Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.1236,1.5397,-.1286;3.2794,.9049,-.4266;-.9471,-1.7599,-.6273;-1.4827,-.0201,-.0007;-1.8937,.0722,1.5506;-2.7819,.5951,-.7009;.7671,1.1287,-1.6703;1.9671,.2249,-1.4731;2.8724,.3213,1.2483;2.669,-1.1765,1.3751;-1.1081,-.5796,2.5396;-3.9318,-.2196,-.9183;1.0721,2.0961,-2.0695;.0662,.6866,-2.3802;2.4306,.0634,-2.4493;1.656,-.7557,-1.1174;3.7379,.6354,1.8356;2.0109,.8676,1.6306;1.7584,-1.5098,.877;3.5095,-1.7272,.9539;2.578,-1.4528,2.4274;-1.6235,-.4482,3.4876;-.1133,-.1348,2.612;-1.0045,-1.6441,2.3248;-4.3994,-.5042,.0253;-3.677,-1.1209,-1.4773;-4.6317,.3789,-1.4957; 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 761 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 626 ENuc 1300.2933527889 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 1.660e-04 Time for diagonalization 0.131 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 0.200 sec 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.1236,1.5397,-.1286;3.2794,.9049,-.4266;-.9471,-1.7599,-.6273;-1.4827,-.0201,-.0007;-1.8937,.0722,1.5506;-2.7819,.5951,-.7009;.7671,1.1287,-1.6703;1.9671,.2249,-1.4731;2.8724,.3213,1.2483;2.669,-1.1765,1.3751;-1.1081,-.5796,2.5396;-3.9318,-.2196,-.9183;1.0721,2.0961,-2.0695;.0662,.6866,-2.3802;2.4306,.0634,-2.4493;1.656,-.7557,-1.1174;3.7379,.6354,1.8356;2.0109,.8676,1.6306;1.7584,-1.5098,.877;3.5095,-1.7272,.9539;2.578,-1.4528,2.4274;-1.6235,-.4482,3.4876;-.1133,-.1348,2.612;-1.0045,-1.6441,2.3248;-4.3994,-.5042,.0253;-3.677,-1.1209,-1.4773;-4.6317,.3789,-1.4957; 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 4 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.1236,1.5397,-.1286;3.2794,.9049,-.4266;-.9471,-1.7599,-.6273;-1.4827,-.0201,-.0007;-1.8937,.0722,1.5506;-2.7819,.5951,-.7009;.7671,1.1287,-1.6703;1.9671,.2249,-1.4731;2.8724,.3213,1.2483;2.669,-1.1765,1.3751;-1.1081,-.5796,2.5396;-3.9318,-.2196,-.9183;1.0721,2.0961,-2.0695;.0662,.6866,-2.3802;2.4306,.0634,-2.4493;1.656,-.7557,-1.1174;3.7379,.6354,1.8356;2.0109,.8676,1.6306;1.7584,-1.5098,.877;3.5095,-1.7272,.9539;2.578,-1.4528,2.4274;-1.6235,-.4482,3.4876;-.1133,-.1348,2.612;-1.0045,-1.6441,2.3248;-4.3994,-.5042,.0253;-3.677,-1.1209,-1.4773;-4.6317,.3789,-1.4957; -1924.21873678 1300.29335279 -3224.51208957 -5239.75058241 2015.23849284 -3843.90277436 1919.68403758 2.00236221 65.000169868342 65.000169868342 130.000339736684 -112.337012139293 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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136.2201 136.3457 136.5842 136.9826 137.0931 137.3545 137.4581 138.5031 138.8591 139.0273 139.1527 139.4028 139.7373 141.6105 142.0394 142.2403 144.5296 144.7327 144.7767 145.2658 145.5051 146.0529 146.6685 146.8841 147.1509 147.3935 147.6991 148.0313 148.3100 148.8376 149.3135 149.7636 149.9712 150.4576 150.7114 151.1218 151.5120 151.8315 152.3894 152.6776 152.7933 153.2370 153.6193 154.3376 154.5804 154.9429 155.6156 155.8787 156.8148 157.4422 158.0699 159.0471 159.5909 161.4658 162.9425 163.3786 166.2754 166.4277 167.3023 168.9729 169.8467 173.0412 178.4903 182.2737 182.9250 183.9889 184.2011 187.5195 187.6789 187.8743 188.2464 188.4388 189.0186 189.1391 189.4418 189.7937 190.3916 190.4549 190.9013 191.9200 192.0373 192.3106 195.1598 196.8836 197.2785 198.7416 199.3802 200.7417 210.7890 218.6814 230.1670 246.7156 247.4377 248.2701 248.7906 255.4859 256.0077 258.5430 260.9204 262.8590 431.2626 520.3702 530.0537 538.6993 632.9148 633.3292 636.2017 642.1126 642.4485 646.4304 1200.2910 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