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:-3.2811,1.3175,.9446;1.6671,-4.6032,.4952;1.7146,3.876,-1.2996;1.8698,-2.3236,-.9891;-3.2776,-.5049,.4338;-3.1732,-.7117,-1.0753;-1.7273,2.1102,.2527;-3.2823,1.4331,2.8271;-4.8008,2.1906,.2502;-3.0031,-2.1752,-1.4903;-1.7343,3.3361,-.4182;-.4904,1.4824,.3909;-1.7582,-2.8228,-.9452;-.577,3.9037,-.9163;.6862,2.0295,-.1006;.6479,3.2549,-.7619;-.5044,-2.2631,-1.1826;-1.8214,-3.9934,-.1981;.6482,-2.8594,-.7027;-.6743,-4.6041,.2893;.5537,-4.0345,.0309;3.0159,3.3729,-1.0715;3.5401,3.7059,.3124;2.4586,-1.4898,-.0893;1.9435,-1.2227,1.1728;3.6414,-.8856,-.5041;2.6215,-.3499,2.0139;4.305,-.0193,.3473;3.8003,.2565,1.6119;-2.4374,-.9985,.9357;-4.1762,-.9981,.8206;-2.3411,-.1236,-1.4733;-4.0675,-.3192,-1.5672;-4.1536,.9433,3.2654;-2.3939,.9634,3.2525;-3.2863,2.4725,3.158;-5.7179,1.7059,.5891;-4.8531,3.232,.5725;-4.8122,2.1848,-.8408;-3.8756,-2.7477,-1.1649;-2.9903,-2.2363,-2.583;-2.6668,3.8695,-.5627;-.4187,.5239,.8943;-.6053,4.8543,-1.4335;1.6102,1.4857,.0444;-.4062,-1.3479,-1.7551;-2.7841,-4.4449,.0059;-.7285,-5.5177,.8665;3.6379,3.8515,-1.8287;3.0642,2.2945,-1.2568;4.5686,3.3564,.4106;3.5331,4.7824,.4816;2.955,3.2324,1.1;1.024,-1.6833,1.5095;4.0328,-1.105,-1.4888;2.2146,-.1448,2.9953;5.2274,.4423,.0189;4.3215,.9344,2.274; 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 2962.9154733840 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 5.283e-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 0.413 sec Total time needed 0.808 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:-3.2811,1.3175,.9446;1.6671,-4.6032,.4952;1.7146,3.876,-1.2996;1.8698,-2.3236,-.9891;-3.2776,-.5049,.4338;-3.1732,-.7117,-1.0753;-1.7273,2.1102,.2527;-3.2823,1.4331,2.8271;-4.8008,2.1906,.2502;-3.0031,-2.1752,-1.4903;-1.7343,3.3361,-.4182;-.4904,1.4824,.3909;-1.7582,-2.8228,-.9452;-.577,3.9037,-.9163;.6862,2.0295,-.1006;.6479,3.2549,-.7619;-.5044,-2.2631,-1.1826;-1.8214,-3.9934,-.1981;.6482,-2.8594,-.7027;-.6743,-4.6041,.2893;.5537,-4.0345,.0309;3.0159,3.3729,-1.0715;3.5401,3.7059,.3124;2.4586,-1.4898,-.0893;1.9435,-1.2227,1.1728;3.6414,-.8856,-.5041;2.6215,-.3499,2.0139;4.305,-.0193,.3473;3.8003,.2565,1.6119;-2.4374,-.9985,.9357;-4.1762,-.9981,.8206;-2.3411,-.1236,-1.4733;-4.0675,-.3192,-1.5672;-4.1536,.9433,3.2654;-2.3939,.9634,3.2525;-3.2863,2.4725,3.158;-5.7179,1.7059,.5891;-4.8531,3.232,.5725;-4.8122,2.1848,-.8408;-3.8756,-2.7477,-1.1649;-2.9903,-2.2363,-2.583;-2.6668,3.8695,-.5627;-.4187,.5239,.8943;-.6053,4.8543,-1.4335;1.6102,1.4857,.0444;-.4062,-1.3479,-1.7551;-2.7841,-4.4449,.0059;-.7285,-5.5177,.8665;3.6379,3.8515,-1.8287;3.0642,2.2945,-1.2568;4.5686,3.3564,.4106;3.5331,4.7824,.4816;2.955,3.2324,1.1;1.024,-1.6833,1.5095;4.0328,-1.105,-1.4888;2.2146,-.1448,2.9953;5.2274,.4423,.0189;4.3215,.9344,2.274; 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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131.2832 131.3282 131.4652 131.5974 131.7749 131.9266 132.1100 132.2876 132.4667 132.7799 132.8108 132.9809 133.1254 133.2240 133.4742 133.7363 133.8863 134.3537 134.5976 134.7598 134.9771 135.3234 135.3563 135.6139 135.8981 136.1593 136.3532 136.4751 136.5550 136.8523 136.9004 137.0785 137.5735 138.0123 138.1594 138.2369 138.3588 138.5399 138.7265 139.1294 139.1967 139.5860 139.6327 139.6629 139.8252 140.0791 140.5527 140.6943 140.8320 141.3386 141.4465 141.7000 141.9597 142.2742 142.6593 142.8432 142.9600 143.1260 143.4609 143.5460 143.6876 143.8454 143.9707 144.1078 144.3297 144.6257 144.7882 145.0841 145.2791 145.3366 145.5658 146.1036 146.5244 146.6701 147.1728 147.3007 147.4210 147.5172 147.9641 148.1532 148.4642 148.6219 148.7439 148.8475 149.0411 149.1532 149.2974 149.4621 149.5961 149.7415 149.8832 150.1485 150.3741 150.5151 150.7999 150.8164 151.0103 151.1361 151.3200 151.7431 151.8392 151.9516 152.5446 152.9132 153.2123 153.3087 153.4725 153.4904 153.6616 154.2474 154.7870 154.9688 155.3310 155.5093 155.6333 156.1286 156.1991 156.5678 156.6035 156.8172 156.9108 156.9210 157.2754 157.3510 157.6253 158.0584 158.1682 158.5632 158.8616 158.9374 159.2166 159.6221 160.4636 160.4897 160.7559 161.5540 161.8621 162.6911 163.1172 164.3561 164.6808 165.5488 165.9601 168.2388 169.9828 170.3647 172.0746 172.5452 174.6389 176.0222 178.6080 181.0282 181.2635 182.0229 185.6450 186.3463 186.5717 188.0174 189.1695 189.2488 189.5523 190.4595 190.7562 191.3852 192.4810 193.0282 194.1977 196.1199 196.4975 199.8301 201.3839 202.6734 206.4042 207.3186 207.8789 212.9148 230.1306 236.1596 241.4867 248.1926 249.2189 338.7520 618.6564 620.6145 624.3476 630.0079 630.1073 632.3069 632.8842 632.9956 634.6390 635.0412 635.1501 636.0678 636.8018 637.3242 637.8748 638.5714 640.3780 640.7815 642.1926 643.0971 645.6871 647.1579 654.6241 655.6867 658.6261 1213.0262 1215.9424 1564.1890 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 0.424237 -0.192465 -0.292725 -0.297121 -0.259560 -0.114172 -0.115781 -0.374078 -0.426388 -0.126807 -0.050877 -0.147925 -0.004877 -0.239189 -0.112091 0.292072 -0.192894 -0.094778 0.142416 -0.169888 0.236576 0.058430 -0.274084 0.307740 -0.192354 -0.179705 -0.134892 -0.149822 -0.134934 0.075055 0.079146 0.081847 0.084956 0.090343 0.089481 0.095223 0.099734 0.096435 0.100582 0.070206 0.098913 0.107344 0.096586 0.110885 0.030603 0.119280 0.109036 0.122879 0.097141 0.062309 0.077305 0.102918 0.088948 0.122752 0.123667 0.124217 0.128044 0.130098 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 13.5758 9.1925 8.2927 8.2971 6.2596 6.1142 6.1158 6.3741 6.4264 6.1268 6.0509 6.1479 6.0049 6.2392 6.1121 5.7079 6.1929 6.0948 5.8576 6.1699 5.7634 5.9416 6.2741 5.6923 6.1924 6.1797 6.1349 6.1498 6.1349 0.9249 0.9209 0.9182 0.9150 0.9097 0.9105 0.9048 0.9003 0.9036 0.8994 0.9298 0.9011 0.8927 0.9034 0.8891 0.9694 0.8807 0.8910 0.8771 0.9029 0.9377 0.9227 0.8971 0.9111 0.8772 0.8763 0.8758 0.8720 0.8699 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 0.4242 -0.1925 -0.2927 -0.2971 -0.2596 -0.1142 -0.1158 -0.3741 -0.4264 -0.1268 -0.0509 -0.1479 -0.0049 -0.2392 -0.1121 0.2921 -0.1929 -0.0948 0.1424 -0.1699 0.2366 0.0584 -0.2741 0.3077 -0.1924 -0.1797 -0.1349 -0.1498 -0.1349 0.0751 0.0791 0.0818 0.0850 0.0903 0.0895 0.0952 0.0997 0.0964 0.1006 0.0702 0.0989 0.1073 0.0966 0.1109 0.0306 0.1193 0.1090 0.1229 0.0971 0.0623 0.0773 0.1029 0.0889 0.1228 0.1237 0.1242 0.1280 0.1301 4.1841 1.1050 2.1216 2.1256 3.8337 3.8290 3.7879 3.8865 3.9121 3.8771 3.8842 3.8973 3.6944 4.0719 3.8298 3.8864 3.9611 3.9016 3.7680 3.9466 4.0449 3.8735 3.9139 3.7631 3.8555 3.9699 3.9503 3.8907 3.8623 1.0203 1.0211 1.0111 1.0097 1.0117 1.0130 1.0124 1.0121 1.0119 1.0076 1.0107 1.0024 0.9946 0.9929 1.0205 1.0497 1.0160 1.0098 1.0077 0.9927 1.0067 1.0112 1.0111 1.0041 1.0167 1.0156 1.0042 0.9992 0.9982 4.1841 1.1050 2.1216 2.1256 3.8337 3.8290 3.7879 3.8865 3.9121 3.8771 3.8842 3.8973 3.6944 4.0719 3.8298 3.8864 3.9611 3.9016 3.7680 3.9466 4.0449 3.8735 3.9139 3.7631 3.8555 3.9699 3.9503 3.8907 3.8623 1.0203 1.0211 1.0111 1.0097 1.0117 1.0130 1.0124 1.0121 1.0119 1.0076 1.0107 1.0024 0.9946 0.9929 1.0205 1.0497 1.0160 1.0098 1.0077 0.9927 1.0067 1.0112 1.0111 1.0041 1.0167 1.0156 1.0042 0.9992 0.9982 -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 0.9519 1.0386 0.9726 0.9681 1.0757 1.0974 0.9273 0.9180 1.0168 0.9034 0.9891 0.9811 0.9245 1.0114 0.9969 1.3116 1.3552 0.9721 0.9712 0.9760 0.9725 0.9765 0.9768 0.9139 1.0183 1.0023 1.5004 0.9791 1.3985 0.9693 1.3486 1.3896 1.3773 0.9806 1.3301 0.9836 1.4144 0.9718 1.4148 0.9721 1.3703 1.4426 0.9790 0.9393 0.9858 0.9916 0.9894 0.9869 0.9880 1.3198 1.3793 1.3975 0.9752 1.4484 0.9875 1.4401 0.9831 1.3510 0.9937 0.9947 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 -0.034507912 -1510.084092151853 -16.33799 16.05259 -0.28541 23.52123 -23.48928 0.03195 5.45254 -5.24770 0.20485 0.35276 0.89664