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:-1.8288,.3339,.3623;-.5843,.6355,-.639;-3.0425,.7284,-.5901;-1.9487,-1.2448,.4212;-1.7265,.9771,1.6728;3.2474,-1.8318,-.1325;3.5985,.2859,.4806;.7168,.688,-.1879;1.1196,2.0321,.296;1.4378,-.4328,-.2868;-3.3578,2.0963,-.8253;-2.1802,-2.0538,-.7243;2.8573,-.5691,.0704;4.6009,-2.1341,.1653;2.1729,2.0774,.5448;.5317,2.2909,1.1787;.9,2.7782,-.4702;.9576,-1.3233,-.6713;-4.3396,2.1215,-1.2916;-2.6332,2.5533,-1.5007;-3.392,2.6646,.1048;-2.0153,-3.0841,-.4189;-1.4953,-1.8154,-1.5401;-3.2052,-1.947,-1.0788;4.8336,-1.9542,1.2154;5.2895,-1.5502,-.4464;4.7273,-3.1903,-.0568; 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 1121.0037172132 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 4.785e-05 Time for diagonalization 0.197 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.267 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:-1.8288,.3339,.3623;-.5843,.6355,-.639;-3.0425,.7284,-.5901;-1.9487,-1.2448,.4212;-1.7265,.9771,1.6728;3.2474,-1.8318,-.1325;3.5985,.2859,.4806;.7168,.688,-.1879;1.1196,2.0321,.296;1.4378,-.4328,-.2868;-3.3578,2.0963,-.8253;-2.1802,-2.0538,-.7243;2.8573,-.5691,.0704;4.6009,-2.1341,.1653;2.1729,2.0774,.5448;.5317,2.2909,1.1787;.9,2.7783,-.4702;.9576,-1.3233,-.6713;-4.3396,2.1215,-1.2916;-2.6332,2.5533,-1.5007;-3.392,2.6646,.1048;-2.0153,-3.0841,-.4189;-1.4953,-1.8154,-1.5401;-3.2052,-1.947,-1.0788;4.8337,-1.9542,1.2154;5.2895,-1.5502,-.4464;4.7273,-3.1903,-.0568; 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:-1.8288,.3339,.3623;-.5843,.6355,-.639;-3.0425,.7284,-.5901;-1.9487,-1.2448,.4212;-1.7265,.9771,1.6728;3.2474,-1.8318,-.1325;3.5985,.2859,.4806;.7168,.688,-.1879;1.1196,2.0321,.296;1.4378,-.4328,-.2868;-3.3578,2.0963,-.8253;-2.1802,-2.0538,-.7243;2.8573,-.5691,.0704;4.6009,-2.1341,.1653;2.1729,2.0774,.5448;.5317,2.2909,1.1787;.9,2.7782,-.4702;.9576,-1.3233,-.6713;-4.3396,2.1215,-1.2916;-2.6332,2.5533,-1.5007;-3.392,2.6646,.1048;-2.0153,-3.0841,-.4189;-1.4953,-1.8154,-1.5401;-3.2052,-1.947,-1.0788;4.8336,-1.9542,1.2154;5.2895,-1.5502,-.4464;4.7273,-3.1903,-.0568; -1067.47426731 1121.00371721 -2188.47798452 -3693.20499752 1504.72701300 -2131.17259374 1063.69832643 2.00354982 59.000036879545 59.000036879545 118.000073759089 -82.901991470318 0 1 2 3 4 5 6 7 8 9 10 11 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143.2920 143.4606 143.7016 143.9600 144.1025 144.2287 144.4037 144.5462 144.9991 145.1079 145.5197 145.7300 145.9810 146.0464 146.1849 146.4587 146.9032 147.2810 147.4142 148.0451 148.3310 148.7350 149.2783 149.4053 149.5712 149.6415 150.9010 151.2712 151.6540 151.8312 152.5547 152.9484 153.1287 153.2049 153.3495 153.8691 154.1088 154.5866 154.8600 155.2470 155.3925 155.6909 156.0916 156.5784 156.7264 158.0708 158.2937 160.9973 161.2072 162.1832 163.6118 163.9622 165.2035 166.1211 167.4991 168.1292 169.1822 169.4016 169.8332 171.4744 172.2029 172.9048 173.2192 176.0037 176.1761 177.1000 177.9255 178.6988 179.1713 179.7203 180.9248 181.8051 182.5324 183.0774 183.8821 185.4672 185.7421 186.0600 186.3506 187.1383 187.8302 189.9282 190.9265 191.3940 191.5785 191.9552 192.3686 193.6989 195.0948 195.7990 196.0130 198.1413 198.7487 199.9411 200.4362 201.2844 203.9559 204.9222 206.3639 229.4140 232.3592 239.0743 469.2158 621.2534 636.6259 640.9374 642.2095 642.5656 645.2578 647.7872 1194.8386 1198.3182 1200.1464 1201.8947 1205.1107 1207.3627 -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 0.882653 -0.358237 -0.326406 -0.316796 -0.501560 -0.270161 -0.388617 0.268918 -0.233918 -0.254951 -0.126317 -0.129554 0.432337 -0.127771 0.118775 0.114766 0.086972 0.102872 0.115798 0.112123 0.120191 0.123180 0.101935 0.119702 0.110219 0.108188 0.115659 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 14.1173 8.3582 8.3264 8.3168 8.5016 8.2702 8.3886 5.7311 6.2339 6.2550 6.1263 6.1296 5.5677 6.1278 0.8812 0.8852 0.9130 0.8971 0.8842 0.8879 0.8798 0.8768 0.8981 0.8803 0.8898 0.8918 0.8843 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 0.8827 -0.3582 -0.3264 -0.3168 -0.5016 -0.2702 -0.3886 0.2689 -0.2339 -0.2550 -0.1263 -0.1296 0.4323 -0.1278 0.1188 0.1148 0.0870 0.1029 0.1158 0.1121 0.1202 0.1232 0.1019 0.1197 0.1102 0.1082 0.1157 5.6265 2.0664 2.0930 2.1302 2.1279 2.1137 2.1162 3.6992 3.9416 3.9661 3.8673 3.8732 4.2050 3.8983 1.0345 1.0150 1.0033 1.0272 0.9910 0.9898 0.9946 0.9881 0.9906 0.9945 0.9955 0.9957 0.9933 5.6265 2.0664 2.0930 2.1302 2.1279 2.1137 2.1162 3.6992 3.9416 3.9661 3.8673 3.8732 4.2050 3.8983 1.0345 1.0150 1.0033 1.0272 0.9910 0.9898 0.9946 0.9881 0.9906 0.9945 0.9955 0.9957 0.9933 -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 1.0474 1.1733 1.2191 2.0560 0.8659 0.8954 0.8867 1.1662 0.8989 1.9433 0.9604 1.7790 0.9881 0.9672 0.9771 1.0676 0.9783 0.9803 0.9807 0.9740 0.9791 0.9746 0.9806 0.9800 0.9804 0.9838 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 -0.010409657 -1067.484676968022 3.77460 -4.26407 -0.48947 -0.57299 0.07623 -0.49676 -4.88160 3.37396 -1.50764 1.66112 4.22224