ChemShell job c 1-3,5-17,22-27 c def2-TZVPD h 4,18-21,28-32 h def2-TZVPD li 33 li def2-TZVPD uhf dft cam-b3lyp m4 rij c h li def2-TZVPD def2-TZVPD def2-TZVPD 6s3p3d1f 3s2p 5s4p 271.17639999999983 AuxInfo=1/0/N:10,26,11,27,8,22,14,25,13,24,2,17,9,23,5,16,1,12,7,15,6,3;33/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:33nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHC3C3C3C3C3C3HHHHHLi/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s13;s22;/rC:-1.712,-2.5664,-.6476;-2.8255,-1.7789,-.4505;-.4074,-1.974,-.6289;-3.8099,-2.2331,-.4615;-2.7182,-.3885,-.2353;-.2838,-.5875,-.4172;-1.4307,.2125,-.2232;-3.8477,.4298,-.0314;-1.3001,1.6133,-.0127;-3.7062,1.7834,.1732;-2.4412,2.3781,.1823;1.0205,.017,-.3951;1.1225,1.4348,-.1875;.0185,2.1903,-.0075;.7431,-2.7787,-.8176;2.0594,-2.2104,-.7845;2.0717,-.8296,-.5735;.1106,3.2582,.1488;-2.3484,3.4451,.3436;-4.8331,-.0203,-.0375;-4.584,2.3972,.3286;3.253,-2.9737,-.9482;.606,-4.1719,-1.0382;-1.8132,-3.9828,-.8741;-.7126,-4.7414,-1.063;3.0247,-4.3355,-1.1632;1.7577,-4.9275,-1.2136;3.8739,-5.0005,-1.3017;1.6641,-5.9951,-1.3862;-.8101,-5.8072,-1.2337;-2.7987,-4.4323,-.8913;2.1059,1.8867,-.1771;5.1277,-2.1228,-.8196;/R:/0/N:10,11,8,14,25,24,13,27,26,2,17,9,23,5,1,12,16,22,7,15,6,3,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3 c h li 22 10 1 52 11 23 37 9 17 def2-TZVPD def2-TZVPD def2-TZVPD [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [5s4p|11s4p] c1 c1(z) ChemShell job -0.44532376 -2.45833595 -0.98634908 -0.53662315 -2.45005655 -0.98097151 Memory allocated for RI-J 702 MByte 2025-09-30T20:26:24.618 -851.6857271077 271.17639999999983 AuxInfo=1/0/N:10,26,11,27,8,22,14,25,13,24,2,17,9,23,5,16,1,12,7,15,6,3;33/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3;/rA:33nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHC3C3C3C3C3C3HHHHHLi/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s13;s22;/rC:-1.712,-2.5664,-.6476;-2.8255,-1.7789,-.4505;-.4074,-1.974,-.6289;-3.8099,-2.2331,-.4615;-2.7182,-.3885,-.2353;-.2838,-.5875,-.4172;-1.4307,.2125,-.2232;-3.8477,.4298,-.0314;-1.3001,1.6133,-.0127;-3.7062,1.7834,.1732;-2.4412,2.3781,.1823;1.0205,.017,-.3951;1.1225,1.4348,-.1875;.0185,2.1903,-.0075;.7431,-2.7787,-.8176;2.0594,-2.2104,-.7845;2.0717,-.8296,-.5735;.1106,3.2582,.1488;-2.3484,3.4451,.3436;-4.8331,-.0203,-.0375;-4.584,2.3972,.3286;3.253,-2.9737,-.9482;.606,-4.1719,-1.0382;-1.8132,-3.9828,-.8741;-.7126,-4.7414,-1.063;3.0247,-4.3355,-1.1632;1.7577,-4.9275,-1.2136;3.8739,-5.0005,-1.3017;1.6641,-5.9951,-1.3862;-.8101,-5.8072,-1.2337;-2.7987,-4.4323,-.8913;2.1059,1.8867,-.1771;5.1277,-2.1228,-.8196;/R:/0/N:10,11,8,14,25,24,13,27,26,2,17,9,23,5,1,12,16,22,7,15,6,3,33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3 a 921 73 921 73 nppa 1082 nspa 92 nsph 32 nps 1351 npspher 521 disex 10.0000 disex2 4709.19 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 89.800 refind 1.300 fepsi 0.9833887 V1.0 V1.0 area 1040.35 volume 2208.75 cosmo -0.045490 correction 0.044208 total -0.001281 -851.6857271076935 -851.6873786795 -0.0526963752 -0.0543479470 c h li 2.00 1.30 1.57 1-3,5-17,22-27 4,18-21,28-32 33 0.79284923 145.000000 -145.000000 -0.000000 1.000000 -77.810357 81.380113 3.569756 -355.258200 355.710268 0.452068 -142.240869 142.295156 0.054286 9.1469 -76.902130 61.661404 2660.223222 -2698.300067 -38.076844 3879.619382 -3970.356913 -90.737531 241.462025 -343.354039 -101.892015 -933.604722 924.919308 -8.685413 -238.856529 233.521434 -5.335096 885.025823 -883.677178 1.348645 alpha a 1-73 beta a 1-72