ChemShell job c 1,3-6,9-17 c def2-mSVP n 2,8 n def2-mSVP h 7,18-21,27 h def2-mSVP s 22-26 s def2-mSVP uhf dft pbeh-3c m4 rij c n h s def2-mSVP def2-mSVP def2-mSVP def2-mSVP 4s2p1d 4s2p1d 2s 4s3p1d 356.48819999999995 AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,23,22,24,25/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSSSS1H/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s22s24;s10;s8;/rC:-1.7755,-2.4851,.1975;-2.8426,-1.7437,.1726;-.4448,-1.9876,.0986;-2.6648,-.4145,.042;-.263,-.5968,-.0386;-1.4221,.1991,-.0693;-1.924,-3.5549,.3016;-3.7727,.3589,.0185;-1.3626,1.6071,-.2125;-3.7914,1.719,-.1046;-2.524,2.3411,-.2277;1.0305,-.0172,-.152;1.0678,1.4334,-.3002;-.0574,2.1867,-.3312;.6667,-2.8307,.1321;1.9247,-2.2857,.0346;2.1136,-.9041,-.1012;.5401,-3.9003,.2384;2.7917,-2.931,.0677;.0176,3.2604,-.4444;-2.4961,3.4162,-.3333;2.5855,2.3307,-.5557;3.8165,-.4085,-.2904;4.2681,.3965,1.4895;3.3781,2.4281,1.2854;-5.2493,2.5433,-.1018;-4.6666,-.1123,.1038; c n h s 14 2 6 5 25 25 4 36 15 15 2 18 def2-mSVP def2-mSVP def2-mSVP def2-mSVP [4s2p1d|8s4p1d] [4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] c1 c1(z) c1 c1(z) ChemShell job 356.48819999999995 AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,23,22,24,25/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSSSS1H/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s22s24;s10;s8;/rC:-1.7755,-2.4851,.1975;-2.8426,-1.7437,.1726;-.4448,-1.9876,.0986;-2.6648,-.4145,.042;-.263,-.5968,-.0386;-1.4221,.1991,-.0693;-1.924,-3.5549,.3016;-3.7727,.3589,.0185;-1.3626,1.6071,-.2125;-3.7914,1.719,-.1046;-2.524,2.3411,-.2277;1.0305,-.0172,-.152;1.0678,1.4334,-.3002;-.0574,2.1867,-.3312;.6667,-2.8307,.1321;1.9247,-2.2857,.0346;2.1136,-.9041,-.1012;.5401,-3.9003,.2384;2.7917,-2.931,.0677;.0176,3.2604,-.4444;-2.4961,3.4162,-.3333;2.5855,2.3307,-.5557;3.8165,-.4085,-.2904;4.2681,.3965,1.4895;3.3781,2.4281,1.2854;-5.2493,2.5433,-.1018;-4.6666,-.1123,.1038; 0.48775602 0.96980377 0.25433773 0.44905391 0.93370682 0.24967678 Memory allocated for RI-J 495 MByte ChemShell job 0.48775602 0.96980377 0.25433773 0.44905391 0.93370682 0.24967678 1.0 1.0 298.1 298.1 2026-02-03T07:30:03.201 -2633.976504151 0.17627117143999999 2025-07-23T09:35:11.981 356.48819999999995 AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,23,22,24,25/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSSSS1H/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s22s24;s10;s8;/rC:-1.7755,-2.4851,.1975;-2.8426,-1.7437,.1726;-.4448,-1.9876,.0986;-2.6648,-.4145,.042;-.263,-.5968,-.0386;-1.4221,.1991,-.0693;-1.924,-3.5549,.3016;-3.7727,.3589,.0185;-1.3626,1.6071,-.2125;-3.7914,1.719,-.1046;-2.524,2.3411,-.2277;1.0305,-.0172,-.152;1.0678,1.4334,-.3002;-.0574,2.1867,-.3312;.6667,-2.8307,.1321;1.9247,-2.2857,.0346;2.1136,-.9041,-.1012;.5401,-3.9003,.2384;2.7917,-2.931,.0677;.0176,3.2604,-.4444;-2.4961,3.4162,-.3333;2.5855,2.3307,-.5557;3.8165,-.4085,-.2904;4.2681,.3965,1.4895;3.3781,2.4281,1.2854;-5.2493,2.5433,-.1018;-4.6666,-.1123,.1038; a 342 92 342 92 nppa 1082 nspa 92 nsph 32 nps 1092 npspher 476 disex 10.0000 disex2 5521.02 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 1085.85 volume 2402.68 cosmo -0.020698 correction 0.020375 total -0.000323 -2633.9765041513056 -2633.9767042212 -0.0288877223 -0.0290877922 c n h s 2.00 1.83 1.30 2.16 1,3-6,9-17 2,8 7,18-21,27 22-26 -0.00000000 184.000000 -184.000000 0.000000 0.000000 82.625919 -80.603049 2.022871 171.802055 -174.896843 -3.094787 45.940528 -46.193186 -0.252658 9.4194 -126.121244 48.054349 6166.291004 -6319.195930 -152.904925 2237.195187 -2344.479451 -107.284264 255.585153 -373.759695 -118.174542 -217.513939 231.433646 13.919706 490.112244 -492.351084 -2.238839 35.659691 -37.475125 -1.815434 298.15 1.0 0.131186429514 0.192241461454 0.54595 0.193186043358 -2633.845317721486 alpha a 1-92 beta a 1-92