Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 395.6880999999997 AuxInfo=1/0/N:29,25,26,17,22,28,10,11,13,14,23,24,19,20,27,18,15,12,16,21,9,1,7,8,4,6,3,5,2/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:56nClOOO1OO1NNCCCC3CCC3C3CC3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7;s9;s9;s2s9;s8s10;s8s11;s12;s4s7s15;s7;s15;s18;s18;s2s5s6;s3;s19;s20;s19;s20;s1s23s24;s5;s28;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:6.0759,.5465,.4974;-.5358,-1.103,.3517;-5.3873,-.5508,-.0076;-.0865,3.5774,-.0873;.7237,-2.8243,.1793;.6389,-1.3906,-1.5555;-1.8962,2.1606,-.0864;-4.2594,-1.3893,.1301;-2.1658,.7376,.0382;-3.0129,.4414,1.2891;-2.8679,.1961,-1.2217;-.7575,.2227,.1557;-3.5519,-.988,1.3326;-3.4319,-1.2145,-1.0496;.1609,1.1826,.1103;-.567,2.4686,-.037;-2.9195,3.1661,-.1386;1.6202,1.0541,.2168;2.4217,1.3272,-.899;2.1966,.6412,1.4231;.3335,-1.7463,-.4595;-6.5501,-1.3387,.0022;3.7967,1.1656,-.8005;3.5769,.4892,1.4991;1.8196,1.7857,-2.1922;1.3661,.3703,2.6451;4.3604,.7465,.391;1.6726,-3.67,-.4873;1.0143,-4.6028,-1.4784;-3.8627,1.1275,1.2992;-2.4293,.6529,2.1887;-2.1775,.2253,-2.0679;-3.695,.8654,-1.4669;-2.7472,-1.7102,1.4803;-4.2248,-1.102,2.1844;-4.0209,-1.4832,-1.9284;-2.6352,-1.9576,-.9845;-3.6714,2.9288,-.8923;-2.456,4.1125,-.4052;-3.4267,3.2966,.8203;-6.5733,-2.0548,-.8249;-7.3899,-.652,-.1068;-6.6687,-1.8919,.9389;4.4273,1.3659,-1.6564;4.0375,.1778,2.4273;.9851,1.1505,-2.4882;2.5543,1.7649,-2.9957;1.4493,2.8072,-2.1044;1.988,.3519,3.5388;.8583,-.5936,2.5845;.6023,1.1339,2.7906;2.4401,-3.0597,-.9657;2.1406,-4.2307,.32;.2333,-5.1975,-1.0051;.5849,-4.0625,-2.3202;1.7619,-5.291,-1.8736; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1720 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1288 ENuc 3221.0574328107 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.398e-06 Time for diagonalization 0.706 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.618 sec Total time needed 1.334 sec 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 395.6880999999997 AuxInfo=1/0/N:29,25,26,17,22,28,10,11,13,14,23,24,19,20,27,18,15,12,16,21,9,1,7,8,4,6,3,5,2/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:56nClOOO1OO1NNCCCC3CCC3C3CC3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7;s9;s9;s2s9;s8s10;s8s11;s12;s4s7s15;s7;s15;s18;s18;s2s5s6;s3;s19;s20;s19;s20;s1s23s24;s5;s28;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:6.0759,.5465,.4974;-.5358,-1.103,.3517;-5.3873,-.5508,-.0076;-.0865,3.5774,-.0873;.7237,-2.8243,.1793;.6389,-1.3906,-1.5555;-1.8962,2.1606,-.0864;-4.2594,-1.3893,.1301;-2.1658,.7376,.0382;-3.0129,.4414,1.2891;-2.8679,.1961,-1.2217;-.7575,.2227,.1557;-3.5519,-.988,1.3326;-3.4319,-1.2145,-1.0496;.1609,1.1826,.1103;-.567,2.4686,-.037;-2.9195,3.1661,-.1386;1.6202,1.0541,.2168;2.4217,1.3272,-.899;2.1966,.6412,1.4231;.3335,-1.7463,-.4595;-6.5501,-1.3387,.0022;3.7967,1.1656,-.8005;3.5769,.4892,1.4991;1.8196,1.7857,-2.1922;1.3661,.3703,2.6451;4.3604,.7465,.391;1.6726,-3.67,-.4873;1.0143,-4.6028,-1.4784;-3.8627,1.1275,1.2992;-2.4293,.6529,2.1887;-2.1775,.2253,-2.0679;-3.695,.8654,-1.4669;-2.7472,-1.7102,1.4803;-4.2248,-1.102,2.1844;-4.0209,-1.4832,-1.9284;-2.6352,-1.9576,-.9845;-3.6714,2.9288,-.8923;-2.456,4.1125,-.4052;-3.4267,3.2966,.8203;-6.5733,-2.0548,-.8249;-7.3899,-.652,-.1068;-6.6687,-1.8919,.9389;4.4273,1.3659,-1.6564;4.0375,.1778,2.4273;.9851,1.1505,-2.4882;2.5543,1.7649,-2.9957;1.4493,2.8072,-2.1044;1.988,.3519,3.5388;.8583,-.5936,2.5845;.6023,1.1339,2.7906;2.4401,-3.0597,-.9657;2.1406,-4.2307,.32;.2333,-5.1975,-1.0051;.5849,-4.0625,-2.3202;1.7619,-5.291,-1.8736; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 395.6880999999997 AuxInfo=1/0/N:29,25,26,17,22,28,10,11,13,14,23,24,19,20,27,18,15,12,16,21,9,1,7,8,4,6,3,5,2/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:56nClOOO1OO1NNCCCC3CCC3C3CC3C3C3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s7;s9;s9;s2s9;s8s10;s8s11;s12;s4s7s15;s7;s15;s18;s18;s2s5s6;s3;s19;s20;s19;s20;s1s23s24;s5;s28;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s28;s28;s29;s29;s29;/rC:6.0759,.5465,.4974;-.5358,-1.103,.3517;-5.3873,-.5508,-.0076;-.0865,3.5774,-.0873;.7237,-2.8243,.1793;.6389,-1.3906,-1.5555;-1.8962,2.1606,-.0864;-4.2594,-1.3893,.1301;-2.1658,.7376,.0382;-3.0129,.4414,1.2891;-2.8679,.1961,-1.2217;-.7575,.2227,.1557;-3.5519,-.988,1.3326;-3.4319,-1.2145,-1.0496;.1609,1.1826,.1103;-.567,2.4686,-.037;-2.9195,3.1661,-.1386;1.6202,1.0541,.2168;2.4217,1.3272,-.899;2.1966,.6412,1.4231;.3335,-1.7463,-.4595;-6.5501,-1.3387,.0022;3.7967,1.1656,-.8005;3.5769,.4892,1.4991;1.8196,1.7857,-2.1922;1.3661,.3703,2.6451;4.3604,.7465,.391;1.6726,-3.67,-.4873;1.0143,-4.6028,-1.4784;-3.8627,1.1275,1.2992;-2.4293,.6529,2.1887;-2.1775,.2253,-2.0679;-3.695,.8654,-1.4669;-2.7472,-1.7102,1.4803;-4.2248,-1.102,2.1844;-4.0209,-1.4832,-1.9284;-2.6352,-1.9576,-.9845;-3.6714,2.9288,-.8923;-2.456,4.1125,-.4052;-3.4267,3.2966,.8203;-6.5733,-2.0548,-.8249;-7.3899,-.652,-.1068;-6.6687,-1.8919,.9389;4.4273,1.3659,-1.6564;4.0375,.1778,2.4273;.9851,1.1505,-2.4882;2.5543,1.7649,-2.9957;1.4493,2.8072,-2.1044;1.988,.3519,3.5388;.8583,-.5936,2.5845;.6023,1.1339,2.7906;2.4401,-3.0597,-.9657;2.1406,-4.2307,.32;.2333,-5.1975,-1.0051;.5849,-4.0625,-2.3202;1.7619,-5.291,-1.8736; 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55.4962 55.6098 55.8518 56.0232 56.3186 56.4924 56.8348 57.0475 57.2052 57.3455 57.6090 57.7104 57.9644 58.0333 58.2012 58.4870 58.7436 58.8442 58.9693 59.1283 59.2904 59.5424 59.6913 59.8136 59.8798 59.9934 60.1986 60.3711 60.6358 60.7192 60.9682 61.1097 61.2725 61.4029 61.7073 62.1593 62.3726 62.3885 62.7544 62.9932 63.0658 63.1778 63.2376 63.5238 63.5383 63.7668 63.9013 64.0003 64.3768 64.6624 64.7731 64.9781 65.1028 65.2096 65.4222 65.5948 65.7218 65.7620 65.9802 66.1652 66.4462 66.5425 66.9162 66.9893 67.0850 67.2644 67.5848 67.7880 68.0896 68.3068 69.0295 69.0937 69.2260 69.3849 69.5869 69.9936 70.1226 70.2762 70.4437 70.6671 71.0433 71.1594 71.3788 71.5986 71.9072 72.0183 72.1987 72.2852 72.3438 72.3813 72.5987 72.7411 72.8001 72.9342 73.0901 73.3731 73.5125 73.7130 73.8656 74.1956 74.2422 74.4656 74.6597 74.9350 75.2073 75.4905 75.7569 75.8079 75.9920 76.1145 76.2886 76.4698 77.1007 77.2095 77.2846 77.4001 77.6981 77.7722 77.9555 78.1422 78.1861 78.3164 78.3851 78.4841 78.6801 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