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:1.7988,.0169,-.5263;.196,.2234,-.5141;2.0925,.1346,1.046;1.8929,-1.5155,-.9024;2.6018,.8849,-1.3906;-3.836,.2276,.5077;-2.1205,-1.1578,.1467;-.512,1.3344,-.2131;.1811,2.6528,-.3069;-1.806,1.2208,.1124;3.4388,.2654,1.4929;1.1451,-2.5344,-.2355;-2.549,-.0375,.2447;-4.6942,-.8885,.6685;-.5214,3.4605,-.1193;.6276,2.795,-1.2908;.9855,2.7314,.4264;-2.3541,2.1339,.2946;3.4005,.4202,2.5685;3.9354,1.1143,1.0227;4.0172,-.6379,1.2891;.0758,-2.4055,-.3899;1.3517,-2.5418,.8357;1.4667,-3.48,-.6639;-4.3887,-1.5185,1.5047;-4.7324,-1.5044,-.2309;-5.6822,-.4815,.8673; 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 1138.2633790681 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 5.512e-05 Time for diagonalization 0.137 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 0.207 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:1.7988,.0169,-.5263;.196,.2234,-.5142;2.0925,.1346,1.046;1.8929,-1.5155,-.9024;2.6018,.8849,-1.3906;-3.836,.2276,.5077;-2.1205,-1.1578,.1467;-.512,1.3344,-.2131;.1811,2.6528,-.3069;-1.806,1.2208,.1124;3.4388,.2654,1.4929;1.1451,-2.5344,-.2355;-2.549,-.0375,.2447;-4.6942,-.8885,.6685;-.5214,3.4605,-.1193;.6276,2.795,-1.2908;.9855,2.7314,.4264;-2.3541,2.1339,.2946;3.4005,.4202,2.5685;3.9354,1.1143,1.0227;4.0172,-.6379,1.2891;.0758,-2.4055,-.3899;1.3517,-2.5418,.8357;1.4667,-3.48,-.6639;-4.3887,-1.5185,1.5047;-4.7324,-1.5044,-.2309;-5.6822,-.4815,.8674; 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:1.7988,.0169,-.5263;.196,.2234,-.5141;2.0925,.1346,1.046;1.8929,-1.5155,-.9024;2.6018,.8849,-1.3906;-3.836,.2276,.5077;-2.1205,-1.1578,.1467;-.512,1.3344,-.2131;.1811,2.6528,-.3069;-1.806,1.2208,.1124;3.4388,.2654,1.4929;1.1451,-2.5344,-.2355;-2.549,-.0375,.2447;-4.6942,-.8885,.6685;-.5214,3.4605,-.1193;.6276,2.795,-1.2908;.9855,2.7314,.4264;-2.3541,2.1339,.2946;3.4005,.4202,2.5685;3.9354,1.1143,1.0227;4.0172,-.6379,1.2891;.0758,-2.4055,-.3899;1.3517,-2.5418,.8357;1.4667,-3.48,-.6639;-4.3887,-1.5185,1.5047;-4.7324,-1.5044,-.2309;-5.6822,-.4815,.8673; -1067.47415280 1138.26337907 -2205.73753186 -3727.94788003 1522.21034816 -2131.16476779 1063.69061500 2.00355699 58.999990818372 58.999990818372 117.999981636744 -82.902997292480 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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143.2732 143.7130 143.8732 144.0021 144.1596 144.2065 144.8219 145.2187 145.4601 145.7121 145.8567 146.0111 146.0823 146.2532 146.5777 146.8475 147.4716 147.8176 148.0102 148.6079 148.6550 149.3212 149.4260 149.6627 150.1237 150.5002 151.2582 151.7486 152.0099 152.3606 152.5990 153.0870 153.3673 153.6257 154.0115 154.0614 154.2026 154.5961 154.9442 155.3669 155.6706 156.1250 156.3729 156.5582 157.7974 158.3457 161.2807 161.8894 162.7728 163.6075 164.5132 164.7076 165.6356 167.5248 168.1333 168.2395 169.6779 170.6125 171.5670 172.4366 172.9056 174.6656 176.1021 176.2270 177.1614 178.3830 178.7900 179.1995 179.9207 180.7264 181.8031 182.3424 182.8679 183.4233 185.7441 185.8195 186.0093 186.9392 187.0398 187.9662 190.0408 190.8789 191.3270 191.6495 191.8610 192.2419 193.6095 193.9357 196.2911 197.0885 198.9568 199.3187 200.2554 200.8325 202.6379 204.5746 205.1581 206.4038 230.2067 232.5487 239.2682 470.5434 621.5717 636.2062 642.0079 642.0354 642.6023 646.0457 646.5373 1195.2148 1198.8576 1200.8215 1202.6543 1205.5329 1207.4272 -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 0.845250 -0.274069 -0.331465 -0.316169 -0.502220 -0.271225 -0.395723 0.218453 -0.207679 -0.264633 -0.127495 -0.125616 0.431199 -0.128310 0.088389 0.124224 0.098396 0.103768 0.116489 0.122084 0.111032 0.142256 0.099551 0.114750 0.105550 0.106644 0.116570 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 14.1547 8.2741 8.3315 8.3162 8.5022 8.2712 8.3957 5.7815 6.2077 6.2646 6.1275 6.1256 5.5688 6.1283 0.9116 0.8758 0.9016 0.8962 0.8835 0.8779 0.8890 0.8577 0.9004 0.8852 0.8944 0.8934 0.8834 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 0.8453 -0.2741 -0.3315 -0.3162 -0.5022 -0.2712 -0.3957 0.2185 -0.2077 -0.2646 -0.1275 -0.1256 0.4312 -0.1283 0.0884 0.1242 0.0984 0.1038 0.1165 0.1221 0.1110 0.1423 0.0996 0.1148 0.1056 0.1066 0.1166 5.6521 2.1967 2.0442 2.1403 2.1249 2.1078 2.0958 3.8823 3.9320 3.7832 3.8711 3.8480 4.2196 3.9025 1.0094 1.0067 1.0060 1.0271 0.9886 0.9975 0.9893 0.9958 0.9931 0.9888 0.9965 0.9961 0.9935 5.6521 2.1967 2.0442 2.1403 2.1249 2.1078 2.0958 3.8823 3.9320 3.7832 3.8711 3.8480 4.2196 3.9025 1.0094 1.0067 1.0060 1.0271 0.9886 0.9975 0.9893 0.9958 0.9931 0.9888 0.9965 0.9961 0.9935 -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 1.0742 1.1199 1.2543 2.0524 1.0788 0.8888 0.8701 1.1552 0.9020 1.9315 0.9867 1.7114 0.9888 0.9730 0.9651 1.0688 0.9890 0.9791 0.9777 0.9787 0.9699 0.9779 0.9810 0.9812 0.9804 0.9839 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 -0.010675892 -1067.484828687448 -3.78399 3.41921 -0.36478 -0.23436 0.24672 0.01236 6.52904 -5.27867 1.25038 1.30256 3.31084