ChemShell job c 1,3-6,9-17 c def2-TZVPD n 2,8 n def2-TZVPD h 7,18-21,25 h def2-TZVPD s 22-24,29,32 s def2-TZVPD li 26-28,30-31,33 li def2-TZVPD uhf dft cam-b3lyp m4 rij c n h s li def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD 6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p 398.1341999999998 AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27;31;33;28;30;29;32/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19-1;;;;;;;;/rA:33nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3SHLi2Li2Li2S3Li4Li3S3Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;s24;s28;s2s29;s29s30;s30s31;s32;/rC:-1.2073,-1.9337,-.1716;-1.9971,-.8935,-.0884;.1973,-1.8681,-.2561;-1.407,.3226,-.0857;.832,-.6058,-.2806;-.0276,.5078,-.194;-1.6884,-2.9067,-.1705;-2.2134,1.3968,.0294;.4814,1.8278,-.2046;-1.7767,2.6828,.0346;-.4031,2.8953,-.0921;2.2521,-.4571,-.3692;2.7516,.9201,-.466;1.8768,1.975,-.359;.9816,-3.0274,-.307;2.3385,-2.9068,-.3393;3.0153,-1.6579,-.3455;.5151,-4.0046,-.3027;2.9478,-3.7997,-.3504;2.2747,2.9795,-.4225;-.0355,3.9118,-.0999;4.4106,1.4127,-.7736;4.753,-1.854,-.2779;-2.8921,3.9708,.1918;-3.2436,1.211,.1192;5.4606,.0981,.9077;5.2721,-.3757,-2.0909;-5.0865,2.9823,.3912;-5.3445,.7564,.2943;-4.0484,-1.1886,-.0001;-6.6301,-1.1572,.2741;-5.3753,-3.0556,-.0049;-5.6759,-5.2407,-.2182;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,33,28,26,27,31,30,8,2,24,23,22,32,29/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.3,20.4,24.3,25.3,26.3,27.3 c n h s li 14 2 6 5 6 52 52 11 72 23 37 37 9 46 17 def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD [6s3p3d1f|12s6p3d1f] [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p] c1 c1(z) ChemShell job -0.73017166 -0.02768584 -0.31198618 -0.67892766 -0.01867553 -0.31422646 Memory allocated for RI-J 843 MByte 2025-08-12T10:35:06.828 -2683.282660595 398.1341999999998 AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27;31;33;28;30;29;32/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19-1;;;;;;;;/rA:33nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3SHLi2Li2Li2S3Li4Li3S3Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;s24;s28;s2s29;s29s30;s30s31;s32;/rC:-1.2073,-1.9337,-.1716;-1.9971,-.8935,-.0884;.1973,-1.8681,-.2561;-1.407,.3226,-.0857;.832,-.6058,-.2806;-.0276,.5078,-.194;-1.6884,-2.9067,-.1705;-2.2134,1.3968,.0294;.4814,1.8278,-.2046;-1.7767,2.6828,.0346;-.4031,2.8953,-.0921;2.2521,-.4571,-.3692;2.7516,.9201,-.466;1.8768,1.975,-.359;.9816,-3.0274,-.307;2.3385,-2.9068,-.3393;3.0153,-1.6579,-.3455;.5151,-4.0046,-.3027;2.9478,-3.7997,-.3504;2.2747,2.9795,-.4225;-.0355,3.9118,-.0999;4.4106,1.4127,-.7736;4.753,-1.854,-.2779;-2.8921,3.9708,.1918;-3.2436,1.211,.1192;5.4606,.0981,.9077;5.2721,-.3757,-2.0909;-5.0865,2.9823,.3912;-5.3445,.7564,.2943;-4.0484,-1.1886,-.0001;-6.6301,-1.1572,.2741;-5.3753,-3.0556,-.0049;-5.6759,-5.2407,-.2182;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,33,28,26,27,31,30,8,2,24,23,22,32,29/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.3,20.4,24.3,25.3,26.3,27.3 a 978 101 978 101 nppa 1082 nspa 92 nsph 32 nps 1388 npspher 658 disex 10.0000 disex2 4958.67 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 1363.48 volume 2979.31 cosmo -0.074333 correction 0.070585 total -0.003747 -2683.2826605951532 -2683.2960480959 -0.1824078305 -0.1957953313 c n h s li 2.00 1.83 1.30 2.16 1.57 1,3-6,9-17 2,8 7,18-21,25 22-24,29,32 26-28,30,31,33 0.00000000 202.000000 -202.000000 0.000000 -0.000000 -137.143388 145.611265 8.467877 -3.772458 -1.127701 -4.900159 -63.473745 62.445656 -1.028090 25.0041 -102.170797 72.522486 9213.991525 -9290.335224 -76.343699 3615.841223 -3720.401146 -104.559922 129.260776 -254.869545 -125.608769 -166.374213 198.975088 32.600875 -595.316916 591.509672 -3.807244 102.409500 -94.358698 8.050802 alpha a 1-101 beta a 1-101