TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node044.lawrence Local memory allocated for RDGRAD: 9 MiB 2023-07-11T00:27:44.833 v 1-6 v def2-TZVP o 7-23,66,73,78 o def2-TZVP c 24,28-29,35-36,43-44,51-52,58-59,67,74,79 c def2-TZVP h 25-27,30-34,37-42,45-50,53-57,60-65,68-72,75-77,80-84 h def2-TZVP uhf dft pbe0 m4 rij v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 793.7868000000007 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disp3 c1 c1(z) v o c h 6 20 14 44 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) c1 c1(z) v o c h 6 20 14 44 92 46 46 8 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) rdgrad node044.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 Local memory allocated for RDGRAD: 9 MiB statpt node044.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-11T00:29:31.011 793.7868000000007 AuxInfo=1/0/N:74,73;79,78;24,12;67,13;29,15;36,17;43,18;44,19;51,20;52,21;58,22;59,23;28,14;35,16;7;8;9;10;11;66;2;4;5;6;1;3/CRV:;;10*2.1;2*2-1;;;;;;;;;;;;/rA:84nVVVVVVO1O1O1O1O1O3O3OO3OO3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHHO3CHHHO3CHHHHH/rB:;;;;;s1;s3;s4;s5;s6;s1s6;s2s5;s3;s2s4;s1;s2s4;s3s5;s4s6;s3s5;s4s6;s2s5;s1s6;s12;s24;s24;s24;s14;s15;s28;s29;s28;s28;s29;s16;s17;s35;s36;s35;s36;s35;s36;s18;s19;s43;s44;s43;s44;s43;s44;s20;s21;s51;s52;s52;s51;s52;s22;s23;s58;s59;s58;s59;s58;s59;s2;s13;s67;s67;s67;s29;s51;s3;s73;s74;s74;s74;s1;s78;s79;s79;s79;s78;s73;/rC:3.0825,1.7657,-.1067;-3.447,-.6652,-.2115;1.8189,-2.7769,.151;-2.6495,2.2846,.355;-1.259,-2.8951,-.3209;.3473,3.1276,.4799;4.1976,2.858,-.1681;2.4669,-4.2065,.1608;-3.716,3.3953,.635;-1.7539,-4.3312,-.6915;.5976,4.6117,.9059;1.8308,2.1393,1.3798;-2.3348,-1.6944,-1.5006;2.3625,-1.5369,1.4918;-2.9644,1.0242,-1.1141;3.3561,.4934,-1.5507;-3.4347,.6779,1.2481;.1065,-3.1728,1.0879;-1.2539,3.2368,-.6954;.4313,-2.3429,-1.1819;-1.0546,2.1922,1.4988;-2.4148,-1.9065,.921;1.4418,2.4349,-.9902;2.3483,2.5676,2.6238;3.1333,1.8814,2.9505;2.764,3.575,2.533;1.5555,2.5853,3.3759;1.865,-1.4417,2.8012;-2.6904,1.1828,-2.4852;.7753,-1.5324,2.818;-3.6069,1.0396,-3.0646;2.2902,-2.223,3.4411;2.1376,-.4688,3.2249;-2.3047,2.184,-2.6776;4.1027,.8189,-2.6948;-4.5001,.8315,2.1641;3.896,.102,-3.4988;-4.8755,-.1474,2.475;3.8544,1.8185,-3.0654;-5.32,1.3922,1.7085;5.1796,.8046,-2.4857;-4.1546,1.3772,3.048;.0378,-4.2704,1.9741;-1.5417,4.4375,-1.3818;.6853,-4.0927,2.8381;-1.7331,5.246,-.6718;-.9872,-4.4101,2.3272;-2.4271,4.3095,-2.0121;.3656,-5.1829,1.47;-.6951,4.7195,-2.0152;.5848,-1.8046,-2.4755;-.9057,1.5354,2.7373;-.3094,-1.2395,-2.7435;-1.7455,.8585,2.8959;-.8751,2.2679,3.5489;.7335,-2.6062,-3.2055;.0188,.954,2.7375;-2.4722,-2.0462,2.3199;1.1758,2.4554,-2.3712;-2.9351,-1.166,2.7653;.1036,2.564,-2.5388;-3.0615,-2.9292,2.5846;1.5077,1.5175,-2.8209;-1.4649,-2.1507,2.7272;1.7019,3.2884,-2.8482;-4.9306,-1.0967,-.4463;-2.8971,-2.2173,-2.6883;-2.1095,-2.6329,-3.3239;-3.4139,-1.4282,-3.2407;-3.6114,-3.0108,-2.4547;-1.9435,.4537,-2.8081;1.4406,-1.1273,-2.5027;3.2814,-1.901,-1.0048;3.9848,-2.6555,-1.9753;4.2121,-3.6331,-1.5525;3.3871,-2.7926,-2.8828;4.9158,-2.1456,-2.2366;3.8898,.3477,1.1143;5.2345,-.0558,.9128;5.875,.814,1.0569;5.4949,-.8302,1.6373;5.381,-.4476,-.0967;3.274,-.4923,1.2583;3.32,-.8769,-1.2385;/R:/0/N:74,28,79,35,43,51,24,59,58,67,44,52,29,36,8,7,10,11,66,9,73,14,78,16,18,20,12,23,22,13,19,21,15,17,3,1,5,6,2,4/E:(1,3)(2,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40)/CRV:15.1,16.1,17.1,18.1,19.1,20.1,21.3,23.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3 -0.07460700 0.11406339 0.05907968 -0.00545816 0.09462005 0.04869324 ridft node044.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-11T00:29:32.829 793.7868000000007 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-0.07461917 0.11415429 0.05906796 -0.00546921 0.09470108 0.04868300 rdgrad node044.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2023-07-11T00:27:44.833 statpt node044.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2023-07-11T00:29:31.011 793.7868000000007 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a 1588 216 1588 216 yes 0.0000002 0.0000010 yes 0.0001409 0.0005000 yes 0.0000166 0.0005000 yes 0.0009386 0.0010000 yes 0.0000916 0.0001000 a 1588 216 1588 216 10623.040062056 -0.111889920 212a|213a|214a|215a|216a|217a|218a|219a|220a|221a -0.25223 -0.25050 -0.24920 -0.24745 -0.24149 -0.05284 -0.04714 -0.04334 -0.04259 -0.04123 -6.8636 -6.8165 -6.7813 -6.7336 -6.5713 -1.4378 -1.2828 -1.1792 -1.1588 -1.1219 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 206a|207a|208a|209a|210a|211a|212a|213a|214a|215a -0.30694 -0.30573 -0.30441 -0.30083 -0.29634 -0.04571 -0.03947 -0.03358 -0.03095 -0.02739 -8.3524 -8.3193 -8.2835 -8.1860 -8.0640 -1.2439 -1.0740 -0.9138 -0.8423 -0.7452 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 12.07745614 426.000000 -426.000000 0.000000 6.000000 -2.329884 3.516746 1.186862 40.342660 -40.858873 -0.516213 20.738956 -21.118328 -0.379372 3.4281 -228.879656 56.090479 10961.060100 -11193.888628 -232.828528 9311.057161 -9568.158583 -257.101421 3377.686482 -3574.395502 -196.709019 -86.415411 80.096718 -6.318692 -238.415765 233.764670 -4.651095 282.486852 -290.464924 -7.978072 a 1588 216 1588 216 yes 0.0000002 0.0000010 yes 0.0001409 0.0005000 yes 0.0000166 0.0005000 yes 0.0009386 0.0010000 yes 0.0000916 0.0001000 a 1588 216 1588 216 10623.040062056 -0.111889920 212a|213a|214a|215a|216a|217a|218a|219a|220a|221a -0.25223 -0.25050 -0.24920 -0.24745 -0.24149 -0.05284 -0.04714 -0.04334 -0.04259 -0.04123 -6.8636 -6.8165 -6.7813 -6.7336 -6.5713 -1.4378 -1.2828 -1.1792 -1.1588 -1.1219 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 206a|207a|208a|209a|210a|211a|212a|213a|214a|215a -0.30694 -0.30573 -0.30441 -0.30083 -0.29634 -0.04571 -0.03947 -0.03358 -0.03095 -0.02739 -8.3524 -8.3193 -8.2835 -8.1860 -8.0640 -1.2439 -1.0740 -0.9138 -0.8423 -0.7452 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 12.07745614 426.000000 -426.000000 0.000000 6.000000 -2.329884 3.516746 1.186862 40.342660 -40.858873 -0.516213 20.738956 -21.118328 -0.379372 3.4281 -228.879656 56.090479 10961.060100 -11193.888628 -232.828528 9311.057161 -9568.158583 -257.101421 3377.686482 -3574.395502 -196.709019 -86.415411 80.096718 -6.318692 -238.415765 233.764670 -4.651095 282.486852 -290.464924 -7.978072 alpha a 1-216 beta a 1-210