -178.3544 1.7107 74.3713 -166.8462 -46.5656 -159.8038 -41.0212 79.2593 -40.4708 78.3118 -161.4077 151.2197 24.7063 -89.8555 33.0312 -93.4823 151.9559 -85.1068 148.3797 33.8179 90.8094 -31.0856 -150.9924 -144.7954 93.3096 -26.5972 -25.5597 -147.4547 92.6385 -125.4568 0.6539 115.4506 114.9329 -118.9564 -4.1597 -3.3189 122.7918 -122.4116 40.9108 161.0983 -77.2802 -77.5141 42.6735 164.2949 160.3317 -79.4807 42.1407 0.7892 1.7164 calculate D2E/DX2 analyti|-179.3346 179.5567 calculate D2E/DX2 analyti|-179.6262 -175.6225 calculate D2E/DX2 analyti|0.2499 2.2179 calculate D2E/DX2 analyti|-0.3562 -0.8888 calculate D2E/DX2 analyti|179.4709 179.9239 calculate D2E/DX2 analyti|-179.8521 175.9146 calculate D2E/DX2 analyti|-0.0251 -3.2727 calculate D2E/DX2 analyti|8.8844 -11.6781 calculate D2E/DX2 analyti|166.8189 143.5007 calculate D2E/DX2 analyti|-171.5697 171.2363 calculate D2E/DX2 analyti|-13.6352 -33.5849 calculate D2E/DX2 analyti|-0.633 -1.3329 calculate D2E/DX2 analyti|177.3812 177.754 calculate D2E/DX2 analyti|179.5292 -178.6825 calculate D2E/DX2 analyti|-2.4567 0.4044 calculate D2E/DX2 analyti|-8.9639 7.0603 calculate D2E/DX2 analyti|-63.9561 -87.9533 calculate D2E/DX2 analyti|170.9491 127.1662 calculate D2E/DX2 analyti|170.8876 -175.3545 calculate D2E/DX2 analyti|115.8954 89.632 calculate D2E/DX2 analyti|-9.1994 -55.2486 calculate D2E/DX2 analyti|0.0814 0.1916 calculate D2E/DX2 analyti|179.5888 -179.8847 calculate D2E/DX2 analyti|-178.0046 -178.899 calculate D2E/DX2 analyti|1.5027 1.0247 calculate D2E/DX2 analyti|0.3628 0.6132 calculate D2E/DX2 analyti|-179.8915 -179.7302 calculate D2E/DX2 analyti|-179.1464 -179.3104 calculate D2E/DX2 analyti|0.5993 0.3463 calculate D2E/DX2 analyti|-0.2187 -0.2625 calculate D2E/DX2 analyti|179.9564 178.919 calculate D2E/DX2 analyti|-179.9643 -179.9214 calculate D2E/DX2 analyti|0.2108 -0.7399 calculate D2E/DX2 analyti|13.7315 -13.1673 calculate D2E/DX2 analyti|90.9092 106.1659 calculate D2E/DX2 analyti|-166.192 -137.1193 calculate D2E/DX2 analyti|134.3737 109.5925 calculate D2E/DX2 analyti|-148.4487 -131.0743 calculate D2E/DX2 analyti|-45.5499 -14.3594 calculate D2E/DX2 analyti|-102.677 -128.2721 calculate D2E/DX2 analyti|-25.4994 -8.9389 calculate D2E/DX2 analyti|77.3994 107.7759 calculate D2E/DX2 analyti|-13.819 15.3507 calculate D2E/DX2 analyti|-173.5108 -141.1593 calculate D2E/DX2 analyti|-135.3028 -112.0523 calculate D2E/DX2 analyti|65.0055 91.4377 calculate D2E/DX2 analyti|108.1511 112.3843 calculate D2E/DX2 analyti|-51.5406 -44.1257 calculate D2E/DX2 analyti|177.2045 132.5872 calculate D2E/DX2 analyti|-65.9388 -103.2517 calculate D2E/DX2 analyti|52.6713 9.0107 calculate D2E/DX2 analyti|62.72 27.3593 calculate D2E/DX2 analyti|179.5766 151.5204 calculate D2E/DX2 analyti|-61.8133 -96.2172 calculate D2E/DX2 analyti|-56.801 -105.002 calculate D2E/DX2 analyti|60.0557 19.1591 calculate D2E/DX2 analyti|178.6658 131.4215 calculate D2E/DX2 analyti|141.181 113.3484 calculate D2E/DX2 analyti|34.1455 -2.4355 calculate D2E/DX2 analyti|-84.6494 -126.6571 calculate D2E/DX2 analyti|29.4224 8.8706 calculate D2E/DX2 analyti|-77.6131 -106.9133 calculate D2E/DX2 analyti|163.592 128.865 calculate D2E/DX2 analyti|-82.1551 -101.9152 calculate D2E/DX2 analyti|170.8094 142.3009 calculate D2E/DX2 analyti|52.0146 18.0792 calculate D2E/DX2 analyti|179.4095 168.4557 calculate D2E/DX2 analyti|-1.2185 -16.0802 calculate D2E/DX2 analyti|-0.6872 -74.7142 calculate D2E/DX2 analyti|178.6848 100.75 calculate D2E/DX2 analyti|65.121 22.4565 calculate D2E/DX2 analyti|-115.507 -162.0794 calculate D2E/DX2 analyti|18.7963 26.7021 calculate D2E/DX2 analyti|-161.2078 -149.4158 calculate D2E/DX2 analyti|174.7443 179.7923 calculate D2E/DX2 analyti|-5.2598 3.6745 calculate D2E/DX2 analyti|173.1091 171.5517 calculate D2E/DX2 analyti|-71.922 -71.0909 calculate D2E/DX2 analyti|49.7771 49.9906 calculate D2E/DX2 analyti|-6.8952 -4.4598 calculate D2E/DX2 analyti|108.0737 112.8976 calculate D2E/DX2 analyti|-130.2272 -126.0209 calculate D2E/DX2 analyti|-155.2055 175.1778 calculate D2E/DX2 analyti|88.8918 58.3187 calculate D2E/DX2 analyti|-33.0104 -62.636 calculate D2E/DX2 analyti|83.4089 56.2884 calculate D2E/DX2 analyti|-32.4938 -60.5707 calculate D2E/DX2 analyti|-154.3959 178.4746 calculate D2E/DX2 analyti|-35.1549 -63.7171 calculate D2E/DX2 analyti|-151.0576 179.4238 calculate D2E/DX2 analyti|87.0403 58.4691 calculate D2E/DX2 analyti|-21.3459 23.2402 calculate D2E/DX2 analyti|-134.5039 -100.1562 calculate D2E/DX2 analyti|101.6968 127.4052 calculate D2E/DX2 analyti|100.2211 144.6492 calculate D2E/DX2 analyti|-12.9369 21.2528 calculate D2E/DX2 analyti|-136.7362 -111.1858 calculate D2E/DX2 analyti|-143.4799 -96.7946 calculate D2E/DX2 analyti|103.3621 139.8091 calculate D2E/DX2 analyti|-20.4372 7.3705 calculate D2E/DX2 analyti|-24.266 -9.0854 calculate D2E/DX2 analyti|96.136 103.6597 calculate D2E/DX2 analyti|-79.7247 -128.3818 calculate D2E/DX2 analyti|-144.7549 -126.1303 calculate D2E/DX2 analyti|-24.3529 -13.3852 calculate D2E/DX2 analyti|159.7864 114.5733 calculate D2E/DX2 analyti|91.2385 101.5649 calculate D2E/DX2 analyti|-148.3595 -145.69 calculate D2E/DX2 analyti|35.7798 -17.7315 calculate D2E/DX2 analyti|-4.3863 3.0024 calculate D2E/DX2 analyti|-172.7823 -171.2433 calculate D2E/DX2 analyti|175.0038 178.5854 calculate D2E/DX2 analyti|6.6078 4.3397 calculate D2E/DX2 analyti|-145.4629 -157.6793 calculate D2E/DX2 analyti|-30.7595 -42.3674 calculate D2E/DX2 analyti|87.6526 75.8061 calculate D2E/DX2 analyti|45.8592 28.0923 calculate D2E/DX2 analyti|160.5627 143.4042 calculate D2E/DX2 analyti|-81.0252 -98.4222 calculate D2E/DX2 analyti|1.0568 1.5198 calculate D2E/DX2 analyti|-176.9825 -176.0264 calculate D2E/DX2 analyti|-178.7766 -178.1745 calculate D2E/DX2 analyti|3.1842 4.2793 calculate D2E/DX2 analyti|-0.7649 -1.2377 calculate D2E/DX2 analyti|179.8382 179.121 calculate D2E/DX2 analyti|179.069 178.4592 calculate D2E/DX2 analyti|-0.328 -1.1821 calculate D2E/DX2 analyti|-0.4273 -0.5295 calculate D2E/DX2 analyti|179.6804 179.6009 calculate D2E/DX2 analyti|177.517 176.8973 calculate D2E/DX2 analyti|-2.3753 -2.9722 calculate D2E/DX2 analyti|-16.0426 -17.9886 calculate D2E/DX2 analyti|102.6727 101.2948 calculate D2E/DX2 analyti|-131.5723 -133.8539 calculate D2E/DX2 analyti|165.9917 164.5576 calculate D2E/DX2 analyti|-75.2931 -76.159 calculate D2E/DX2 analyti|50.4619 48.6923 calculate D2E/DX2 analyti|-0.4927 -0.741 calculate D2E/DX2 analyti|179.7154 179.6592 calculate D2E/DX2 analyti|179.4019 179.1318 calculate D2E/DX2 analyti|-0.39 -0.468 calculate D2E/DX2 analyti|0.7916 1.0331 calculate D2E/DX2 analyti|-179.748 -179.4155 calculate D2E/DX2 analyti|-179.4178 -179.3698 calculate D2E/DX2 analyti|0.0427 0.1816 calculate D2E/DX2 analyti|-0.1641 -0.0459 calculate D2E/DX2 analyti|179.2288 179.5924 calculate D2E/DX2 analyti|-179.6241 -179.5968 calculate D2E/DX2 analyti|-0.2311 0.0415 calculate D2E/DX2 analyti|-53.5661 -53.4798 calculate D2E/DX2 analyti|-167.5009 -167.5719 calculate D2E/DX2 analyti|71.7892 70.2045 calculate D2E/DX2 analyti|65.9988 66.4993 calculate D2E/DX2 analyti|-47.936 -47.5928 calculate D2E/DX2 analyti|-168.646 -169.8164 calculate D2E/DX2 analyti|179.6834 -179.9027 calculate D2E/DX2 analyti|65.7486 66.0053 calculate D2E/DX2 analyti|-54.9614 -56.2184 calculate D2E/DX2 analyti|43.7675 45.0011 calculate D2E/DX2 analyti|165.8956 167.3355 calculate D2E/DX2 analyti|-75.288 -73.739 calculate D2E/DX2 analyti|-73.8904 -72.9793 calculate D2E/DX2 analyti|48.2377 49.355 calculate D2E/DX2 analyti|167.0541 168.2806 calculate D2E/DX2 analyti|171.1166 171.9232 calculate D2E/DX2 analyti|-66.7553 -65.7424 calculate D2E/DX2 analyti|52.0611 53.1831 calculate D2E/DX2 analyti|-144.9888 -142.2636 calculate D2E/DX2 analyti|34.8484 37.3349 calculate D2E/DX2 analyti|92.9511 96.4558 calculate D2E/DX2 analyti|-87.2116 -83.9457 calculate D2E/DX2 analyti|-27.5094 -25.4965 calculate D2E/DX2 analyti|152.3278 154.102 calculate D2E/DX2 analyti|-178.0614 -178.2665 calculate D2E/DX2 analyti|4.0893 3.8168 calculate D2E/DX2 analyti|2.0967 2.1247 calculate D2E/DX2 analyti|-175.7525 -175.7919 calculate D2E/DX2 analyti|178.5318 178.8597 calculate D2E/DX2 analyti|-1.6179 -1.0489 calculate D2E/DX2 analyti|-1.6312 -1.5443 calculate D2E/DX2 analyti|178.219 178.547 calculate D2E/DX2 analyti|-1.0059 -1.1281 calculate D2E/DX2 analyti|-179.9161 -179.9736 calculate D2E/DX2 analyti|176.864 176.8112 calculate D2E/DX2 analyti|-2.0462 -2.0343 calculate D2E/DX2 analyti|0.0816 -0.0283 calculate D2E/DX2 analyti|179.9636 179.9712 calculate D2E/DX2 analyti|-179.7711 179.8819 calculate D2E/DX2 analyti|0.1109 -0.1186 calculate D2E/DX2 analyti|-0.5677 -0.4614 calculate D2E/DX2 analyti|-179.564 -179.5091 calculate D2E/DX2 analyti|178.3358 178.3761 calculate D2E/DX2 analyti|-0.6605 -0.6716 calculate D2E/DX2 analyti|1.029 1.0392 calculate D2E/DX2 analyti|-179.9742 -179.9128 calculate D2E/DX2 analyti|-178.8524 -178.9603 calculate D2E/DX2 analyti|0.1444 0.0877 calculate D2E/DX2 analyti|74.8041 73.9386 calculate D2E/DX2 analyti|-166.4321 -167.2613 calculate D2E/DX2 analyti|-46.1196 -47.0122 calculate D2E/DX2 analyti|-159.5095 -160.0968 calculate D2E/DX2 analyti|-40.7457 -41.2966 calculate D2E/DX2 analyti|79.5669 78.9524 calculate D2E/DX2 analyti|-40.0892 -40.8507 calculate D2E/DX2 analyti|78.6746 77.9495 calculate D2E/DX2 analyti|-161.0129 -161.8015 calculate D2E/DX2 analyti|150.007 152.432 calculate D2E/DX2 analyti|23.7173 25.6941 calculate D2E/DX2 analyti|-90.9552 -88.7558 calculate D2E/DX2 analyti|31.8675 34.1953 calculate D2E/DX2 analyti|-94.4222 -92.5426 calculate D2E/DX2 analyti|150.9054 153.0075 calculate D2E/DX2 analyti|-86.2058 -84.0082 calculate D2E/DX2 analyti|147.5045 149.2539 calculate D2E/DX2 analyti|32.832 34.804 calculate D2E/DX2 analyti|89.7351 91.8829 calculate D2E/DX2 analyti|-32.1557 -30.016 calculate D2E/DX2 analyti|-152.102 -149.8842 calculate D2E/DX2 analyti|-145.9233 -143.6666 calculate D2E/DX2 analyti|92.1859 94.4345 calculate D2E/DX2 analyti|-27.7604 -25.4337 calculate D2E/DX2 analyti|-26.5637 -24.5558 calculate D2E/DX2 analyti|-148.4545 -146.4547 calculate D2E/DX2 analyti|91.5993 93.6771 calculate D2E/DX2 analyti|-124.1279 -126.7861 calculate D2E/DX2 analyti|1.89 -0.582 calculate D2E/DX2 analyti|116.8407 114.0595 calculate D2E/DX2 analyti|116.3907 113.4757 calculate D2E/DX2 analyti|-117.5914 -120.3202 calculate D2E/DX2 analyti|-2.6407 -5.6787 calculate D2E/DX2 analyti|-1.8291 -4.8096 calculate D2E/DX2 analyti|124.1888 121.3945 calculate D2E/DX2 analyti|-120.8604 -123.964 calculate D2E/DX2 analyti|41.2804 40.5399 calculate D2E/DX2 analyti|161.442 160.7533 calculate D2E/DX2 analyti|-76.8988 -77.662 calculate D2E/DX2 analyti|-77.1696 -77.8587 calculate D2E/DX2 analyti|42.9921 42.3546 calculate D2E/DX2 analyti|164.6513 163.9394 calculate D2E/DX2 analyti|160.6627 160.0002 calculate D2E/DX2 analyti|-79.1757 -79.7865 calculate D2E/DX2 analyti|42.4835 41.7983 calculate D2E/DX2 analyti 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= 1.01D-06 NBF= 859 NBsUse= 855 1.00D-06 EigRej= 7.27D-07 NBFU= 855 Berny optimization. saddle point Step number 41 out of a maximum of 426 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00636 0.00043 0.00065 0.00114 0.00159 0.00240 0.00361 0.00417 0.00455 0.00468 0.00716 0.00736 0.00852 0.00962 0.00988 0.01101 0.01277 0.01313 0.01430 0.01584 0.01619 0.01649 0.01692 0.01734 0.01782 0.01817 0.01825 0.01827 0.01834 0.01913 0.01958 0.02110 0.02184 0.02269 0.02369 0.02384 0.02431 0.02490 0.02518 0.02614 0.02618 0.02685 0.02698 0.02760 0.02781 0.02793 0.02875 0.02880 0.02893 0.02920 0.02953 0.03723 0.03794 0.03898 0.03935 0.04083 0.04114 0.04149 0.04250 0.04263 0.04340 0.04348 0.04636 0.04674 0.04794 0.04937 0.05058 0.05106 0.05288 0.05322 0.05758 0.05776 0.05840 0.06097 0.06154 0.06227 0.06471 0.06690 0.06749 0.07159 0.07207 0.07333 0.07502 0.07988 0.09123 0.09393 0.09879 0.10168 0.10212 0.10374 0.11199 0.11213 0.11216 0.11286 0.11800 0.11887 0.11935 0.12187 0.12310 0.12371 0.12517 0.12554 0.12570 0.13000 0.13200 0.13254 0.14375 0.14429 0.15645 0.17766 0.17933 0.18043 0.18617 0.18809 0.18904 0.19097 0.19167 0.19321 0.19343 0.19514 0.19629 0.19866 0.19971 0.20719 0.21113 0.21543 0.21801 0.22074 0.22514 0.22830 0.23715 0.24276 0.24504 0.24958 0.25154 0.25579 0.26692 0.27488 0.27931 0.28303 0.29011 0.29389 0.29531 0.29910 0.30494 0.30673 0.31934 0.32342 0.33559 0.33717 0.33890 0.34088 0.34221 0.34366 0.34398 0.34522 0.34558 0.34814 0.34948 0.35133 0.35230 0.35455 0.35490 0.35499 0.35560 0.35772 0.35958 0.36212 0.36301 0.36564 0.36624 0.36766 0.36795 0.36824 0.36833 0.36851 0.36907 0.36973 0.37013 0.37042 0.37063 0.37132 0.37290 0.37936 0.38070 0.39960 0.41604 0.42204 0.42701 0.42877 0.43073 0.43205 0.43762 0.44118 0.45939 0.47641 0.48403 0.48431 0.48512 0.48714 0.48912 0.51483 0.52233 0.52282 0.52639 0.59646 0.85121 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R17 D110 D45 D50 A55 1 0.71403 0.15073 -0.14575 0.14560 -0.14440 D52 D35 D44 A51 A28 1.824131756e-05 -1.82590821e-03 Linear search 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 R76 R77 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 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 2.69186 2.63708 2.61388 2.66686 2.69117 2.60594 2.04836 2.66298 2.04834 2.62137 2.04988 2.04179 2.85850 2.76901 2.07564 2.91297 5.00510 2.64141 2.61869 2.30210 2.85192 2.06017 2.07304 2.90580 2.06256 2.06764 2.94411 2.06625 2.83879 2.05411 2.04877 2.05294 2.50081 1.91373 2.75446 2.64393 2.63375 2.05453 2.64502 2.86104 2.62852 2.05213 2.63524 2.04951 2.63084 2.04979 2.04979 2.06604 2.95767 2.84478 2.06616 2.87243 2.64180 2.64183 2.63401 2.05376 2.62896 2.05081 2.63092 2.04959 2.63518 2.04985 2.04977 2.86626 2.06311 2.05558 2.87751 2.88659 2.05832 2.05785 2.89680 2.88705 2.06770 2.06084 2.06046 2.06571 1.93641 2.12459 1.91382 2.24477 2.08007 1.87895 2.32415 2.07860 2.14332 2.06117 2.10462 2.09079 2.08775 2.13002 2.07784 2.07532 2.04841 2.10745 2.12732 1.78858 1.93083 1.94250 1.89892 1.94915 1.94758 1.89875 1.97685 2.28934 1.14333 2.09322 1.58290 1.93577 2.23624 2.10927 2.13317 1.96616 2.18366 1.87723 1.89504 1.94695 1.87608 1.93881 1.92734 1.90033 1.89882 1.97665 1.86259 1.91374 1.90820 1.93859 1.87208 1.86624 1.90176 1.97650 1.90556 1.19593 1.68909 2.02043 2.07598 2.12589 2.05748 2.07497 2.18724 2.02097 2.07945 2.16840 2.03126 2.10344 2.09398 2.08575 2.08021 2.06088 2.14142 2.09807 2.11314 2.07197 2.09923 2.08649 2.09746 2.09245 2.09451 2.09619 2.09275 2.08895 2.10144 1.89459 1.97480 1.96122 1.86848 1.83036 1.92594 1.85067 1.86271 1.96030 1.88245 2.00872 1.89233 2.07699 2.12585 2.08035 2.10365 2.09906 2.07987 2.09848 2.10470 2.08000 2.09276 2.08978 2.10049 2.09928 2.08710 2.09680 2.09129 2.09626 2.09551 1.94762 2.01690 1.81358 1.90842 1.86533 1.90365 1.95538 1.97966 1.84361 1.90750 1.87222 1.90081 1.78778 1.93402 1.93580 1.94219 1.97380 1.88968 1.80983 1.93383 1.92605 1.97763 1.92643 1.88964 1.98054 1.99172 1.87976 1.85618 1.87665 1.87334 0.01212 -3.13435 -3.13079 0.00592 -0.00593 3.13441 3.13726 -0.00559 -0.08555 2.98951 3.05461 -0.15352 -0.01189 -3.13818 3.13609 0.00979 0.07241 -1.16167 -3.13690 -3.07502 1.97407 -0.00115 0.00599 -3.12690 3.13301 0.00012 0.00020 -3.13756 3.13311 -0.00465 -0.00028 -3.14061 3.13748 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0.1709911 0.0670585 0.0614871 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= 849 849 849 849 849 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= 1.04D-06 NBF= 859 NBsUse= 854 1.00D-06 EigRej= 5.45D-07 NBFU= 854 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= 849 845 845 845 849 MxSgAt= 71 MxSgA2= 71. 1 0.6420 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.30D+02 6.34D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.69D+01 1.50D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.58D+00 1.41D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.91D-02 2.37D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.65D-04 1.69D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.52D-06 1.46D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.50D-08 1.42D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.81D-10 9.94D-07. 13 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.14D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.13D-14 1.17D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.60D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1630 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 517.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.594 6.043 560.071 38.393 23.507 445.835 423.113 28.919 446.938 12.201 22.209 393.828 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 -0.00632 0.01811 -0.00512 0.00452 -0.00555 0.00493 0.06038 -0.05948 0.00083 -0.00037 0.00110 -0.00060 -0.00070 -0.00234 0.00003 -0.00057 -0.00027 0.00008 0.00028 0.00829 0.00002 -0.00063 -0.03681 0.00563 0.06830 -0.01063 -0.01140 0.00259 0.00074 -0.03087 0.00313 -0.00000 0.00019 -0.00004 0.00002 -0.00001 -0.00003 -0.00000 0.00000 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-0.133 -0.002 0.135 -0.124 -0.002 0.126 49 C 13 0.6959 0.358 -0.6225 0.6959 -0.55 0.4618 0.177 0.7546 0.6319 -9.0E-4 1.0E-4 8.0E-4 -0.116 0.013 0.103 -0.041 0.005 0.037 -0.039 0.004 0.034 50 C 13 0.8657 0.4996 0.0319 -0.0333 -0.0061 0.9994 -0.4995 0.8663 -0.0114 -0.0013 6.0E-4 7.0E-4 -0.69 0.303 0.387 -0.246 0.108 0.138 -0.23 0.101 0.129 51 H 1 0.7476 -0.2772 -0.6035 0.3544 -0.602 0.7155 0.5616 0.7489 0.3518 -9.0E-4 3.0E-4 7.0E-4 -0.124 0.035 0.089 -0.044 0.013 0.032 -0.041 0.012 0.03 52 C 13 -0.5229 0.4978 0.6919 0.8522 0.291 0.4347 0.0151 0.817 -0.5764 -0.0039 0.0018 0.0022 -2.105 0.955 1.15 -0.751 0.341 0.41 -0.702 0.319 0.384 53 H 1 0.7272 0.1763 -0.6633 0.404 0.6713 0.6214 -0.5549 0.7199 -0.417 -0.001 -1.0E-4 0.0011 -0.14 -0.012 0.152 -0.05 -0.004 0.054 -0.047 -0.004 0.051 54 C 13 0.8686 0.4186 -0.2653 0.2939 -0.0041 0.9558 -0.399 0.9082 0.1266 -5.0E-4 2.0E-4 3.0E-4 -0.256 0.111 0.144 -0.091 0.04 0.051 -0.085 0.037 0.048 55 H 1 -0.5656 0.2648 0.781 0.8059 0.3782 0.4554 -0.1748 0.887 -0.4273 -7.0E-4 3.0E-4 4.0E-4 -0.365 0.159 0.206 -0.13 0.057 0.074 -0.122 0.053 0.069 56 H 1 0.7774 0.1307 -0.6153 0.4279 0.6071 0.6695 -0.4611 0.7838 -0.4161 -3.0E-4 1.0E-4 2.0E-4 -0.168 0.06 0.108 -0.06 0.021 0.039 -0.056 0.02 0.036 57 H 1 0.6609 -0.4478 0.6022 0.6038 0.7938 -0.0724 -0.4457 0.4115 0.795 -9.0E-4 4.0E-4 5.0E-4 -0.12 0.055 0.065 -0.043 0.02 0.023 -0.04 0.018 0.022 58 C 13 0.7724 0.1245 0.6228 0.092 0.9483 -0.3038 -0.6284 0.292 0.721 -0.001 5.0E-4 5.0E-4 -0.134 0.061 0.073 -0.048 0.022 0.026 -0.045 0.02 0.024 59 C 13 0.7266 -0.1138 0.6775 0.4282 0.8462 -0.3171 -0.5372 0.5206 0.6636 -4.0E-4 2.0E-4 2.0E-4 -0.055 0.026 0.029 -0.02 0.009 0.01 -0.018 0.009 0.01 60 C 13 0.5204 -0.4207 0.7431 0.7477 0.6448 -0.1586 -0.4124 0.6382 0.6501 -6.0E-4 3.0E-4 4.0E-4 -0.333 0.141 0.192 -0.119 0.05 0.068 -0.111 0.047 0.064 61 H 1 0.7403 -0.4981 0.4514 0.1661 0.7862 0.5952 -0.6514 -0.3657 0.6648 -5.0E-4 2.0E-4 3.0E-4 -0.254 0.117 0.138 -0.091 0.042 0.049 -0.085 0.039 0.046 62 H 1 0.6489 0.0599 0.7585 0.204 0.9467 -0.2493 0.733 -0.3165 -0.6021 -4.0E-4 2.0E-4 2.0E-4 -0.058 0.025 0.033 -0.021 0.009 0.012 -0.019 0.008 0.011 63 C 13 0.8315 0.3242 0.4511 -0.2464 -0.5125 0.8226 -0.4979 0.7952 0.3462 -7.0E-4 3.0E-4 4.0E-4 -0.386 0.166 0.22 -0.138 0.059 0.078 -0.129 0.055 0.073 64 H 1 0.5993 0.3363 0.7264 0.3639 0.6938 -0.6214 0.713 -0.6368 -0.2934 -0.0014 6.0E-4 8.0E-4 -0.732 0.331 0.4 -0.261 0.118 0.143 -0.244 0.111 0.134 65 H 1 0.8457 -0.083 0.5271 -0.4607 -0.612 0.6428 -0.2692 0.7865 0.5558 -3.0E-4 1.0E-4 1.0E-4 -0.142 0.065 0.078 -0.051 0.023 0.028 -0.048 0.022 0.026 66 H 1 0.64 -0.1875 0.7451 0.5749 0.7602 -0.3026 -0.5097 0.6221 0.5943 -2.0E-4 1.0E-4 1.0E-4 -0.117 0.05 0.067 -0.042 0.018 0.024 -0.039 0.017 0.022 67 H 1 0.6413 0.2658 0.7198 0.368 0.7166 -0.5925 0.6733 -0.6448 -0.3618 -3.0E-4 1.0E-4 2.0E-4 -0.147 0.06 0.086 -0.052 0.022 0.031 -0.049 0.02 0.029 68 H 1 0.4685 0.1101 0.8766 0.5454 0.7446 -0.385 0.695 -0.6584 -0.2888 -4.0E-4 2.0E-4 2.0E-4 -0.214 0.087 0.126 -0.076 0.031 0.045 -0.071 0.029 0.042 69 H 1 0.9333 -0.1037 0.3439 -0.352 -0.0734 0.9331 0.0715 0.9919 0.105 -0.0035 0.0017 0.0018 -0.133 0.065 0.069 -0.048 0.023 0.024 -0.044 0.022 0.023 70 N 14 -1.74239914e+01 -8.75298276e+00 -1.22655092e+01 5.46593928e+02 6.04322969e+00 5.60070944e+02 3.83931472e+01 2.35072235e+01 4.45834748e+02 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 -0.016964340 0.010804449 0.007335166 0.000580660 -0.003472644 0.013610192 -0.016237699 0.005971107 0.007187111 0.005955992 0.003168920 0.006161089 0.003209937 0.001771067 -0.007969491 -0.002923702 -0.004500557 0.000757662 0.014437154 -0.030309381 -0.014916448 -0.008104907 0.006147749 -0.015541772 0.004089295 -0.003855293 -0.001886387 0.004709050 -0.001159768 -0.004269639 0.000082950 0.000001185 -0.000031042 0.001738933 -0.001382913 -0.000695563 0.010684853 0.000296049 -0.004241215 -0.002000728 0.004880060 -0.000028396 -0.000283882 -0.005154185 -0.001728617 0.005600300 0.001522842 0.004549384 -0.005956753 0.000414575 -0.000351508 -0.000217103 -0.003741065 -0.001404170 -0.000017589 0.003648275 0.001382983 0.002366580 -0.000090250 -0.005717936 0.002686819 -0.000134981 0.001544408 -0.001029624 -0.000343378 -0.003824505 -0.004904506 0.014091223 0.022076578 -0.000216231 -0.000352589 -0.000029357 -0.004540475 -0.004477462 -0.001187675 -0.002052733 0.011018880 0.000344740 -0.001287885 -0.007601492 0.004971460 0.014406003 -0.002840001 -0.002708692 -0.000513957 0.000637628 0.004183910 -0.002422476 0.007179584 0.000093538 -0.000464309 -0.000033081 0.001916403 -0.000603005 0.000451573 -0.000049329 -0.004392564 -0.000178865 -0.001214211 -0.000490270 -0.000302199 -0.000077335 0.000281623 0.000081089 -0.000087577 0.000051798 0.000027446 -0.000045994 -0.000597654 -0.000428684 0.000033869 -0.001128313 0.000407111 -0.001232751 0.000016934 -0.000161327 -0.000449457 0.000046626 0.000013725 -0.000010066 0.000049580 -0.000014740 -0.000021403 -0.000477848 0.000415817 -0.000675469 0.001773331 -0.005889721 -0.003496290 0.003297916 0.000770854 0.001195314 0.002562104 -0.003573276 -0.007437712 -0.003745117 0.000009792 0.000181047 0.003644678 0.000608619 0.001285912 0.000566131 -0.000577961 -0.000304718 0.002157104 -0.002699659 0.000579383 0.000039701 -0.000011325 -0.000210004 -0.000167516 0.000152936 -0.000132267 0.002773531 -0.002717577 0.002215165 -0.001653495 0.002989475 -0.001317084 -0.002254969 0.002645870 -0.001911495 0.000097970 -0.000084100 0.000012494 -0.000205574 0.000479165 -0.000259045 0.000073487 -0.000039796 0.000021075 0.000338784 0.000011458 0.000616902 0.000111238 0.000023764 -0.000013630 -0.000090863 0.000215899 -0.000058570 0.000070674 0.000111447 -0.000001442 0.000260542 0.000168947 0.000402831 0.000171325 0.000146586 0.000055367 0.000026283 -0.000068475 0.000002716 -0.000051651 -0.000044153 -0.000192662 0.000035838 0.000012372 -0.000020644 -0.000032976 -0.000011627 -0.000041487 -0.000001446 -0.000005266 0.000039262 0.000021877 -0.000025515 0.000001678 -0.002378828 0.004624918 0.003093409 -0.000606614 0.000360850 -0.000057992 0.030309381 0.004799819 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.6206 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.32D+02 6.43D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.71D+01 1.50D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.58D+00 1.41D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.89D-02 2.34D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.61D-04 1.69D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.48D-06 1.51D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.44D-08 1.40D-05. 122 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.78D-10 1.04D-06. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.12D-12 1.07D-07. 4 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.06D-14 1.20D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.63D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1629 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 518.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6048 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.33D+02 6.54D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.75D+01 1.51D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.58D+00 1.43D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.29D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.56D-04 1.67D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.41D-06 1.55D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.31D-08 1.37D-05. 124 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.64D-10 9.98D-07. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.99D-12 9.20D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.95D-14 9.73D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.27D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 519.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5935 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.34D+02 6.66D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.76D+01 1.49D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.58D+00 1.52D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.80D-02 2.18D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.41D-04 1.72D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.19D-06 1.47D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.11D-08 1.45D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.47D-10 9.49D-07. 13 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.74D-12 9.31D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.60D-14 9.85D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.88D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1629 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 520.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5865 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.36D+02 6.77D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.79D+01 1.49D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.57D+00 1.59D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.76D-02 2.09D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.36D-04 1.73D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.13D-06 1.49D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.06D-08 1.39D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.42D-10 9.40D-07. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.66D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.50D-14 1.00D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.61D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 521.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6053 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.37D+02 6.85D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.79D+01 1.51D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.59D+00 1.67D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.78D-02 2.05D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.38D-04 1.73D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.20D-06 1.52D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.14D-08 1.34D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.48D-10 1.02D-06. 14 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.67D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.50D-14 9.12D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.74D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1630 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 522.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6223 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.38D+02 6.90D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.80D+01 1.53D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.60D+00 1.74D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.80D-02 2.03D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.39D-04 1.73D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.27D-06 1.69D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.34D-08 1.35D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.90D-10 1.01D-06. 14 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.12D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.60D-14 8.41D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.60D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 523.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6382 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.40D+02 6.92D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.81D+01 1.54D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.62D+00 1.81D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.82D-02 2.05D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.39D-04 1.76D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.27D-06 1.82D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.32D-08 1.39D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.73D-10 1.11D-06. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.03D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.68D-14 1.10D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.78D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1634 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 524.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6536 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22055 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D+02 6.99D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.82D+01 1.56D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.63D+00 1.87D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.83D-02 2.09D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.39D-04 1.79D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.27D-06 1.93D-04. 211 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.33D-08 1.45D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.72D-10 1.17D-06. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.98D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.66D-14 1.02D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.91D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.76D-14 Solved reduced A of dimension 1634 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 525.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6681 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.42D+02 7.05D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.83D+01 1.57D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.65D+00 1.93D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.84D-02 2.13D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.39D-04 1.81D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.28D-06 2.05D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.36D-08 1.54D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.77D-10 1.16D-06. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.05D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.63D-14 1.12D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.83D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1634 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 525.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6819 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.43D+02 7.06D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.84D+01 1.58D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.66D+00 1.99D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.84D-02 2.16D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.38D-04 1.83D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.26D-06 2.16D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.34D-08 1.63D-05. 123 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.71D-10 1.18D-06. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.97D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.66D-14 9.30D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.11D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1630 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 526.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6939 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.43D+02 7.04D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.86D+01 1.58D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.67D+00 2.05D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.84D-02 2.18D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.34D-04 1.85D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.21D-06 2.24D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.31D-08 1.70D-05. 123 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.72D-10 1.05D-06. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.00D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.54D-14 1.01D-08. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.88D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1629 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 526.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7054 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 7.05D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.88D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.69D+00 2.11D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.84D-02 2.21D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.33D-04 1.87D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.19D-06 2.31D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.28D-08 1.73D-05. 124 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.61D-10 1.03D-06. 14 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.84D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D-14 9.15D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.81D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1629 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7164 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 7.06D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.90D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.71D+00 2.17D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.85D-02 2.24D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.33D-04 1.90D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.18D-06 2.37D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.28D-08 1.76D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.60D-10 9.80D-07. 14 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.80D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.33D-14 9.10D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.69D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1630 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7267 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 7.06D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.92D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.72D+00 2.23D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.86D-02 2.27D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.32D-04 1.93D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.17D-06 2.42D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.28D-08 1.78D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.56D-10 9.41D-07. 14 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.76D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.28D-14 9.18D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.60D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1629 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7362 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.45D+02 7.06D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.93D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.74D+00 2.27D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.30D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.32D-04 1.95D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.16D-06 2.47D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.27D-08 1.79D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.53D-10 9.10D-07. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.74D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.27D-14 9.48D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.55D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7451 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.45D+02 7.04D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.95D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.75D+00 2.32D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.33D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.31D-04 1.97D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.14D-06 2.51D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.26D-08 1.79D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-10 9.17D-07. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.72D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.24D-14 9.62D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.64D-14 Solved reduced A of dimension 1632 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7536 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.45D+02 7.01D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.97D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.76D+00 2.36D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.35D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.31D-04 1.98D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.13D-06 2.55D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.25D-08 1.80D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.49D-10 9.20D-07. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.75D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.25D-14 9.75D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.42D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7617 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 6.97D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 3.98D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.78D+00 2.40D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.37D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.30D-04 1.99D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.11D-06 2.57D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.24D-08 1.80D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.50D-10 1.01D-06. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.79D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.29D-14 9.96D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.52D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7691 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 6.93D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.00D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.79D+00 2.44D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.39D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.29D-04 2.00D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.10D-06 2.58D-04. 208 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.24D-08 1.79D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.53D-10 1.09D-06. 15 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.87D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.36D-14 1.00D-08. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.56D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1631 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7769 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 6.82D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.01D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.80D+00 2.47D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.86D-02 2.40D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.27D-04 1.98D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.10D-06 2.58D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.21D-08 1.76D-05. 124 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.49D-10 1.12D-06. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.88D-12 1.01D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.33D-14 9.55D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1632 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7827 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 6.78D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.02D+01 1.60D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.82D+00 2.51D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.87D-02 2.42D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.27D-04 2.00D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.11D-06 2.58D-04. 209 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.22D-08 1.75D-05. 124 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.50D-10 1.10D-06. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.90D-12 9.75D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.34D-14 9.41D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.48D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 1633 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7882 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 6.74D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.04D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.83D+00 2.55D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.88D-02 2.45D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.29D-04 2.03D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.11D-06 2.56D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.22D-08 1.73D-05. 123 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.50D-10 1.09D-06. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.91D-12 9.63D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.32D-14 8.96D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.37D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1633 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 529.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7939 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22076 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.43D+02 6.69D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.06D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.85D+00 2.59D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.89D-02 2.48D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.31D-04 2.06D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.12D-06 2.54D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.23D-08 1.71D-05. 123 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-10 1.08D-06. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 4.95D-12 9.67D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.36D-14 8.64D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.42D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.40D-14 Solved reduced A of dimension 1633 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7995 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.43D+02 6.64D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.08D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.86D+00 2.62D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.91D-02 2.53D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.33D-04 2.08D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.13D-06 2.51D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.23D-08 1.68D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.54D-10 1.07D-06. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.00D-12 9.70D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D-14 8.15D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.41D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 1635 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8046 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.42D+02 6.59D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.10D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.87D+00 2.66D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.92D-02 2.57D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.35D-04 2.11D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.14D-06 2.49D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.23D-08 1.66D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.56D-10 1.05D-06. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.05D-12 9.66D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.46D-14 8.22D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.42D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1635 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8090 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.42D+02 6.54D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.11D+01 1.59D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.88D+00 2.68D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.93D-02 2.62D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.38D-04 2.13D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.15D-06 2.46D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.22D-08 1.64D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.59D-10 1.02D-06. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.09D-12 9.58D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.52D-14 8.70D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.47D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 1634 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8128 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.42D+02 6.49D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.13D+01 1.58D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.90D+00 2.71D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.94D-02 2.68D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.41D-04 2.16D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.17D-06 2.43D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.23D-08 1.61D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.62D-10 9.70D-07. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.13D-12 9.55D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.58D-14 8.84D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1635 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8165 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D+02 6.57D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.15D+01 1.58D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.91D+00 2.74D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.96D-02 2.74D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.44D-04 2.18D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.20D-06 2.40D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.23D-08 1.59D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.63D-10 9.12D-07. 18 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.17D-12 9.50D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.62D-14 9.03D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.54D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1636 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8203 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D+02 6.67D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.17D+01 1.57D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.93D+00 2.77D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 3.98D-02 2.81D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.49D-04 2.17D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.25D-06 2.36D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.25D-08 1.56D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.61D-10 9.25D-07. 18 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.15D-12 9.34D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.63D-14 9.63D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.44D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1636 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8231 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D+02 6.78D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.21D+01 1.56D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.95D+00 2.81D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.02D-02 2.89D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.58D-04 2.15D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.33D-06 2.32D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.29D-08 1.54D-05. 128 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.68D-10 9.20D-07. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.26D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 4.84D-14 9.98D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 5.92D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1638 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8277 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D+02 6.90D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.23D+01 1.55D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.96D+00 2.83D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.05D-02 2.99D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.64D-04 2.17D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.37D-06 2.30D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.33D-08 1.54D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.81D-10 9.42D-07. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.41D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.01D-14 9.68D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.30D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1636 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 528.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8329 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.40D+02 7.00D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.25D+01 1.55D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.98D+00 2.86D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.07D-02 3.08D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.70D-04 2.18D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.42D-06 2.27D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.38D-08 1.53D-05. 125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.91D-10 1.01D-06. 18 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.52D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.13D-14 9.36D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.48D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1636 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8395 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.41D+02 7.03D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.27D+01 1.54D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 1.99D+00 2.89D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.09D-02 3.14D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.78D-04 2.14D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.51D-06 2.24D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.39D-08 1.50D-05. 127 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.79D-10 1.07D-06. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.40D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.12D-14 9.05D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.53D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1637 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8428 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.44D+02 7.06D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.31D+01 1.53D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.01D+00 2.91D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.15D-02 3.20D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.89D-04 2.19D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.64D-06 2.26D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.47D-08 1.51D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.87D-10 1.09D-06. 19 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.31D-14 9.66D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.84D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1638 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8462 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.47D+02 7.03D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.34D+01 1.53D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.03D+00 2.92D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.19D-02 3.24D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 5.98D-04 2.23D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.74D-06 2.27D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.53D-08 1.52D-05. 128 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.94D-10 1.11D-06. 20 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.60D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.44D-14 1.00D-08. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.95D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1641 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8502 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.48D+02 6.94D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.36D+01 1.52D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.04D+00 2.94D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.21D-02 3.26D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 6.03D-04 2.25D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.79D-06 2.26D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.56D-08 1.50D-05. 128 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.97D-10 1.11D-06. 20 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.63D-12 1.04D-07. 4 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.51D-14 1.02D-08. 3 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 7.11D-16 1.68D-09. 1 vectors produced by pass 11 Test12= 1.85D-13 1.00D-09 XBig12= 2.74D-16 1.07D-09. 1 vectors produced by pass 12 Test12= 1.85D-13 1.00D-09 XBig12= 2.27D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.21D-14 Solved reduced A of dimension 1645 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8546 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.49D+02 6.84D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.37D+01 1.52D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.05D+00 2.95D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.23D-02 3.27D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 6.07D-04 2.27D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.83D-06 2.25D-04. 210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.57D-08 1.49D-05. 129 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.98D-10 1.11D-06. 19 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.65D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.52D-14 1.05D-08. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 7.09D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.09D-14 Solved reduced A of dimension 1641 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 527.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8598 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.50D+02 6.74D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.38D+01 1.52D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.06D+00 2.96D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.24D-02 3.28D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 6.11D-04 2.27D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.86D-06 2.24D-04. 211 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.55D-08 1.47D-05. 127 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.89D-10 1.06D-06. 20 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.57D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.54D-14 1.09D-08. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 7.12D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1641 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 526.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8672 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.51D+02 6.65D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.39D+01 1.52D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.06D+00 2.97D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.25D-02 3.27D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 6.13D-04 2.25D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.89D-06 2.23D-04. 211 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.49D-08 1.46D-05. 128 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.56D-10 9.26D-07. 17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.15D-12 9.54D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.26D-14 8.61D-09. 2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.57D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1639 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 526.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8765 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22069 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 16106127360 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.52D+02 6.60D+00. AX will form 72 AO Fock derivatives at one time. 213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.40D+01 1.51D+00. 213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.07D+00 2.98D-01. 213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.28D-02 3.26D-02. 213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 6.18D-04 2.24D-03. 213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 6.93D-06 2.22D-04. 211 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.51D-08 1.45D-05. 126 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.57D-10 9.13D-07. 16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.14D-12 9.22D-08. 3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.34D-14 8.97D-09. 1 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 6.74D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1635 with 216 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 525.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /opt/share/sw/Gaussian16/g16/l716.exe) open 1 1 1 -1478.64112208981 -1478.88790451308 -0.246782423269 -1479.09788043590 -0.209975922826 -1479.17329876543 -0.075418329533 -1479.17717299246 -0.003874227022 -1479.17781635526 -0.000643362802 -1479.17814346778 -0.000327112521 -1479.17827059656 -0.000127128785 -1479.17836295586 -0.000092359297 -1479.17841447735 -0.000051521484 -1479.17843524428 -0.000020766929 -1479.17844058947 -0.000005345197 -1479.17844219068 -0.000001601207 -1479.17844247553 -0.000000284852 -1479.17844251290 -0.000000037373 -1479.17844252298 -0.000000010078 -1479.17844252701 -0.000000004028 -1479.17844252792 -0.000000000912 -1479.17844252839 -0.000000000472 -1479.17844252847 -0.000000000072 -1479.17844252858 -0.000000000119 -1479.17844252861 -0.000000000022 -1479.17844252866 -0.000000000053 -1479.17844252850 0.000000000161 -1479.17844252865 -0.000000000146 -1479.17844252858 0.000000000061 -1479.17844253 26 0.8824 1.465441788797e+03 -1.109937968758e+04 4.289908979567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16106127360 LenX= 16104629559 LenY= 16103890819 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8824 Using compressed storage, NAtomX= 71. Will process 72 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 -10.45993 -10.45671 -10.45555 -10.42542 -10.42341 -10.42190 -10.41947 -10.41268 -10.39848 -10.39417 -10.39024 -10.38588 -10.38199 -10.37828 -10.37646 -10.37524 -10.37456 -10.37173 -10.36959 -10.36951 -10.36844 -10.36827 -10.36766 -10.36631 -10.36516 -10.36425 -10.36326 -10.36160 -10.36063 -10.35576 -10.35326 -1.20722 -1.19705 -1.17818 -1.13865 -1.04519 -1.03117 -1.02364 -1.00666 -0.99421 -0.96932 -0.95633 -0.93958 -0.92613 -0.91873 -0.91626 -0.91222 -0.90412 -0.90094 -0.88439 -0.85596 -0.83487 -0.82084 -0.80867 -0.79739 -0.78469 -0.77729 -0.76781 -0.76516 -0.76378 -0.75902 -0.75297 -0.73296 -0.71914 -0.70083 -0.69576 -0.68284 -0.67779 -0.67268 -0.66014 -0.65193 -0.64239 -0.63736 -0.62896 -0.62522 -0.62309 -0.61474 -0.61190 -0.60982 -0.60808 -0.59199 -0.59134 -0.58971 -0.58708 -0.58142 -0.57900 -0.57629 -0.56847 -0.56755 -0.56635 -0.56106 -0.55814 -0.54966 -0.54813 -0.54157 -0.53612 -0.52812 -0.52383 -0.51951 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2.02301 2.03107 2.03704 2.04107 2.04413 2.04722 2.05099 2.05785 2.06365 2.06716 2.07021 2.07189 2.07405 2.08274 2.08912 2.09043 2.09642 2.09760 2.10580 2.11015 2.11593 2.12175 2.12650 2.12914 2.14964 2.16074 2.16236 2.16285 2.17696 2.18783 2.19735 2.19768 2.21080 2.21543 2.22331 2.22482 2.22873 2.24397 2.25718 2.26102 2.26945 2.27486 2.28420 2.30086 2.30864 2.31218 2.31380 2.31703 2.32222 2.32513 2.33900 2.34212 2.34692 2.35309 2.35730 2.36206 2.37234 2.37649 2.38470 2.40598 2.41150 2.41704 2.42161 2.42631 2.43159 2.43452 2.43546 2.44090 2.44452 2.44494 2.44987 2.45442 2.45804 2.46387 2.46429 2.47290 2.47915 2.49232 2.49590 2.50311 2.50598 2.50969 2.51175 2.51916 2.52268 2.52614 2.53111 2.53283 2.54057 2.54441 2.55339 2.56010 2.56562 2.56735 2.57573 2.58252 2.58783 2.59387 2.59629 2.60146 2.60649 2.61043 2.61613 2.62240 2.62708 2.63023 2.63610 2.63650 2.63737 2.64435 2.64958 2.65479 2.65963 2.66564 2.66803 2.67145 2.67770 2.69200 2.69397 2.70171 2.70954 2.71232 2.71651 2.72540 2.72987 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