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:-4.0204,.9476,.987;1.1983,-.9783,-3.4681;1.7539,2.7081,1.0291;1.5716,-.3562,-.8339;-3.8965,-.7982,.2708;-3.0657,-1.7312,1.1557;-2.2569,1.5808,1.0657;-4.7734,.9066,2.7144;-5.0546,2.0401,-.1477;-2.4173,-2.8909,.3936;-1.5764,1.7863,2.2598;-1.5288,1.7771,-.1149;-1.4401,-2.4167,-.6489;-.2381,2.1647,2.2971;-.2042,2.1578,-.1053;.4584,2.3496,1.108;-.3382,-1.6487,-.2768;-1.6199,-2.6959,-1.9978;.5512,-1.1675,-1.2189;-.7328,-2.2231,-2.9571;.3414,-1.4568,-2.5625;2.4916,2.8715,2.2211;3.9107,3.2352,1.8528;2.8597,-.7906,-.927;3.8389,.1897,-.8216;3.2108,-2.1244,-1.0799;5.1735,-.1711,-.8725;4.555,-2.4682,-1.1311;5.5414,-1.5013,-1.0289;-4.8835,-1.2306,.0807;-3.4232,-.6967,-.7126;-3.6922,-2.1359,1.9546;-2.2727,-1.1712,1.6616;-4.784,1.8954,3.1753;-5.8061,.5558,2.6779;-4.2302,.237,3.3832;-6.0729,1.6624,-.2526;-5.1183,3.0596,.2349;-4.6262,2.098,-1.1497;-1.905,-3.5457,1.1051;-3.1916,-3.4996,-.0807;-2.0889,1.6505,3.2053;-2.0041,1.62,-1.0773;.2371,2.3074,3.258;.3405,2.2928,-1.0301;-.1667,-1.3906,.7614;-2.4704,-3.2873,-2.3132;-.8805,-2.4361,-4.0077;2.4799,1.9462,2.8097;2.0479,3.6599,2.8414;4.5005,3.3828,2.7571;4.3832,2.4426,1.2733;3.946,4.1574,1.2738;3.5378,1.222,-.6992;2.4544,-2.8953,-1.152;5.9334,.5959,-.794;4.8273,-3.5085,-1.2513;6.5857,-1.7788,-1.0709; 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 2968.6546011912 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 5.379e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.431 sec Total time needed 0.830 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:-4.0204,.9476,.987;1.1983,-.9783,-3.4681;1.7539,2.7081,1.0291;1.5716,-.3562,-.8339;-3.8965,-.7982,.2708;-3.0657,-1.7312,1.1557;-2.2569,1.5808,1.0657;-4.7734,.9066,2.7144;-5.0546,2.0401,-.1477;-2.4173,-2.8909,.3936;-1.5764,1.7863,2.2598;-1.5288,1.7771,-.1149;-1.4401,-2.4166,-.6489;-.2381,2.1647,2.2971;-.2042,2.1578,-.1053;.4584,2.3496,1.108;-.3382,-1.6487,-.2768;-1.6199,-2.6959,-1.9978;.5512,-1.1675,-1.2189;-.7328,-2.2231,-2.9571;.3414,-1.4568,-2.5625;2.4916,2.8715,2.2211;3.9107,3.2352,1.8528;2.8597,-.7906,-.927;3.8389,.1897,-.8216;3.2108,-2.1244,-1.0799;5.1735,-.1711,-.8725;4.555,-2.4682,-1.1311;5.5414,-1.5013,-1.0289;-4.8835,-1.2306,.0807;-3.4232,-.6967,-.7126;-3.6922,-2.1359,1.9546;-2.2727,-1.1712,1.6616;-4.784,1.8954,3.1753;-5.8061,.5558,2.6779;-4.2302,.237,3.3832;-6.0729,1.6624,-.2526;-5.1183,3.0596,.2349;-4.6262,2.098,-1.1497;-1.905,-3.5457,1.1051;-3.1916,-3.4996,-.0807;-2.0889,1.6505,3.2053;-2.0041,1.62,-1.0773;.2371,2.3074,3.258;.3405,2.2928,-1.0301;-.1667,-1.3906,.7614;-2.4704,-3.2873,-2.3132;-.8805,-2.4361,-4.0077;2.4799,1.9462,2.8097;2.0479,3.6599,2.8414;4.5005,3.3828,2.7571;4.3832,2.4426,1.2733;3.946,4.1574,1.2738;3.5378,1.222,-.6992;2.4544,-2.8953,-1.152;5.9334,.5959,-.794;4.8273,-3.5085,-1.2513;6.5857,-1.7788,-1.0709; 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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114.1698 114.2526 114.2790 114.4273 114.5528 114.6638 114.9085 114.9881 115.1534 115.3387 115.3649 115.5001 115.6444 115.7564 115.8382 116.0203 116.1792 116.2732 116.4264 116.6291 116.6732 116.7753 116.8418 117.0165 117.2294 117.3490 117.5077 117.6876 117.7627 117.8257 117.8947 118.0654 118.1427 118.2464 118.3820 118.5026 118.5600 118.6574 118.7486 118.9664 119.0548 119.1116 119.2051 119.4453 119.4962 119.6316 119.6873 119.8432 119.9320 120.1039 120.2287 120.3024 120.3672 120.5920 120.6134 120.7050 120.8073 120.9167 121.1093 121.2472 121.3195 121.4446 121.5721 121.8270 121.9814 122.1740 122.4607 122.4944 122.7579 122.8291 122.9715 123.2960 123.4872 123.7205 123.7666 124.1529 124.4332 124.7843 124.9962 125.3810 125.7015 125.9261 126.1609 126.3246 126.4828 126.6274 126.7908 127.0473 127.0996 127.1783 127.3527 127.4441 127.5781 127.6707 127.8922 128.0634 128.1987 128.5693 128.5813 128.8328 129.1487 129.3529 129.4349 129.5855 129.9084 130.0297 130.3727 130.5089 130.6631 130.7767 130.9511 131.1728 131.2670 131.6348 131.7529 131.8523 131.9501 132.1304 132.2216 132.3770 132.7630 132.9653 133.1376 133.3206 133.4998 133.7760 133.8207 134.0944 134.3221 134.6065 134.9766 135.0653 135.2782 135.4059 135.5839 135.6974 135.9452 136.0998 136.4917 136.6057 136.9118 136.9935 137.1538 137.5901 137.6974 138.2038 138.4547 138.6540 138.7177 138.8459 138.9395 139.0271 139.1667 139.5138 139.7975 140.0242 140.1825 140.2102 140.5926 140.8776 141.3086 141.4831 141.5658 141.9024 142.0050 142.7078 142.9013 143.0492 143.4490 143.4556 143.5773 143.6411 143.9021 143.9967 144.2104 144.3546 144.5581 144.7344 144.7957 145.1106 145.3916 145.4965 146.2978 146.3622 146.6400 146.8141 147.0728 147.2231 147.6607 147.8189 148.2235 148.3278 148.4658 148.5165 148.6398 148.8390 149.0417 149.0713 149.1945 149.5199 149.7496 149.8806 149.9595 150.0579 150.3751 150.4697 150.6632 150.9716 151.1952 151.3745 151.6295 151.9091 152.0939 152.4604 152.7957 152.9498 153.3664 153.6382 153.7948 153.9409 154.0650 154.2939 154.8318 155.2486 155.4607 155.6008 155.9352 156.2256 156.3632 156.5897 156.8438 157.0487 157.1448 157.3128 157.6666 157.7894 157.8266 158.0272 158.4447 158.6002 158.8225 159.3826 159.5781 159.7211 160.3935 161.2918 162.0678 162.1891 163.0129 163.1996 164.2600 164.7410 165.7695 168.1833 169.2382 169.8323 171.2020 171.6674 172.0161 174.3484 175.7134 177.9710 180.0100 181.0357 183.3515 186.7894 187.2215 187.5690 188.5653 188.9121 189.6348 189.8289 190.5776 191.2372 192.1936 192.4111 193.1137 193.2646 195.9610 196.5490 200.3139 202.6193 203.9645 206.7162 207.7429 207.8964 212.9847 230.4920 236.3445 241.6125 248.4338 249.5234 339.0860 619.0564 620.6287 623.1764 630.1397 630.4110 632.4453 633.0559 633.2152 634.5853 635.0635 635.4955 635.8397 637.2322 637.3410 638.0385 638.6662 640.0423 640.7137 642.4192 643.2862 645.7165 646.7685 654.7049 655.9552 658.5807 1214.6668 1218.0034 1565.0601 -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 0.435156 -0.195334 -0.292466 -0.280436 -0.241540 -0.113464 -0.153232 -0.416940 -0.391139 -0.124678 -0.109852 -0.037674 0.013220 -0.227932 -0.291876 0.382335 -0.131911 -0.116483 0.065256 -0.157470 0.243595 0.037022 -0.258923 0.287292 -0.239897 -0.155058 -0.089142 -0.132075 -0.149809 0.083002 0.072062 0.088046 0.064422 0.102440 0.099425 0.092438 0.090894 0.096983 0.088201 0.096013 0.071669 0.112519 0.100404 0.102630 0.111188 0.109901 0.109682 0.121748 0.082893 0.085012 0.082376 0.074168 0.089831 0.130206 0.120133 0.120970 0.122624 0.121576 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 13.5648 9.1953 8.2925 8.2804 6.2415 6.1135 6.1532 6.4169 6.3911 6.1247 6.1099 6.0377 5.9868 6.2279 6.2919 5.6177 6.1319 6.1165 5.9347 6.1575 5.7564 5.9630 6.2589 5.7127 6.2399 6.1551 6.0891 6.1321 6.1498 0.9170 0.9279 0.9120 0.9356 0.8976 0.9006 0.9076 0.9091 0.9030 0.9118 0.9040 0.9283 0.8875 0.8996 0.8974 0.8888 0.8901 0.8903 0.8783 0.9171 0.9150 0.9176 0.9258 0.9102 0.8698 0.8799 0.8790 0.8774 0.8784 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 0.4352 -0.1953 -0.2925 -0.2804 -0.2415 -0.1135 -0.1532 -0.4169 -0.3911 -0.1247 -0.1099 -0.0377 0.0132 -0.2279 -0.2919 0.3823 -0.1319 -0.1165 0.0653 -0.1575 0.2436 0.0370 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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 -0.033196327 -1510.082015567027 -15.65670 15.46194 -0.19476 6.58485 -6.97071 -0.38586 20.56512 -19.80721 0.75790 0.87249 2.21769