TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node021.lawrence 2023-07-20T13:19:29.563 cl 1 cl def2-TZVP v 2-7 v def2-TZVP o 8-24,67 o def2-TZVP c 25,29-30,36-37,44-45,52-53,59-60,68 c def2-TZVP h 26-28,31-35,38-43,46-51,54-58,61-66,69-73 h def2-TZVP uhf dft b3-lyp m4 rij cl v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s5p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 773.2196000000006 AuxInfo=1/0/N:25,13;68,14;29,15;30,16;36,17;37,18;44,19;45,20;52,21;53,22;59,23;60,24;1;8;9;10;11;12;67;2;3;4;5;6;7/CRV:12*2.1;;;;;;;;;;;;;/rA:73nCl0VVVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHH/rB:;;;;;;s2;s4;s5;s6;s7;s2s7;s3s6;s2s4;s3s5;s2s4;s3s5;s4s6;s5s7;s4s6;s5s7;s3s6;s2s7;s13;s25;s25;s25;s15;s16;s29;s30;s29;s29;s30;s17;s18;s36;s37;s36;s37;s36;s37;s19;s20;s44;s45;s44;s45;s44;s45;s21;s22;s52;s53;s53;s52;s53;s23;s24;s59;s60;s59;s60;s59;s60;s3;s14;s68;s68;s68;s30;s52;/rC:;2.6095,-1.6235,-.0066;-2.6092,1.6234,.0067;2.7051,1.4471,.003;-2.7048,-1.4472,-.0029;.0993,3.0747,-.0032;-.0991,-3.0749,.0032;3.9458,-2.4475,-.0045;4.0893,2.1874,-.0005;-4.089,-2.1876,.0007;.1512,4.6438,-.0003;-.1509,-4.6439,.0002;1.3976,-2.6201,-1.2416;-1.3973,2.62,1.2417;2.8309,-.0898,-1.2349;-2.8308,.0897,1.235;2.9618,-.0998,1.2386;-2.9616,.0997,-1.2386;1.564,2.5188,-1.2401;-1.5637,-2.519,1.2402;1.4924,2.4113,1.2331;-1.4921,-2.4115,-1.2331;-1.3423,2.5027,-1.2307;1.3425,-2.5027,1.2307;1.9077,-3.5893,-2.1209;2.7163,-3.1643,-2.7254;2.3042,-4.4482,-1.5705;1.1178,-3.9411,-2.7927;2.391,-.0398,-2.5653;-2.3909,.0397,2.5654;3.0077,.6666,-3.1307;-3.0079,-.6664,3.1308;2.4791,-1.0241,-3.0302;1.3473,.2819,-2.613;-1.3473,-.2823,2.6133;4.0564,-.1419,2.1177;-4.0566,.1417,-2.1172;4.9979,-.2344,1.5673;-4.0972,-.7745,-2.716;4.0962,.7738,2.7172;-3.9633,.9972,-2.7943;3.9632,-.998,2.7941;-4.9978,.2352,-1.5664;2.1496,3.441,-2.1227;-2.1494,-3.4412,2.1226;2.8366,2.9269,-2.803;-2.8368,-2.9272,2.8025;1.3768,3.9391,-2.718;-1.3767,-3.9391,2.7183;2.7094,4.2061,-1.5757;-2.7088,-4.2065,1.5755;1.2288,2.0532,2.5629;-1.2288,-2.0533,-2.5629;2.1302,1.653,3.0322;-2.1303,-1.6531,-3.032;-.9087,-2.9362,-3.1257;.4402,1.2975,2.6084;-.4401,-1.2976,-2.6084;-1.1666,2.0984,-2.5618;1.1667,-2.0985,2.5619;-.9094,1.0371,-2.6103;2.0916,-2.2671,3.123;-2.0916,2.2666,-3.1228;.3683,-2.6779,3.0307;-.3685,2.6781,-3.0308;.9099,-1.037,2.6104;-3.9456,2.4473,.0045;-1.9076,3.5894,2.1206;-1.1181,3.9408,2.793;-2.7169,3.1649,2.7245;-2.3033,4.4486,1.5699;-2.4788,1.0241,3.0302;.9087,2.9362,3.1256;/R:/0/N:25,60,29,36,45,53,44,52,30,37,59,68,8,12,9,10,11,67,13,24,15,17,20,22,19,21,16,18,23,14,2,7,4,5,6,3;1/E:(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);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3; disp3 cl v o c h 1 6 18 12 36 63 92 46 46 8 37 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s5p2d1f|14s9p3d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.00018478 -0.00012093 0.00005904 0.00017373 -0.00011801 0.00005914 2023-07-20T13:41:16.427 -7957.953809767 773.2196000000006 AuxInfo=1/0/N:25,13;68,14;29,15;30,16;36,17;37,18;44,19;45,20;52,21;53,22;59,23;60,24;1;8;9;10;11;12;67;2;3;4;5;6;7/CRV:12*2.1;;;;;;;;;;;;;/rA:73nCl0VVVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHH/rB:;;;;;;s2;s4;s5;s6;s7;s2s7;s3s6;s2s4;s3s5;s2s4;s3s5;s4s6;s5s7;s4s6;s5s7;s3s6;s2s7;s13;s25;s25;s25;s15;s16;s29;s30;s29;s29;s30;s17;s18;s36;s37;s36;s37;s36;s37;s19;s20;s44;s45;s44;s45;s44;s45;s21;s22;s52;s53;s53;s52;s53;s23;s24;s59;s60;s59;s60;s59;s60;s3;s14;s68;s68;s68;s30;s52;/rC:;2.6095,-1.6235,-.0066;-2.6092,1.6234,.0067;2.7051,1.4471,.003;-2.7048,-1.4472,-.0029;.0993,3.0747,-.0032;-.0991,-3.0749,.0032;3.9458,-2.4475,-.0045;4.0893,2.1874,-.0005;-4.089,-2.1876,.0007;.1512,4.6438,-.0003;-.1509,-4.6439,.0002;1.3976,-2.6201,-1.2416;-1.3973,2.62,1.2417;2.8309,-.0898,-1.2349;-2.8308,.0897,1.235;2.9618,-.0998,1.2386;-2.9616,.0997,-1.2386;1.564,2.5188,-1.2401;-1.5637,-2.519,1.2402;1.4924,2.4113,1.2331;-1.4921,-2.4115,-1.2331;-1.3423,2.5027,-1.2307;1.3425,-2.5027,1.2307;1.9077,-3.5893,-2.1209;2.7163,-3.1643,-2.7254;2.3042,-4.4482,-1.5705;1.1178,-3.9411,-2.7927;2.391,-.0398,-2.5653;-2.3909,.0397,2.5654;3.0077,.6666,-3.1307;-3.0079,-.6664,3.1308;2.4791,-1.0241,-3.0302;1.3473,.2819,-2.613;-1.3473,-.2823,2.6133;4.0564,-.1419,2.1177;-4.0566,.1417,-2.1172;4.9979,-.2344,1.5673;-4.0972,-.7745,-2.716;4.0962,.7738,2.7172;-3.9633,.9972,-2.7943;3.9632,-.998,2.7941;-4.9978,.2352,-1.5664;2.1496,3.441,-2.1227;-2.1494,-3.4412,2.1226;2.8366,2.9269,-2.803;-2.8368,-2.9272,2.8025;1.3768,3.9391,-2.718;-1.3767,-3.9391,2.7183;2.7094,4.2061,-1.5757;-2.7088,-4.2065,1.5755;1.2288,2.0532,2.5629;-1.2288,-2.0533,-2.5629;2.1302,1.653,3.0322;-2.1303,-1.6531,-3.032;-.9087,-2.9362,-3.1257;.4402,1.2975,2.6084;-.4401,-1.2976,-2.6084;-1.1666,2.0984,-2.5618;1.1667,-2.0985,2.5619;-.9094,1.0371,-2.6103;2.0916,-2.2671,3.123;-2.0916,2.2666,-3.1228;.3683,-2.6779,3.0307;-.3685,2.6781,-3.0308;.9099,-1.037,2.6104;-3.9456,2.4473,.0045;-1.9076,3.5894,2.1206;-1.1181,3.9408,2.793;-2.7169,3.1649,2.7245;-2.3033,4.4486,1.5699;-2.4788,1.0241,3.0302;.9087,2.9362,3.1256;/R:/0/N:25,60,29,36,45,53,44,52,30,37,59,68,8,12,9,10,11,67,13,24,15,17,20,22,19,21,16,18,23,14,2,7,4,5,6,3;1/E:(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);/CRV:13.1,14.1,15.1,16.1,17.1,18.1,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3; a 1453 207 1453 207 10411.396374218 -0.175258033 nppa 1082 nspa 92 nsph 32 nps 1642 npspher 706 disex 10.0000 disex2 4000.92 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 7.580 refind 1.300 fepsi 0.8143564 V1.0 V1.0 area 1557.76 volume 4661.51 cosmo 0.951557 correction 0.046667 total 0.998224 -7957.9538097671530 -7957.9576003152 -0.0732207902 -0.0770113382 cl v o c h 2.05 2.22 1.72 2.00 1.30 1 2-7 8-24,67 25,29,30,36,37,44,45,52,53,59,60,68 26-28,31-35,38-43,46-51,54-58,61-66,69-73 12.05543800 407.000000 -408.000000 -1.000000 6.000000 0.070709 -0.071018 -0.000309 -0.048030 0.047846 -0.000184 0.024068 -0.023851 0.000218 0.0011 -246.900353 82.066545 7868.627991 -8142.892209 -274.264218 7887.447742 -8161.695221 -274.247480 2878.165916 -3070.355276 -192.189360 -8.236757 8.209178 -0.027578 -4.255082 4.275057 0.019975 1.548519 -1.591735 -0.043216 alpha a 1-207 beta a 1-201