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:-3.538,1.2374,.8619;.9974,-4.8632,.868;1.807,4.0158,.3981;1.6503,-2.2991,.5204;-3.3576,-.4032,-.0633;-2.7684,-.259,-1.4655;-1.8755,2.1088,.7894;-4.0355,.8887,2.6457;-4.848,2.3085,.0307;-2.4482,-1.5927,-2.145;-.6906,1.3938,.9539;-1.7511,3.4735,.514;-1.5144,-2.473,-1.3554;.5602,1.984,.832;-.5191,4.0886,.402;.6513,3.3451,.5497;-.3249,-1.9676,-.8347;-1.8297,-3.8033,-1.107;.5262,-2.7665,-.0857;-.9862,-4.6156,-.3637;.1854,-4.0949,.1399;3.0191,3.2911,.4202;4.1499,4.2506,.1334;2.5602,-1.5388,-.1467;3.3932,-.7564,.6455;2.7162,-1.5501,-1.5273;4.3847,.0082,.0538;3.7044,-.7658,-2.105;4.5417,.0166,-1.3252;-2.7251,-1.064,.5395;-4.3308,-.9041,-.1116;-1.8638,.3537,-1.4274;-3.4609,.2933,-2.1069;-4.1629,1.813,3.2109;-4.9747,.3356,2.7029;-3.2754,.2979,3.1593;-4.5859,2.5408,-1.0026;-5.8124,1.798,.0164;-4.9973,3.2556,.5517;-3.3772,-2.1395,-2.3256;-2.0168,-1.3946,-3.1315;-.7234,.3312,1.1731;-2.6379,4.0801,.3712;1.4431,1.3694,.9484;-.4455,5.1464,.1841;-.0592,-.9291,-.9976;-2.7542,-4.2148,-1.4914;-1.2355,-5.6503,-.1698;3.0017,2.4898,-.3274;3.1651,2.8156,1.3982;4.0364,4.7144,-.8458;4.2038,5.0397,.8828;5.0985,3.7134,.1423;3.2685,-.7694,1.7206;2.0849,-2.1671,-2.1527;5.038,.6039,.6785;3.8216,-.7776,-3.1806;5.313,.6187,-1.7858; 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 2918.2874182762 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 5.500e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.372 sec Total time needed 0.768 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:-3.538,1.2374,.8619;.9974,-4.8632,.868;1.807,4.0158,.3981;1.6503,-2.2991,.5204;-3.3576,-.4032,-.0633;-2.7684,-.259,-1.4655;-1.8755,2.1088,.7894;-4.0355,.8887,2.6457;-4.848,2.3085,.0307;-2.4482,-1.5927,-2.145;-.6906,1.3938,.954;-1.7511,3.4735,.514;-1.5144,-2.473,-1.3554;.5602,1.984,.832;-.5191,4.0886,.402;.6513,3.3451,.5497;-.3249,-1.9676,-.8347;-1.8297,-3.8033,-1.107;.5262,-2.7665,-.0857;-.9862,-4.6156,-.3637;.1854,-4.0949,.1399;3.0191,3.2911,.4202;4.1499,4.2506,.1334;2.5602,-1.5388,-.1467;3.3932,-.7564,.6455;2.7162,-1.5501,-1.5273;4.3847,.0082,.0538;3.7044,-.7658,-2.105;4.5417,.0166,-1.3252;-2.7251,-1.064,.5395;-4.3308,-.9041,-.1116;-1.8638,.3537,-1.4274;-3.4609,.2933,-2.1069;-4.1629,1.813,3.2109;-4.9747,.3356,2.7029;-3.2754,.2979,3.1593;-4.5859,2.5408,-1.0026;-5.8124,1.798,.0164;-4.9973,3.2556,.5517;-3.3772,-2.1395,-2.3256;-2.0168,-1.3946,-3.1315;-.7234,.3312,1.1731;-2.6379,4.0801,.3712;1.4432,1.3694,.9484;-.4455,5.1464,.1841;-.0592,-.9291,-.9976;-2.7542,-4.2148,-1.4914;-1.2355,-5.6503,-.1698;3.0017,2.4898,-.3274;3.1651,2.8156,1.3982;4.0364,4.7144,-.8458;4.2038,5.0397,.8828;5.0985,3.7134,.1423;3.2685,-.7694,1.7206;2.0849,-2.1671,-2.1527;5.038,.6039,.6785;3.8216,-.7776,-3.1806;5.313,.6187,-1.7858; 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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131.1719 131.2819 131.4611 131.6278 131.7195 131.9386 132.1470 132.2987 132.3472 132.7227 132.7433 132.8745 133.1375 133.3102 133.7097 133.8837 134.0475 134.2367 134.3960 134.7152 134.9617 135.2058 135.4117 135.4804 136.0285 136.1370 136.2085 136.7307 136.8087 136.9359 137.0323 137.3415 137.4416 138.0496 138.1539 138.4107 138.5281 138.6831 138.7527 139.0251 139.0404 139.2556 139.4429 139.5049 139.9777 140.0808 140.1865 140.6433 140.9129 141.2113 141.5862 141.6774 141.9070 142.0700 142.7471 142.8362 142.9963 143.2234 143.4043 143.4825 143.7681 143.9974 144.1004 144.2540 144.3480 144.4943 144.6011 144.9009 144.9836 145.2875 145.3801 146.1499 146.4153 146.8202 146.9825 147.1415 147.2934 147.5532 147.8771 147.9504 148.2204 148.3507 148.4175 148.5546 148.9340 149.0481 149.0911 149.2914 149.5119 149.6276 149.8619 149.9978 150.3714 150.3881 150.5309 150.5726 150.7801 150.9517 151.1282 151.5180 151.6089 152.0405 152.3142 152.8295 153.0857 153.4539 153.7174 153.8520 153.9798 154.3127 154.9171 154.9451 155.4009 155.6171 156.1683 156.2253 156.2916 156.3688 156.6485 156.7858 156.9777 157.0116 157.1474 157.3288 157.5637 157.9439 158.0654 158.3531 158.4528 158.7497 159.0122 159.5424 159.7884 160.4520 161.1424 161.7395 162.1449 162.3017 162.6527 163.4466 164.5488 164.8871 169.0683 169.5349 169.8096 169.9236 171.9972 172.6303 174.1878 174.3033 176.7783 179.8206 180.7734 182.6417 186.2178 186.6820 186.8532 188.3021 188.7776 189.3344 189.6539 190.3320 190.5619 191.1698 192.3476 193.0076 193.0677 195.2412 196.2842 200.4971 202.3379 203.6249 206.6284 206.9452 208.0284 213.0785 230.0996 236.1872 241.4521 248.2134 249.2939 338.5672 617.5515 620.6273 622.0671 629.9807 630.3311 632.1068 632.6740 632.9084 634.5574 634.7133 635.4157 635.5856 636.8641 637.6235 637.9681 638.7437 641.1785 641.5604 642.2390 642.9985 645.4476 646.7522 654.4845 655.6282 658.4287 1214.1231 1216.1105 1563.3641 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 0.432900 -0.191496 -0.286131 -0.292483 -0.268377 -0.119724 -0.095103 -0.375478 -0.420754 -0.129108 -0.210607 -0.060942 0.037214 -0.159460 -0.235899 0.292836 -0.304663 -0.127891 0.272322 -0.148711 0.167363 0.059495 -0.250012 0.277270 -0.216540 -0.165210 -0.155087 -0.118121 -0.128213 0.086590 0.081249 0.083364 0.085908 0.093456 0.089825 0.093689 0.101428 0.098475 0.093370 0.070565 0.092854 0.122221 0.105610 0.099743 0.111061 0.135409 0.105461 0.121249 0.071963 0.075464 0.086913 0.089338 0.071362 0.135069 0.133467 0.129890 0.127981 0.127640 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 13.5671 9.1915 8.2861 8.2925 6.2684 6.1197 6.0951 6.3755 6.4208 6.1291 6.2106 6.0609 5.9628 6.1595 6.2359 5.7072 6.3047 6.1279 5.7277 6.1487 5.8326 5.9405 6.2500 5.7227 6.2165 6.1652 6.1551 6.1181 6.1282 0.9134 0.9188 0.9166 0.9141 0.9065 0.9102 0.9063 0.8986 0.9015 0.9066 0.9294 0.9071 0.8778 0.8944 0.9003 0.8889 0.8646 0.8945 0.8788 0.9280 0.9245 0.9131 0.9107 0.9286 0.8649 0.8665 0.8701 0.8720 0.8724 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 0.4329 -0.1915 -0.2861 -0.2925 -0.2684 -0.1197 -0.0951 -0.3755 -0.4208 -0.1291 -0.2106 -0.0609 0.0372 -0.1595 -0.2359 0.2928 -0.3047 -0.1279 0.2723 -0.1487 0.1674 0.0595 -0.2500 0.2773 -0.2165 -0.1652 -0.1551 -0.1181 -0.1282 0.0866 0.0812 0.0834 0.0859 0.0935 0.0898 0.0937 0.1014 0.0985 0.0934 0.0706 0.0929 0.1222 0.1056 0.0997 0.1111 0.1354 0.1055 0.1212 0.0720 0.0755 0.0869 0.0893 0.0714 0.1351 0.1335 0.1299 0.1280 0.1276 4.1817 1.1073 2.1337 2.1072 3.8404 3.8394 3.7570 3.8851 3.9069 3.8789 3.9557 3.9015 3.7203 3.8536 4.0772 3.8722 3.9264 3.9304 3.5877 3.9086 4.1263 3.8616 3.9735 3.7918 3.9202 3.9205 3.9012 3.9757 3.9070 1.0143 1.0194 1.0068 1.0096 1.0132 1.0116 1.0130 1.0082 1.0126 1.0127 1.0084 1.0023 0.9930 0.9961 1.0432 1.0202 0.9978 1.0101 1.0075 0.9877 0.9823 1.0062 1.0064 1.0081 1.0137 1.0031 0.9954 0.9991 0.9996 4.1817 1.1073 2.1337 2.1072 3.8404 3.8394 3.7570 3.8851 3.9069 3.8789 3.9557 3.9015 3.7203 3.8536 4.0772 3.8722 3.9264 3.9304 3.5877 3.9086 4.1263 3.8616 3.9735 3.7918 3.9202 3.9205 3.9012 3.9757 3.9070 1.0143 1.0194 1.0068 1.0096 1.0132 1.0116 1.0130 1.0082 1.0126 1.0127 1.0084 1.0023 0.9930 0.9961 1.0432 1.0202 0.9978 1.0101 1.0075 0.9877 0.9823 1.0062 1.0064 1.0081 1.0137 1.0031 0.9954 0.9991 0.9996 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 0.9565 1.0383 0.9701 0.9628 1.1091 1.1121 0.9167 0.9594 0.9902 0.9055 0.9887 0.9787 0.9271 1.0136 0.9948 1.3349 1.3208 0.9760 0.9710 0.9721 0.9765 0.9722 0.9773 0.9199 1.0151 0.9998 1.4499 0.9702 1.5015 0.9800 1.3619 1.4089 1.3205 0.9514 1.3824 0.9834 1.3257 0.9693 1.4073 0.9716 1.3801 1.4501 0.9821 0.9747 0.9682 0.9717 0.9947 0.9959 0.9881 1.3703 1.3676 1.4047 0.9868 1.4339 0.9654 1.3896 0.9907 1.4459 0.9708 0.9845 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 -0.032248569 -1510.081502609227 -13.03897 13.01459 -0.02438 24.82493 -24.66079 0.16414 -3.94142 3.21232 -0.72909 0.74774 1.90060