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:-3.6414,1.6448,.7265;1.3748,-5.3397,-.3342;2.0929,3.0389,-.5902;1.9062,-2.9644,.762;-4.2241,.1107,-.2211;-3.2933,-1.1037,-.1252;-1.8669,2.0958,.3078;-3.7576,1.2764,2.5722;-4.7747,3.086,.2862;-2.2056,-1.1038,-1.2016;-.7815,1.615,1.0505;-1.5653,2.9129,-.7781;-1.2355,-2.2346,-1.0151;.5256,1.9271,.7299;-.2611,3.2489,-1.118;.7968,2.7589,-.358;-.0949,-2.0457,-.242;-1.4802,-3.4944,-1.5488;.7949,-3.0844,-.0102;-.6054,-4.5449,-1.3156;.524,-4.3342,-.5543;2.4287,3.9228,-1.6371;3.9307,4.0877,-1.6489;2.5829,-1.778,.7813;2.9873,-1.2913,2.0145;2.904,-1.0954,-.3864;3.7229,-.1158,2.078;3.6242,.0842,-.3066;4.037,.581,.9216;-5.2098,-.1435,.1833;-4.4016,.3617,-1.2723;-3.8663,-2.031,-.2152;-2.8174,-1.1556,.86;-3.1849,.3922,2.8576;-3.3888,2.1108,3.1702;-4.7921,1.0927,2.867;-4.4955,3.995,.8205;-4.7529,3.3137,-.7809;-5.8115,2.86,.541;-2.6806,-1.1771,-2.1841;-1.6711,-.1517,-1.1873;-.9536,.9798,1.9122;-2.3637,3.3178,-1.3898;1.3492,1.5391,1.3165;-.0933,3.8948,-1.969;.1039,-1.0651,.1756;-2.3614,-3.6615,-2.1555;-.7875,-5.5272,-1.7308;1.9429,4.8951,-1.4896;2.0839,3.5298,-2.6014;4.4336,3.1358,-1.8192;4.2227,4.7671,-2.4493;4.2904,4.5025,-.7079;2.7322,-1.8374,2.9132;2.5895,-1.4785,-1.3486;4.0408,.2602,3.0416;3.8626,.6209,-1.2147;4.592,1.5076,.9736; 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 2930.5714527686 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 4.955e-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 0.449 sec Total time needed 0.851 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:-3.6414,1.6448,.7265;1.3748,-5.3397,-.3342;2.0929,3.0389,-.5902;1.9062,-2.9644,.762;-4.2241,.1107,-.2211;-3.2933,-1.1037,-.1252;-1.8669,2.0958,.3078;-3.7576,1.2764,2.5722;-4.7747,3.086,.2862;-2.2056,-1.1038,-1.2016;-.7815,1.615,1.0505;-1.5653,2.9129,-.7781;-1.2355,-2.2346,-1.0151;.5256,1.9271,.7299;-.2611,3.2489,-1.118;.7968,2.7589,-.358;-.0949,-2.0457,-.242;-1.4802,-3.4944,-1.5488;.7949,-3.0844,-.0102;-.6054,-4.5449,-1.3156;.524,-4.3342,-.5543;2.4287,3.9228,-1.6371;3.9307,4.0877,-1.6489;2.5829,-1.778,.7813;2.9873,-1.2913,2.0145;2.904,-1.0954,-.3864;3.7229,-.1158,2.078;3.6242,.0842,-.3066;4.037,.581,.9216;-5.2098,-.1435,.1833;-4.4016,.3617,-1.2723;-3.8663,-2.031,-.2152;-2.8174,-1.1556,.86;-3.1849,.3922,2.8576;-3.3888,2.1108,3.1702;-4.7921,1.0927,2.867;-4.4955,3.995,.8205;-4.7529,3.3137,-.7809;-5.8115,2.86,.541;-2.6806,-1.1771,-2.1841;-1.6711,-.1517,-1.1873;-.9536,.9798,1.9122;-2.3637,3.3178,-1.3898;1.3492,1.5391,1.3165;-.0933,3.8948,-1.969;.1039,-1.0651,.1756;-2.3614,-3.6615,-2.1555;-.7875,-5.5272,-1.7308;1.9429,4.8951,-1.4896;2.0839,3.5298,-2.6014;4.4336,3.1358,-1.8192;4.2227,4.7671,-2.4493;4.2904,4.5025,-.7079;2.7322,-1.8374,2.9132;2.5895,-1.4785,-1.3486;4.0408,.2602,3.0416;3.8626,.6209,-1.2147;4.592,1.5076,.9736; 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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131.3220 131.5065 131.5882 131.6738 131.8179 131.9072 132.0859 132.1644 132.3294 132.4099 132.9383 132.9892 133.1082 133.1620 133.5301 133.7403 133.8754 134.1545 134.5645 134.8364 134.9302 135.2878 135.3652 135.5983 135.6621 135.7850 135.9178 136.2699 136.6854 136.7045 136.8285 137.1045 137.4059 137.7596 137.9913 138.1020 138.2051 138.3849 138.5372 138.8369 138.9353 139.0868 139.5187 139.7529 139.9611 140.0759 140.1327 140.6565 141.2402 141.2892 141.4213 141.4687 141.7003 141.8988 141.9963 142.7952 143.0721 143.2852 143.3529 143.5041 143.7109 143.7665 144.0157 144.0439 144.1662 144.4485 144.5638 144.6681 144.7289 145.1554 145.2889 146.0251 146.5667 146.7551 147.0932 147.2743 147.4853 147.7205 147.9031 147.9688 148.1433 148.2033 148.2627 148.4461 148.6470 148.8215 148.9530 149.0440 149.2836 149.5604 149.9295 150.0114 150.1320 150.1647 150.3055 150.3929 150.5140 150.8039 151.3279 151.6655 151.8316 152.2134 152.3952 152.5041 152.7943 152.8537 153.2189 153.6382 153.9895 154.3068 154.7775 155.4875 155.6735 155.7850 155.9634 156.1937 156.3215 156.5110 156.7271 156.9284 157.0276 157.1310 157.2975 157.5538 157.6986 157.7340 157.8310 158.0005 158.5632 158.9609 159.3329 159.5079 160.2318 160.5788 161.7556 161.9302 162.0012 163.0085 163.2870 163.4696 164.5694 165.2462 168.4139 169.1648 169.7907 171.5186 171.7680 172.9733 174.3449 174.4153 176.4401 179.9443 180.7289 182.9085 186.2477 187.0304 187.2156 188.0922 188.8916 189.4478 189.8475 190.6027 191.1132 191.4498 192.6494 192.8735 193.2490 195.8841 196.4882 200.6573 202.2223 203.9113 206.0297 207.0884 207.7303 213.3407 230.2945 236.3593 241.5960 248.3801 249.5019 337.8476 618.2445 621.5677 623.3426 629.8473 630.5558 631.9840 632.9696 633.0085 634.5955 635.1444 635.4446 635.8496 636.8122 637.3449 637.6040 637.7900 639.8139 639.8725 643.2752 644.0103 644.6297 646.3544 654.3268 656.1659 658.4918 1214.8147 1215.0876 1563.5679 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 0.438332 -0.194682 -0.280269 -0.292600 -0.246916 -0.129452 -0.111984 -0.392210 -0.425175 -0.098541 -0.133367 -0.106128 0.030475 -0.225101 -0.221988 0.318178 -0.156099 -0.179177 0.168694 -0.151225 0.179518 0.034089 -0.270527 0.236688 -0.206288 -0.131258 -0.097086 -0.115468 -0.140062 0.085390 0.069910 0.089469 0.076333 0.085271 0.106810 0.096716 0.102212 0.085617 0.093950 0.080559 0.092841 0.117388 0.101805 0.142592 0.106176 0.102888 0.109990 0.118987 0.085790 0.079262 0.081360 0.087527 0.089790 0.126046 0.128195 0.124485 0.114524 0.117748 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 13.5617 9.1947 8.2803 8.2926 6.2469 6.1295 6.1120 6.3922 6.4252 6.0985 6.1334 6.1061 5.9695 6.2251 6.2220 5.6818 6.1561 6.1792 5.8313 6.1512 5.8205 5.9659 6.2705 5.7633 6.2063 6.1313 6.0971 6.1155 6.1401 0.9146 0.9301 0.9105 0.9237 0.9147 0.8932 0.9033 0.8978 0.9144 0.9061 0.9194 0.9072 0.8826 0.8982 0.8574 0.8938 0.8971 0.8900 0.8810 0.9142 0.9207 0.9186 0.9125 0.9102 0.8740 0.8718 0.8755 0.8855 0.8823 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 0.4383 -0.1947 -0.2803 -0.2926 -0.2469 -0.1295 -0.1120 -0.3922 -0.4252 -0.0985 -0.1334 -0.1061 0.0305 -0.2251 -0.2220 0.3182 -0.1561 -0.1792 0.1687 -0.1512 0.1795 0.0341 -0.2705 0.2367 -0.2063 -0.1313 -0.0971 -0.1155 -0.1401 0.0854 0.0699 0.0895 0.0763 0.0853 0.1068 0.0967 0.1022 0.0856 0.0939 0.0806 0.0928 0.1174 0.1018 0.1426 0.1062 0.1029 0.1100 0.1190 0.0858 0.0793 0.0814 0.0875 0.0898 0.1260 0.1282 0.1245 0.1145 0.1177 4.1910 1.1021 2.1227 2.1190 3.8141 3.8694 3.7471 3.8932 3.9174 3.7917 3.8621 3.9812 3.7191 3.9870 3.9611 3.8941 3.8727 3.9535 3.7254 3.9248 4.0811 3.8494 3.9847 3.8308 4.0133 3.9468 3.9076 3.8987 3.9114 1.0125 1.0156 1.0099 1.0066 1.0166 1.0080 1.0138 1.0115 1.0159 1.0136 1.0139 1.0160 0.9984 1.0014 1.0031 1.0169 1.0353 1.0097 1.0082 0.9861 0.9833 1.0030 1.0098 1.0038 1.0129 1.0041 0.9992 1.0005 1.0046 4.1910 1.1021 2.1227 2.1190 3.8141 3.8694 3.7471 3.8932 3.9174 3.7917 3.8621 3.9812 3.7191 3.9870 3.9611 3.8941 3.8727 3.9535 3.7254 3.9248 4.0811 3.8494 3.9847 3.8308 4.0133 3.9468 3.9076 3.8987 3.9114 1.0125 1.0156 1.0099 1.0066 1.0166 1.0080 1.0138 1.0115 1.0159 1.0136 1.0139 1.0160 0.9984 1.0014 1.0031 1.0169 1.0353 1.0097 1.0082 0.9861 0.9833 1.0030 1.0098 1.0038 1.0129 1.0041 0.9992 1.0005 1.0046 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 0.9471 1.0160 0.9723 0.9730 1.1108 1.1310 0.9226 1.0164 0.9462 0.9054 0.9758 0.9813 0.9082 0.9969 1.0170 1.2729 1.3795 0.9746 0.9736 0.9729 0.9767 0.9781 0.9750 0.8494 1.0000 1.0187 1.4800 0.9927 1.4776 0.9622 1.3820 1.3938 1.3761 0.9686 1.3385 0.9590 1.3617 0.9495 1.4207 0.9744 1.3521 1.4558 0.9824 0.9745 0.9725 0.9724 0.9953 0.9936 0.9942 1.4288 1.3724 1.4202 0.9753 1.4360 0.9703 1.4206 0.9859 1.3819 0.9805 0.9927 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 -0.032993103 -1510.081024092433 -17.50616 17.18274 -0.32342 32.38090 -30.93786 1.44303 -1.99583 1.34302 -0.65281 1.61651 4.10884