TURBOMOLE 7.3 9 Jul 2018 at 10:31:25 node041.lawrence 2023-07-20T13:30:49.530 f 1 f 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 f v o c h def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP 5s3p2d1f 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 756.7650032000005 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:73nF0VVVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHH/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:-.9076,-.0169,.0423;2.9358,-1.269,-.027;-2.676,1.2777,-.0249;2.6551,1.8226,.0171;-2.4199,-1.6168,-.0085;-.1962,3.0621,.0133;.3311,-2.9673,-.0007;4.3398,-1.9723,-.0497;3.9146,2.7619,.052;-3.5955,-2.6681,-.05;-.2752,4.6299,.0876;.5102,-4.5275,.052;1.7836,-2.3414,-1.2334;-1.6198,2.4304,1.2409;2.7711,.2947,-1.2144;-3.1316,-.2138,1.2291;3.15,.2888,1.1912;-3.0432,-.2283,-1.3161;1.3757,2.7338,-1.1884;-1.1429,-2.544,1.2551;1.1901,2.309,1.2096;-1.056,-2.4355,-1.2395;-1.4443,2.2947,-1.2571;1.6304,-2.0581,1.1854;2.3212,-3.2213,-2.189;1.5292,-3.5817,-2.8532;3.08,-2.7108,-2.7923;2.7869,-4.0834,-1.7017;2.497,.3076,-2.5939;-2.7941,-.1933,2.5811;3.4087,.551,-3.1497;-3.1892,-1.0858,3.0803;2.133,-.67,-2.9111;1.7271,1.0483,-2.8133;-1.7078,-.1637,2.727;4.214,.3804,2.1038;-4.3209,-.3437,-1.887;5.1673,.4951,1.5787;-4.3711,-1.2484,-2.504;4.075,1.2467,2.7598;-4.5264,.5316,-2.5135;4.263,-.5237,2.7199;-5.1004,-.4076,-1.1213;1.7973,3.6999,-2.1163;-1.604,-3.5324,2.1401;2.2365,4.5612,-1.6036;-2.0765,-4.3561,1.5961;2.5477,3.2757,-2.7928;-2.3416,-3.1051,2.8268;.9466,4.0487,-2.7106;-.7703,-3.9324,2.7286;.9017,1.7471,2.4699;-.9447,-2.1663,-2.6075;.3164,.8346,2.3458;-1.7744,-1.5313,-2.9263;-.9692,-3.1023,-3.1789;.3244,2.4585,3.0644;-.0093,-1.6418,-2.8266;-1.1393,1.7617,-2.518;1.4799,-1.8749,2.5699;-.6432,.7933,-2.4138;2.0368,-.9959,2.896;-2.0641,1.6148,-3.0834;1.851,-2.7573,3.1025;-.4921,2.4441,-3.0765;.4241,-1.727,2.8057;-4.0199,2.0991,-.1221;-2.2582,3.334,2.1027;-2.9296,2.7973,2.7807;-2.8492,4.0627,1.5389;-1.5174,3.8756,2.7025;-3.2334,.6836,3.0695;1.8302,1.5184,2.9966;/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 f v o c h 1 6 18 12 36 46 92 46 46 8 31 45 31 31 6 def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) ridft 0.09091591 0.06453075 -0.00575974 0.08540443 0.05871547 -0.00465183 2023-07-20T13:52:07.907 -7597.630829197 756.7650032000005 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:73nF0VVVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3O3O3CHHHCCHHHHHCCHHHHHHCCHHHHHHCCHHHHHCCHHHHHHO1CHHHHH/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:-.9076,-.0169,.0423;2.9358,-1.269,-.027;-2.676,1.2777,-.0249;2.6551,1.8226,.0171;-2.4199,-1.6168,-.0085;-.1962,3.0621,.0133;.3311,-2.9673,-.0007;4.3398,-1.9723,-.0497;3.9146,2.7619,.052;-3.5955,-2.6681,-.05;-.2752,4.6299,.0876;.5102,-4.5275,.052;1.7836,-2.3414,-1.2334;-1.6198,2.4304,1.2409;2.7711,.2947,-1.2144;-3.1316,-.2138,1.2291;3.15,.2888,1.1912;-3.0432,-.2283,-1.3161;1.3757,2.7338,-1.1884;-1.1429,-2.544,1.2551;1.1901,2.309,1.2096;-1.056,-2.4355,-1.2395;-1.4443,2.2947,-1.2571;1.6304,-2.0581,1.1854;2.3212,-3.2213,-2.189;1.5292,-3.5817,-2.8532;3.08,-2.7108,-2.7923;2.7869,-4.0834,-1.7017;2.497,.3076,-2.5939;-2.7941,-.1933,2.5811;3.4087,.551,-3.1497;-3.1892,-1.0858,3.0803;2.133,-.67,-2.9111;1.7271,1.0483,-2.8133;-1.7078,-.1637,2.727;4.214,.3804,2.1038;-4.3209,-.3437,-1.887;5.1673,.4951,1.5787;-4.3711,-1.2484,-2.504;4.075,1.2467,2.7598;-4.5264,.5316,-2.5135;4.263,-.5237,2.7199;-5.1004,-.4076,-1.1213;1.7973,3.6999,-2.1163;-1.604,-3.5324,2.1401;2.2365,4.5612,-1.6036;-2.0765,-4.3561,1.5961;2.5477,3.2757,-2.7928;-2.3416,-3.1051,2.8268;.9466,4.0487,-2.7106;-.7703,-3.9324,2.7286;.9017,1.7471,2.4699;-.9447,-2.1663,-2.6075;.3164,.8346,2.3458;-1.7744,-1.5313,-2.9263;-.9692,-3.1023,-3.1789;.3244,2.4585,3.0644;-.0093,-1.6418,-2.8266;-1.1393,1.7617,-2.518;1.4799,-1.8749,2.5699;-.6432,.7933,-2.4138;2.0368,-.9959,2.896;-2.0641,1.6148,-3.0834;1.851,-2.7573,3.1025;-.4921,2.4441,-3.0765;.4241,-1.727,2.8057;-4.0199,2.0991,-.1221;-2.2582,3.334,2.1027;-2.9296,2.7973,2.7807;-2.8492,4.0627,1.5389;-1.5174,3.8756,2.7025;-3.2334,.6836,3.0695;1.8302,1.5184,2.9966;/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 1447 203 1447 203 9974.514302991 -0.165135039 nppa 1082 nspa 92 nsph 32 nps 1707 npspher 705 disex 10.0000 disex2 3922.75 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 1552.73 volume 4628.31 cosmo 0.951088 correction 0.047068 total 0.998155 -7597.6308291968180 -7597.6347519720 -0.0748605418 -0.0787833170 f v o c h 1.72 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 12.05557216 399.000000 -400.000000 -1.000000 6.000000 34.076369 -32.212831 1.863539 23.427472 -23.642533 -0.215062 -1.856081 1.917373 0.061292 4.7706 -241.766138 82.754855 8163.499336 -8432.299185 -268.799848 7552.324492 -7822.153124 -269.828632 2841.884703 -3028.554637 -186.669935 24.198922 -23.964772 0.234150 -68.107127 65.748857 -2.358270 -1.209441 0.746744 -0.462697 alpha a 1-203 beta a 1-197