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 56 57 Si F O O C C C C 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 H H 1 2 3 3 4 4 4 4 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 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.6328,1.5809,-.7616;1.5847,-4.614,-.8347;2.2408,2.4876,2.6936;1.9783,-1.9533,-.6209;-2.9894,-.2638,-1.0345;-3.5429,-1.0749,.1394;-1.1416,1.9027,.3335;-4.1486,2.3868,.0221;-2.3013,2.3364,-2.4571;-2.5299,-1.4024,1.2444;.1607,1.8771,-.1818;-1.27,2.1553,1.6966;-1.4089,-2.2739,.7521;1.2666,2.0758,.6206;-.1724,2.3558,2.5243;1.1106,2.3131,1.9867;-.2045,-1.7137,.3465;-1.5698,-3.6524,.6343;.8014,-2.4969,-.1986;-.5606,-4.4506,.1202;.6152,-3.8647,-.3074;2.1561,2.6966,4.0866;3.5613,2.8273,4.6267;1.934,-1.0379,-1.6283;.9227,-1.0077,-2.5817;2.976,-.1215,-1.6861;.9559,-.0444,-3.5795;2.9964,.8329,-2.6894;1.9833,.8847,-3.6371;-3.7214,-.2965,-1.85;-2.0942,-.7462,-1.4413;-3.951,-2.0191,-.2355;-4.3891,-.5475,.5898;-4.392,1.9607,.997;-4.0009,3.4583,.1631;-5.0294,2.2574,-.6093;-1.4445,1.8678,-2.9452;-3.1585,2.2139,-3.1213;-2.0891,3.4038,-2.3831;-2.1206,-.4832,1.6678;-3.0562,-1.909,2.0574;.329,1.6885,-1.2365;-2.2546,2.2006,2.1488;2.2624,2.0435,.1986;-.3378,2.5453,3.5762;-.0426,-.6466,.4437;-2.4961,-4.1145,.9538;-.684,-5.5221,.0359;1.6407,1.8576,4.5699;1.5795,3.6036,4.3052;4.0809,3.6718,4.1754;3.5303,2.9879,5.7039;4.1421,1.9255,4.4373;.1151,-1.7274,-2.5555;3.7591,-.1614,-.9402;.1673,-.0277,-4.3207;3.8091,1.5465,-2.7254;1.9996,1.6348,-4.4158; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 3000.1280910956 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 4.908e-06 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.409 sec Total time needed 0.805 sec 14 9 8 8 6 6 6 6 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 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.6328,1.5809,-.7616;1.5847,-4.614,-.8347;2.2408,2.4876,2.6936;1.9783,-1.9533,-.6209;-2.9894,-.2638,-1.0345;-3.5429,-1.0749,.1394;-1.1416,1.9027,.3335;-4.1486,2.3868,.0221;-2.3013,2.3364,-2.4571;-2.5299,-1.4024,1.2444;.1607,1.8771,-.1818;-1.27,2.1553,1.6966;-1.4089,-2.2739,.7521;1.2666,2.0758,.6206;-.1724,2.3558,2.5243;1.1106,2.3131,1.9867;-.2045,-1.7137,.3465;-1.5698,-3.6524,.6343;.8014,-2.4969,-.1986;-.5606,-4.4506,.1202;.6152,-3.8647,-.3074;2.1561,2.6966,4.0866;3.5613,2.8273,4.6267;1.934,-1.0379,-1.6283;.9227,-1.0077,-2.5817;2.976,-.1215,-1.6861;.9559,-.0444,-3.5795;2.9964,.8329,-2.6894;1.9833,.8847,-3.6371;-3.7214,-.2965,-1.85;-2.0942,-.7462,-1.4413;-3.951,-2.0191,-.2355;-4.3891,-.5475,.5898;-4.392,1.9607,.997;-4.0009,3.4583,.1631;-5.0294,2.2574,-.6093;-1.4445,1.8678,-2.9452;-3.1585,2.2139,-3.1213;-2.0891,3.4038,-2.3831;-2.1206,-.4832,1.6678;-3.0562,-1.909,2.0574;.329,1.6885,-1.2365;-2.2546,2.2006,2.1488;2.2624,2.0435,.1986;-.3378,2.5453,3.5762;-.0426,-.6466,.4437;-2.4961,-4.1145,.9538;-.684,-5.5221,.0359;1.6407,1.8576,4.5699;1.5795,3.6036,4.3052;4.0809,3.6718,4.1754;3.5303,2.9879,5.7039;4.1421,1.9255,4.4373;.1151,-1.7274,-2.5555;3.7591,-.1614,-.9402;.1673,-.0277,-4.3207;3.8091,1.5465,-2.7254;1.9996,1.6348,-4.4158; 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 4 379.3502031999997 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131.2493 131.5420 131.7350 131.7448 131.8981 132.0095 132.2946 132.4961 132.8110 132.8726 133.0269 133.2273 133.3944 133.6315 133.7806 133.8471 134.0819 134.2393 134.3498 134.7992 134.9242 135.1959 135.4634 135.5635 135.6191 135.7452 135.8681 136.0748 136.6747 136.9167 137.0482 137.4272 137.5953 137.7474 138.0112 138.2997 138.4231 138.4321 138.7089 138.7662 138.9880 138.9960 139.7033 139.8601 140.0185 140.2089 140.5074 140.5704 141.0523 141.2039 141.3715 141.7493 141.9485 142.2268 142.6319 143.1371 143.3526 143.5450 143.6521 143.8234 143.9678 144.0433 144.1074 144.2563 144.3215 144.5841 144.6291 144.8968 145.1196 145.5383 145.9380 146.2086 146.6839 146.9470 147.3116 147.5061 147.8033 147.8262 147.9383 148.0115 148.1369 148.3669 148.3819 148.5055 148.9409 149.0639 149.3936 149.5815 149.6323 149.8168 149.9270 150.1421 150.3137 150.5096 150.5804 150.7731 150.9806 151.3768 151.5505 151.7932 152.4008 152.5129 152.6662 152.8951 153.0387 153.1153 153.3783 153.7896 154.0069 154.4936 155.0042 155.1476 155.5242 155.7762 156.1096 156.2043 156.5151 156.5892 156.8030 156.9338 157.2047 157.3784 157.5232 157.6269 157.6620 157.8528 158.4636 158.6478 158.9661 159.2226 159.6960 159.7837 160.2778 160.8856 161.7296 161.9108 162.1554 162.7617 163.6917 164.3165 164.6413 165.0741 168.8525 169.1306 169.8255 170.3039 172.0130 173.2225 174.5710 175.0829 177.1992 179.9368 180.9851 182.5552 186.4122 186.6041 187.6973 188.1089 189.0469 189.2565 189.7643 190.3574 190.5507 191.7005 192.9075 193.1550 193.2067 196.2236 196.9134 200.4545 201.7178 203.6856 206.2757 207.0644 207.5847 213.2015 230.2248 236.3159 241.5901 248.3152 249.4435 337.8550 618.9607 622.8366 625.8380 630.3401 630.6848 632.4892 633.2961 633.3417 634.7244 635.0625 635.6498 635.9204 637.5023 637.9854 638.2503 639.5497 639.9072 640.7688 644.2557 644.4652 645.5278 646.3490 654.6372 656.3528 658.5992 1214.2056 1215.6377 1563.7546 -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 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 56 57 Si F O O C C C C 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 H H 0.407797 -0.192907 -0.280248 -0.297979 -0.230031 -0.141536 -0.168113 -0.412013 -0.396140 -0.125875 -0.035488 -0.104451 0.005387 -0.222604 -0.220380 0.325894 -0.139585 -0.132672 0.130637 -0.182262 0.226356 0.043510 -0.258965 0.278723 -0.125113 -0.255846 -0.196226 -0.082459 -0.116628 0.092532 0.058391 0.087297 0.077371 0.081966 0.109056 0.100288 0.082659 0.092821 0.102253 0.083581 0.090552 0.092689 0.119991 0.113014 0.102206 0.124374 0.113545 0.119804 0.079419 0.077590 0.086330 0.078002 0.087605 0.129776 0.131568 0.131415 0.128246 0.124875 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 56 57 Si F O O C C C C 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 H H 13.5922 9.1929 8.2802 8.2980 6.2300 6.1415 6.1681 6.4120 6.3961 6.1259 6.0355 6.1045 5.9946 6.2226 6.2204 5.6741 6.1396 6.1327 5.8694 6.1823 5.7736 5.9565 6.2590 5.7213 6.1251 6.2558 6.1962 6.0825 6.1166 0.9075 0.9416 0.9127 0.9226 0.9180 0.8909 0.8997 0.9173 0.9072 0.8977 0.9164 0.9094 0.9073 0.8800 0.8870 0.8978 0.8756 0.8865 0.8802 0.9206 0.9224 0.9137 0.9220 0.9124 0.8702 0.8684 0.8686 0.8718 0.8751 14.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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 1.0000 1.0000 1.0000 0.4078 -0.1929 -0.2802 -0.2980 -0.2300 -0.1415 -0.1681 -0.4120 -0.3961 -0.1259 -0.0355 -0.1045 0.0054 -0.2226 -0.2204 0.3259 -0.1396 -0.1327 0.1306 -0.1823 0.2264 0.0435 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0.9854 0.9845 1.0054 1.0070 1.0057 1.0074 1.0125 1.0009 0.9974 1.0005 -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 -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 -0.0000 0.0000 -0.0000 -0.0000 0.9528 1.0257 0.9878 0.9734 1.1069 1.1340 0.9164 0.9554 0.9984 0.9174 0.9746 0.9756 0.9191 0.9992 1.0127 1.2726 1.2937 0.9748 0.9764 0.9744 0.9724 0.9769 0.9775 0.8813 1.0197 1.0108 1.4565 1.0047 1.4777 0.9733 1.3651 1.3839 1.3892 0.9743 1.3194 0.9589 1.3512 0.9617 1.4317 0.9726 1.3982 1.4258 0.9816 0.9798 0.9717 0.9715 0.9932 0.9913 0.9931 1.3381 1.3699 1.3900 0.9749 1.4273 0.9923 1.4157 0.9879 1.4131 0.9833 0.9865 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.035233460 -1510.083861985790 -18.05581 17.31355 -0.74226 25.26303 -24.60939 0.65364 8.09087 -7.42429 0.66658 1.19270 3.03159