calculation c 1-3,5,7,9-10,12-13,15,21-23,25,27,29-30,32-33,35 c def2-TZVPPD h 4,8,11,14,16,18-20,24,28,31,34,36,38-40 h def2-TZVPPD n 6,17,26,37 n def2-TZVPPD dft m06-2x m4 rij c h n def2-TZVPPD def2-TZVPPD def2-TZVPPD 6s3p3d1f 3s3p1d 6s3p3d1f 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-.8485,-1.6573,1.4874;-.5338,-3.0081,1.4957;-1.4039,1.2218,2.1113;-2.5929,2.9936,2.3393;-.1394,.727,1.8006;.6742,-3.4807,1.7919;-1.6164,2.5924,2.0926;2.2088,-.5557,2.39;1.6164,-2.5924,2.0926;.8485,1.6573,1.4874;1.8436,1.3399,1.2064;1.4039,-1.2218,2.1113;.5338,3.0081,1.4957;-1.2852,-3.7436,1.2344;.1394,-.727,1.8006;2.5929,-2.9936,2.3393;-.6742,3.4807,1.7919;-1.8436,-1.3399,1.2064;1.2852,3.7436,1.2344;-2.2088,.5557,2.39;-1.4039,-1.2218,-2.1113;-1.6164,-2.5924,-2.0926;-.8485,1.6573,-1.4874;-1.2852,3.7436,-1.2344;.1394,.727,-1.8006;-.6742,-3.4807,-1.7919;-.5338,3.0081,-1.4957;1.8436,-1.3399,-1.2064;.5338,-3.0081,-1.4957;1.4039,1.2218,-2.1113;2.2088,.5557,-2.39;.8485,-1.6573,-1.4874;1.6164,2.5924,-2.0926;-2.5929,-2.9936,-2.3393;-.1394,-.727,-1.8006;1.2852,-3.7436,-1.2344;.6742,3.4807,-1.7919;-2.2088,-.5557,-2.39;2.5929,2.9936,-2.3393;-1.8436,1.3399,-1.2064; disp3 d2 c2(z) c2(x) c h n 20 16 4 52 19 52 37 17 37 def2-TZVPPD def2-TZVPPD def2-TZVPPD [6s3p3d1f|12s6p3d1f] [3s3p1d|5s3p1d] [6s3p3d1f|12s6p3d1f] d2 c2(z) c2(x) d2 c2(z) c2(x) c h n 20 16 4 52 19 52 37 17 37 def2-TZVPPD def2-TZVPPD def2-TZVPPD [6s3p3d1f|12s6p3d1f] [3s3p1d|5s3p1d] [6s3p3d1f|12s6p3d1f] d2 c2(z) c2(x) calculation Memory allocated for RDGRAD: 16 MiB 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-.8485,-1.6573,1.4874;-.5338,-3.0081,1.4957;-1.4039,1.2218,2.1113;-2.5929,2.9936,2.3393;-.1394,.727,1.8006;.6742,-3.4807,1.7919;-1.6164,2.5924,2.0926;2.2088,-.5557,2.39;1.6164,-2.5924,2.0926;.8485,1.6573,1.4874;1.8436,1.3399,1.2064;1.4039,-1.2218,2.1113;.5338,3.0081,1.4957;-1.2852,-3.7436,1.2344;.1394,-.727,1.8006;2.5929,-2.9936,2.3393;-.6742,3.4807,1.7919;-1.8436,-1.3399,1.2064;1.2852,3.7436,1.2344;-2.2088,.5557,2.39;-1.4039,-1.2218,-2.1113;-1.6164,-2.5924,-2.0926;-.8485,1.6573,-1.4874;-1.2852,3.7436,-1.2344;.1394,.727,-1.8006;-.6742,-3.4807,-1.7919;-.5338,3.0081,-1.4957;1.8436,-1.3399,-1.2064;.5338,-3.0081,-1.4957;1.4039,1.2218,-2.1113;2.2088,.5557,-2.39;.8485,-1.6573,-1.4874;1.6164,2.5924,-2.0926;-2.5929,-2.9936,-2.3393;-.1394,-.727,-1.8006;1.2852,-3.7436,-1.2344;.6742,3.4807,-1.7919;-2.2088,-.5557,-2.39;2.5929,2.9936,-2.3393;-1.8436,1.3399,-1.2064; 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 calculation 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-.8485,-1.6573,1.4874;-.5338,-3.0081,1.4957;-1.4039,1.2218,2.1113;-2.5929,2.9936,2.3393;-.1394,.727,1.8006;.6742,-3.4807,1.7919;-1.6164,2.5924,2.0926;2.2088,-.5557,2.39;1.6164,-2.5924,2.0926;.8485,1.6573,1.4874;1.8436,1.3399,1.2064;1.4039,-1.2218,2.1113;.5338,3.0081,1.4957;-1.2852,-3.7436,1.2344;.1394,-.727,1.8006;2.5929,-2.9936,2.3393;-.6742,3.4807,1.7919;-1.8436,-1.3399,1.2064;1.2852,3.7436,1.2344;-2.2088,.5557,2.39;-1.4039,-1.2218,-2.1113;-1.6164,-2.5924,-2.0926;-.8485,1.6573,-1.4874;-1.2852,3.7436,-1.2344;.1394,.727,-1.8006;-.6742,-3.4807,-1.7919;-.5338,3.0081,-1.4957;1.8436,-1.3399,-1.2064;.5338,-3.0081,-1.4957;1.4039,1.2218,-2.1113;2.2088,.5557,-2.39;.8485,-1.6573,-1.4874;1.6164,2.5924,-2.0926;-2.5929,-2.9936,-2.3393;-.1394,-.727,-1.8006;1.2852,-3.7436,-1.2344;.6742,3.4807,-1.7919;-2.2088,-.5557,-2.39;2.5929,2.9936,-2.3393;-1.8436,1.3399,-1.2064; 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 Memory allocated for RI-J 2187 MByte calculation calculation Memory allocated for RDGRAD: 16 MiB 296.2407999999999 AuxInfo=1/0/N:1,12,3,10,2,9,7,13,15,5,6,17;21,32,23,30,22,29,27,33,35,25,26,37/E:2*(1,2,3,4)(5,6,7,8)(9,10)(11,12)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:40nC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHHC3C3C3HC3N2C3HC3C3HC3C3HC3HN2HHH/rB:s1;;;s3;s2;s3s4;;s6;s5;s10;s8s9;s10;s2;s1s5s12;s9;s7s13;s1;s13;s3;;s21;;;s23;s22;s23s24;;s26;s25;s30;s28s29;s30;s22;s21s25s32;s29;s27s33;s21;s33;s23;/rC:-.8485,-1.6573,1.4874;-.5338,-3.0081,1.4957;-1.4039,1.2218,2.1113;-2.5929,2.9936,2.3393;-.1394,.727,1.8006;.6742,-3.4807,1.7919;-1.6164,2.5924,2.0926;2.2088,-.5557,2.39;1.6164,-2.5924,2.0926;.8485,1.6573,1.4874;1.8436,1.3399,1.2064;1.4039,-1.2218,2.1113;.5338,3.0081,1.4957;-1.2852,-3.7436,1.2344;.1394,-.727,1.8006;2.5929,-2.9936,2.3393;-.6742,3.4807,1.7919;-1.8436,-1.3399,1.2064;1.2852,3.7436,1.2344;-2.2088,.5557,2.39;-1.4039,-1.2218,-2.1113;-1.6164,-2.5924,-2.0926;-.8485,1.6573,-1.4874;-1.2852,3.7436,-1.2344;.1394,.727,-1.8006;-.6742,-3.4807,-1.7919;-.5338,3.0081,-1.4957;1.8436,-1.3399,-1.2064;.5338,-3.0081,-1.4957;1.4039,1.2218,-2.1113;2.2088,.5557,-2.39;.8485,-1.6573,-1.4874;1.6164,2.5924,-2.0926;-2.5929,-2.9936,-2.3393;-.1394,-.727,-1.8006;1.2852,-3.7436,-1.2344;.6742,3.4807,-1.7919;-2.2088,-.5557,-2.39;2.5929,2.9936,-2.3393;-1.8436,1.3399,-1.2064; 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 calculation 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 Memory allocated for RI-J 2187 MByte 2024-04-30T21:19:35.653 0.0313229532 0.0716862293 -0.0281787865 -0.0691531949 0.0252984843 0.0437012629 -0.0580136504 0.0678099999 0.0524781827 0.1659024820 -0.0763858413 0.0235784833 -0.0824544613 0.0008196466 0.0496526971 -0.0174080127 0.0246996778 -0.0255725663 -0.0078874246 0.0155611763 -0.0407258514 0.0340366547 -0.1311484776 -0.1333227725 0.0214112358 0.0231517079 0.0262308139 0.0251582753 0.0360476461 -0.0378403591 -0.0117077298 0.0132788319 -0.1343076685 0.1323111082 -0.1111842866 -0.1129476212 0.1330723474 -0.1312809981 0.0182265757 0.0137821793 -0.1126880503 -0.1136609394 0.0082268349 -0.0102255877 -0.0042680624 0.0032633274 -0.0149009126 -0.0150140213 0.0185835654 0.0188503382 -0.0150748153 0.0137301363 0.1860027226 -0.1864770290 0.0046174307 0.0011797623 -0.1898719480 -0.1909335989 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