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:-3.6615,1.7259,.0569;1.9174,-4.6439,-.2116;2.2296,2.371,1.2501;2.1132,-1.9651,-.033;-4.2518,.0967,.8511;-3.1936,-1.0038,.946;-1.8297,1.9428,.4125;-4.6165,3.1488,.8448;-3.9659,1.7571,-1.8046;-2.7485,-1.5237,-.4207;-.8455,1.9519,-.581;-1.3887,2.0693,1.7279;-1.5205,-2.3857,-.3518;.499,2.0844,-.2842;-.0471,2.2072,2.0541;.9095,2.2235,1.0421;-.2753,-1.7802,-.2177;-1.5828,-3.773,-.4039;.8853,-2.5341,-.1718;-.4287,-4.5413,-.3394;.7977,-3.9178,-.2391;2.7117,2.4811,2.5713;4.2156,2.6155,2.5124;2.5152,-1.0213,-.9309;2.0291,-.9519,-2.2312;3.4799,-.1243,-.4952;2.5144,.026,-3.0863;3.9583,.8435,-1.3613;3.4772,.9289,-2.66;-4.6146,.3311,1.8571;-5.1303,-.2688,.3077;-3.5673,-1.8443,1.5383;-2.32,-.6253,1.4822;-4.3352,4.1057,.4034;-5.694,3.0303,.7166;-4.4246,3.2185,1.9169;-3.4414,.9653,-2.3408;-5.0292,1.6376,-2.0203;-3.6543,2.7089,-2.2384;-3.5707,-2.0711,-.8898;-2.5372,-.6782,-1.0806;-1.1269,1.8503,-1.623;-2.1056,2.0615,2.5424;1.2437,2.0783,-1.0706;.2308,2.3032,3.0948;-.203,-.6988,-.162;-2.5419,-4.2656,-.5036;-.4743,-5.6212,-.3862;2.4327,1.5974,3.1581;2.2749,3.3553,3.0694;4.6746,1.7403,2.0532;4.5124,3.4966,1.9445;4.6183,2.7133,3.5199;1.2823,-1.6514,-2.582;3.8445,-.1891,.5208;2.135,.0744,-4.0987;4.7023,1.5459,-1.0108;3.8505,1.6886,-3.3331; 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 2981.1978804978 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 4.972e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.448 sec Total time needed 0.848 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:-3.6615,1.7259,.0569;1.9174,-4.6439,-.2116;2.2296,2.371,1.2501;2.1132,-1.9651,-.033;-4.2518,.0967,.8511;-3.1936,-1.0038,.946;-1.8297,1.9428,.4125;-4.6165,3.1488,.8448;-3.9659,1.7571,-1.8046;-2.7485,-1.5237,-.4207;-.8455,1.9519,-.581;-1.3887,2.0693,1.7279;-1.5205,-2.3857,-.3518;.499,2.0844,-.2842;-.0471,2.2072,2.0541;.9095,2.2235,1.0421;-.2753,-1.7802,-.2177;-1.5828,-3.773,-.4039;.8853,-2.5341,-.1718;-.4287,-4.5413,-.3394;.7977,-3.9178,-.2391;2.7117,2.4811,2.5713;4.2156,2.6155,2.5124;2.5152,-1.0213,-.9309;2.0291,-.9519,-2.2312;3.4799,-.1243,-.4952;2.5144,.026,-3.0863;3.9583,.8435,-1.3613;3.4772,.9289,-2.66;-4.6146,.3311,1.8571;-5.1303,-.2688,.3077;-3.5673,-1.8443,1.5383;-2.32,-.6253,1.4822;-4.3352,4.1057,.4034;-5.694,3.0303,.7166;-4.4246,3.2185,1.9169;-3.4414,.9653,-2.3408;-5.0292,1.6376,-2.0203;-3.6543,2.7089,-2.2384;-3.5707,-2.0711,-.8898;-2.5372,-.6782,-1.0806;-1.1269,1.8503,-1.623;-2.1056,2.0615,2.5424;1.2437,2.0783,-1.0706;.2308,2.3032,3.0948;-.203,-.6988,-.162;-2.5419,-4.2656,-.5036;-.4743,-5.6212,-.3862;2.4327,1.5974,3.1581;2.2749,3.3553,3.0694;4.6746,1.7403,2.0531;4.5124,3.4966,1.9445;4.6183,2.7133,3.5199;1.2823,-1.6514,-2.582;3.8445,-.1891,.5208;2.135,.0744,-4.0987;4.7023,1.5459,-1.0108;3.8505,1.6886,-3.3331; 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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131.2392 131.3294 131.6102 131.6934 131.8307 132.0652 132.2169 132.4119 132.4977 132.7666 132.8751 133.0656 133.1399 133.4450 133.5842 133.8760 133.9893 134.1007 134.5096 135.0126 135.0361 135.4707 135.5454 135.6071 135.8421 135.9648 136.2294 136.3402 136.4924 136.9105 137.0721 137.4662 137.7452 138.0343 138.1731 138.3303 138.5044 138.5908 138.8095 138.8619 138.9482 139.1898 139.6505 139.7431 139.8539 140.1439 140.2157 140.7414 140.8371 141.2071 141.3091 141.6625 141.8970 142.0158 142.0887 142.8264 143.0706 143.2008 143.2871 143.5236 143.7248 143.9088 143.9483 144.2178 144.3143 144.4580 144.7569 144.9193 145.1909 145.4874 145.9497 146.1205 146.4428 146.7760 146.8623 147.3068 147.6596 147.7768 147.8947 148.0780 148.1715 148.3627 148.5197 148.5895 148.8738 149.0650 149.0800 149.3931 149.4519 149.6913 149.8478 150.0388 150.1760 150.2825 150.6059 150.7729 150.9667 151.3366 151.4582 151.6940 151.8305 152.1094 152.3458 153.0882 153.2614 153.3722 153.4699 153.7200 154.0441 154.7406 155.2325 155.3878 155.6232 155.8893 155.9231 156.1848 156.3293 156.4322 156.8247 156.8937 156.9600 157.2316 157.4565 157.5457 157.5998 157.8677 158.1035 158.2119 158.7323 159.1093 159.2988 159.5965 159.8803 160.9147 161.2283 161.9958 162.1451 162.7900 163.5598 164.4945 164.5767 164.7719 169.2874 169.4100 169.8083 170.3903 171.8297 173.2081 174.4820 174.8481 177.2230 180.2322 180.9518 182.7579 186.5158 187.2464 187.3525 188.3323 189.1822 189.2718 189.7964 190.6308 191.1304 191.6144 192.3471 193.0073 193.2080 195.9285 196.5736 200.5511 201.9629 203.9621 206.5271 207.0451 208.0069 213.1847 230.2422 236.3367 241.5729 248.3629 249.4618 338.2334 618.2620 621.8158 625.6437 629.9017 630.7022 632.3598 632.9782 633.2923 634.7093 634.9584 635.4210 636.0626 636.4573 637.0987 637.6230 638.4890 639.9815 641.4174 642.7132 643.7992 645.6307 646.4813 654.3768 656.1942 658.5866 1215.1761 1215.6653 1563.5764 -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 0.416144 -0.193373 -0.276464 -0.296970 -0.272151 -0.102690 -0.076853 -0.409438 -0.403496 -0.117004 -0.082922 -0.173497 0.014523 -0.244179 -0.196192 0.328606 -0.119572 -0.128702 0.121652 -0.172516 0.210316 0.027386 -0.265869 0.286330 -0.162778 -0.215882 -0.126633 -0.057473 -0.169116 0.094139 0.076618 0.088129 0.080312 0.095308 0.092092 0.086540 0.093815 0.099274 0.103450 0.083845 0.070649 0.114875 0.105222 0.133266 0.105321 0.090109 0.108790 0.119223 0.085284 0.085416 0.078548 0.090079 0.086692 0.123811 0.110373 0.124589 0.111598 0.121443 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 13.5839 9.1934 8.2765 8.2970 6.2722 6.1027 6.0769 6.4094 6.4035 6.1170 6.0829 6.1735 5.9855 6.2442 6.1962 5.6714 6.1196 6.1287 5.8783 6.1725 5.7897 5.9726 6.2659 5.7137 6.1628 6.2159 6.1266 6.0575 6.1691 0.9059 0.9234 0.9119 0.9197 0.9047 0.9079 0.9135 0.9062 0.9007 0.8966 0.9162 0.9294 0.8851 0.8948 0.8667 0.8947 0.9099 0.8912 0.8808 0.9147 0.9146 0.9215 0.9099 0.9133 0.8762 0.8896 0.8754 0.8884 0.8786 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 0.4161 -0.1934 -0.2765 -0.2970 -0.2722 -0.1027 -0.0769 -0.4094 -0.4035 -0.1170 -0.0829 -0.1735 0.0145 -0.2442 -0.1962 0.3286 -0.1196 -0.1287 0.1217 -0.1725 0.2103 0.0274 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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 -0.034471535 -1510.082162381711 -19.27027 18.70886 -0.56141 25.44376 -24.73536 0.70840 5.31464 -4.95420 0.36044 0.97310 2.47342