Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.4472,-.2372,.3454;.1921,.4565,-.3936;1.3654,-1.7249,-.2095;2.6548,.3613,-.5003;1.4933,-.0777,1.8043;-2.2768,-.5819,-.6283;-3.9666,.8014,-.1674;-.4529,1.5721,.042;.4095,2.7294,.4209;-1.7881,1.6273,.0638;.5428,-2.6798,.4569;3.9932,.0218,-.1524;-2.7835,.5931,-.2502;-3.2192,-1.5905,-.958;.9774,2.5107,1.3267;-.1918,3.6155,.607;1.1227,2.9552,-.3733;-2.2317,2.5663,.3629;.6841,-3.6273,-.057;-.5086,-2.3979,.4022;.8295,-2.7904,1.5027;4.6447,.6317,-.7731;4.1974,-1.0303,-.3559;4.1995,.2321,.8975;-2.6366,-2.4509,-1.2778;-3.8781,-1.281,-1.7697;-3.8348,-1.8666,-.1008; 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 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1151.3993546632 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 6.564e-05 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.083 sec Total time needed 0.222 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.4472,-.2372,.3454;.1921,.4565,-.3936;1.3654,-1.7249,-.2095;2.6548,.3613,-.5003;1.4933,-.0777,1.8043;-2.2768,-.5819,-.6283;-3.9666,.8014,-.1674;-.4529,1.5721,.042;.4095,2.7294,.4209;-1.7881,1.6273,.0638;.5428,-2.6798,.4569;3.9932,.0218,-.1524;-2.7835,.5931,-.2502;-3.2192,-1.5905,-.958;.9774,2.5107,1.3267;-.1918,3.6155,.607;1.1227,2.9552,-.3733;-2.2317,2.5663,.3629;.6841,-3.6273,-.057;-.5086,-2.3979,.4022;.8295,-2.7904,1.5027;4.6447,.6317,-.7731;4.1974,-1.0303,-.3559;4.1995,.2321,.8975;-2.6366,-2.4509,-1.2778;-3.8781,-1.281,-1.7697;-3.8348,-1.8666,-.1008; 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 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.4472,-.2372,.3454;.1921,.4565,-.3936;1.3654,-1.7249,-.2095;2.6548,.3613,-.5003;1.4933,-.0777,1.8043;-2.2768,-.5819,-.6283;-3.9666,.8014,-.1674;-.4529,1.5721,.042;.4095,2.7294,.4209;-1.7881,1.6273,.0638;.5428,-2.6798,.4569;3.9932,.0218,-.1524;-2.7835,.5931,-.2502;-3.2192,-1.5905,-.958;.9774,2.5107,1.3267;-.1918,3.6155,.607;1.1227,2.9552,-.3733;-2.2317,2.5663,.3629;.6841,-3.6273,-.057;-.5086,-2.3979,.4022;.8295,-2.7904,1.5027;4.6447,.6317,-.7731;4.1974,-1.0303,-.3559;4.1995,.2321,.8975;-2.6366,-2.4509,-1.2778;-3.8781,-1.281,-1.7697;-3.8348,-1.8666,-.1008; -1067.47159937 1151.39935466 -2218.87095403 -3753.95711245 1535.08615842 -2131.18150319 1063.70990381 2.00353639 59.000012961976 59.000012961976 118.000025923951 -82.903568365916 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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143.3366 143.6554 143.7497 143.9994 144.1810 144.2430 144.7159 145.0662 145.4245 145.5933 145.7579 145.9707 146.2906 146.5069 146.6780 147.2449 147.5167 147.8241 148.0889 148.2625 148.7266 148.7490 148.9059 149.7170 149.8420 150.8712 151.3590 151.3737 151.8244 151.8939 152.7884 152.9762 153.1612 153.5514 153.6327 154.3500 154.5279 154.8960 155.0463 155.3717 155.5353 155.9462 156.2728 156.4411 157.9526 158.7326 161.3687 161.8245 162.3612 163.0504 163.8801 164.3398 165.9139 168.1936 168.3465 168.4672 169.5454 171.1703 171.6483 171.9792 172.5095 173.8233 176.0934 176.2976 176.6849 176.9225 178.5045 179.3728 180.3646 180.6767 181.9599 182.6746 183.1312 184.1981 185.3889 185.9902 186.1847 187.0266 187.5978 188.0494 190.1289 190.3517 190.7668 191.4362 191.7630 192.3901 193.3213 193.8275 195.7097 197.0636 198.6677 198.9989 200.2359 201.3943 202.6146 202.8425 205.4120 207.0607 230.0225 231.8712 238.6843 469.8696 621.4005 635.6018 642.0813 642.3322 642.5580 646.0047 646.5465 1194.0196 1197.9031 1200.5899 1202.2028 1206.1753 1207.4271 -0.0000000 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.870418 -0.298353 -0.330294 -0.325109 -0.510287 -0.269056 -0.375999 0.243038 -0.220100 -0.251181 -0.118697 -0.131614 0.406517 -0.133911 0.117194 0.089152 0.110971 0.106622 0.115108 0.098762 0.123939 0.115936 0.113488 0.118708 0.100626 0.118845 0.115280 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.1296 8.2984 8.3303 8.3251 8.5103 8.2691 8.3760 5.7570 6.2201 6.2512 6.1187 6.1316 5.5935 6.1339 0.8828 0.9108 0.8890 0.8934 0.8849 0.9012 0.8761 0.8841 0.8865 0.8813 0.8994 0.8812 0.8847 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8704 -0.2984 -0.3303 -0.3251 -0.5103 -0.2691 -0.3760 0.2430 -0.2201 -0.2512 -0.1187 -0.1316 0.4065 -0.1339 0.1172 0.0892 0.1110 0.1066 0.1151 0.0988 0.1239 0.1159 0.1135 0.1187 0.1006 0.1188 0.1153 5.6472 2.1785 2.1182 2.1118 2.0867 2.0953 2.1279 3.8035 3.9000 3.8337 3.8703 3.8717 4.2686 3.8987 1.0132 1.0131 1.0041 1.0264 0.9896 0.9896 0.9978 0.9906 0.9911 0.9926 0.9924 0.9996 0.9925 5.6472 2.1785 2.1182 2.1118 2.0867 2.0953 2.1279 3.8035 3.9000 3.8337 3.8703 3.8717 4.2686 3.8987 1.0132 1.0131 1.0041 1.0264 0.9896 0.9896 0.9978 0.9906 0.9911 0.9926 0.9924 0.9996 0.9925 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1036 1.2070 1.1918 2.0062 1.0296 0.8918 0.8989 1.1657 0.8921 1.9532 0.9657 1.7155 0.9655 0.9896 0.9787 1.0969 0.9867 0.9799 0.9746 0.9852 0.9802 0.9800 0.9744 0.9858 0.9805 0.9810 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.011037824 -1067.482637194852 1.86384 -0.55114 1.31269 -2.79287 2.15847 -0.63440 -0.19943 -0.28862 -0.48805 1.53747 3.90795