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:-4.0376,1.5582,.4265;2.0993,-4.2103,-.3828;1.8975,2.4189,1.1671;2.0404,-1.694,.639;-4.3097,.1807,-.8638;-3.1499,-.8004,-1.0324;-2.1957,1.8512,.6475;-4.7984,1.084,2.0857;-4.8671,3.1302,-.2013;-2.8305,-1.6022,.231;-1.381,2.1522,-.4426;-1.5628,1.7423,1.8899;-1.526,-2.3334,.1038;-.0104,2.3349,-.3229;-.2019,1.9298,2.0385;.5911,2.2348,.9307;-.3377,-1.6822,.4281;-1.4609,-3.6281,-.3949;.8821,-2.3135,.2699;-.2429,-4.2714,-.5625;.9187,-3.6089,-.2293;2.7554,2.7556,.0931;4.1287,3.022,.661;2.8123,-1.1154,-.3198;2.3793,-.8796,-1.6185;4.092,-.736,.071;3.2426,-.275,-2.523;4.9382,-.1328,-.8422;4.5215,.1017,-2.1462;-5.2265,-.3617,-.6068;-4.5179,.6533,-1.8291;-2.2511,-.2564,-1.3321;-3.3595,-1.4999,-1.8477;-4.6887,1.8807,2.8234;-5.8679,.8962,1.9749;-4.3576,.18,2.509;-4.7783,3.9416,.5221;-4.4153,3.4758,-1.1327;-5.9303,2.9745,-.3941;-2.7732,-.931,1.0913;-3.6442,-2.302,.4412;-1.8156,2.2464,-1.4327;-2.1429,1.5029,2.7736;.5709,2.5518,-1.2084;.2656,1.8449,3.0111;-.3561,-.6691,.8152;-2.3737,-4.1503,-.6536;-.1906,-5.2822,-.9441;2.3841,3.6481,-.4252;2.7941,1.9382,-.6352;4.1153,3.8626,1.3542;4.5126,2.1468,1.183;4.8197,3.2592,-.1476;1.3829,-1.1601,-1.9326;4.414,-.9254,1.0865;2.9028,-.1002,-3.5354;5.9344,.1538,-.5316;5.1882,.5669,-2.8592; 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 2984.5998996665 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 5.532e-06 Time for diagonalization 0.410 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.444 sec Total time needed 0.862 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:-4.0376,1.5582,.4265;2.0993,-4.2103,-.3828;1.8975,2.4189,1.1671;2.0404,-1.694,.639;-4.3097,.1807,-.8638;-3.1499,-.8004,-1.0324;-2.1957,1.8512,.6475;-4.7984,1.084,2.0857;-4.8672,3.1302,-.2013;-2.8305,-1.6022,.231;-1.381,2.1522,-.4426;-1.5628,1.7423,1.8899;-1.526,-2.3334,.1038;-.0104,2.3349,-.3229;-.2019,1.9298,2.0385;.5911,2.2348,.9307;-.3377,-1.6822,.4281;-1.4609,-3.6281,-.3949;.8821,-2.3135,.2699;-.2429,-4.2714,-.5625;.9187,-3.6089,-.2293;2.7554,2.7556,.0931;4.1287,3.022,.661;2.8123,-1.1154,-.3198;2.3793,-.8796,-1.6185;4.092,-.736,.071;3.2426,-.275,-2.523;4.9382,-.1328,-.8422;4.5215,.1017,-2.1462;-5.2265,-.3617,-.6068;-4.5179,.6533,-1.8291;-2.2511,-.2564,-1.3321;-3.3595,-1.4999,-1.8477;-4.6887,1.8807,2.8234;-5.8679,.8962,1.9749;-4.3576,.18,2.509;-4.7783,3.9416,.5221;-4.4153,3.4758,-1.1327;-5.9303,2.9745,-.3941;-2.7732,-.931,1.0913;-3.6442,-2.302,.4412;-1.8156,2.2464,-1.4327;-2.1429,1.5029,2.7736;.5709,2.5518,-1.2084;.2656,1.8449,3.0111;-.3561,-.6691,.8152;-2.3737,-4.1503,-.6536;-.1906,-5.2822,-.9441;2.3841,3.6481,-.4252;2.7941,1.9382,-.6352;4.1153,3.8626,1.3542;4.5126,2.1468,1.183;4.8197,3.2592,-.1476;1.3829,-1.1601,-1.9326;4.414,-.9254,1.0865;2.9028,-.1002,-3.5354;5.9344,.1538,-.5316;5.1882,.5669,-2.8592; 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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131.2776 131.4588 131.6542 131.7708 131.8377 131.9761 132.1109 132.2387 132.4724 132.6912 132.8064 132.9556 133.1547 133.5682 133.7112 133.8836 134.2455 134.4755 134.8362 134.9202 135.0732 135.3262 135.5143 135.6438 135.7995 136.0213 136.5064 136.6057 136.6629 136.8744 137.0686 137.5672 137.6057 138.0653 138.1711 138.4124 138.5405 138.5556 138.7023 138.9131 139.1236 139.4515 139.5522 139.8050 140.2313 140.3017 140.5196 140.7036 140.7842 141.1963 141.3198 141.4202 141.8399 141.9820 142.0849 142.7248 143.0923 143.3253 143.3535 143.4863 143.6151 143.9508 144.0897 144.3221 144.3814 144.4988 144.8819 144.9329 144.9905 145.5469 145.7529 146.0742 146.4443 146.7903 147.1593 147.3147 147.4251 147.7540 147.9174 148.2843 148.3323 148.5091 148.6790 148.7078 148.8099 149.0943 149.1772 149.3038 149.6225 149.7404 149.9622 150.2231 150.3991 150.5448 150.7392 150.8315 150.9685 151.2198 151.3396 151.8599 152.1001 152.3492 152.5304 152.8230 153.3113 153.4443 153.9943 154.0865 154.5055 154.7837 155.1702 155.2510 155.4146 155.8187 156.0535 156.1978 156.4598 156.7450 156.7876 156.8763 156.9423 157.1097 157.4800 157.6021 157.9452 158.0528 158.2203 158.6783 158.8254 159.1242 159.3029 159.7173 159.8854 160.2535 161.5088 161.8796 162.1411 163.0319 164.1107 164.1936 164.9170 165.9606 166.9173 169.4572 169.7667 170.9407 171.8074 172.0217 174.4068 176.1294 178.1890 180.1814 181.2287 182.6221 185.7889 187.1365 187.1815 188.2106 188.9843 189.4547 189.7056 190.4971 190.6391 191.6403 192.3384 193.1664 193.3541 196.1306 196.8113 200.0556 201.5957 203.8962 206.5834 207.5992 208.3151 213.0246 230.3605 236.2701 241.6166 248.3334 249.4765 338.3111 619.1423 622.9048 624.8776 629.9654 630.5756 632.4006 633.0583 633.3533 634.6351 634.7158 635.2761 635.9301 636.3504 637.1951 637.3173 638.2797 641.2364 641.5540 642.9721 643.6733 645.9027 647.3939 654.5224 656.2779 658.6963 1215.4407 1216.5034 1564.3886 -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 0.436282 -0.195368 -0.280610 -0.291519 -0.285417 -0.116135 -0.090773 -0.402898 -0.405478 -0.098439 -0.191755 -0.088298 0.014662 -0.182910 -0.206320 0.299823 -0.114018 -0.120935 0.079258 -0.184865 0.272321 0.040072 -0.272986 0.293931 -0.158899 -0.207678 -0.135350 -0.121854 -0.142374 0.079871 0.095441 0.076382 0.089278 0.099713 0.099262 0.095915 0.094763 0.088712 0.091403 0.064334 0.090027 0.112017 0.116326 0.103348 0.110953 0.068875 0.113179 0.120403 0.101334 0.065174 0.097468 0.084993 0.082090 0.122456 0.121778 0.123357 0.126241 0.123437 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 13.5637 9.1954 8.2806 8.2915 6.2854 6.1161 6.0908 6.4029 6.4055 6.0984 6.1918 6.0883 5.9853 6.1829 6.2063 5.7002 6.1140 6.1209 5.9207 6.1849 5.7277 5.9599 6.2730 5.7061 6.1589 6.2077 6.1354 6.1219 6.1424 0.9201 0.9046 0.9236 0.9107 0.9003 0.9007 0.9041 0.9052 0.9113 0.9086 0.9357 0.9100 0.8880 0.8837 0.8967 0.8890 0.9311 0.8868 0.8796 0.8987 0.9348 0.9025 0.9150 0.9179 0.8775 0.8782 0.8766 0.8738 0.8766 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 0.4363 -0.1954 -0.2806 -0.2915 -0.2854 -0.1161 -0.0908 -0.4029 -0.4055 -0.0984 -0.1918 -0.0883 0.0147 -0.1829 -0.2063 0.2998 -0.1140 -0.1209 0.0793 -0.1849 0.2723 0.0401 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0.9952 0.9807 1.0097 1.0078 1.0065 1.0147 1.0181 1.0010 0.9988 1.0015 -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 0.9517 0.9873 0.9571 0.9704 1.0694 1.1142 0.8815 0.9562 0.9867 0.9297 0.9790 0.9837 0.8943 1.0169 0.9899 1.3691 1.2954 0.9772 0.9733 0.9763 0.9771 0.9726 0.9768 0.8787 1.0217 0.9924 1.4521 0.9809 1.4806 0.9912 1.3445 1.3866 1.3029 0.9741 1.3559 0.9976 1.4039 0.9903 1.4188 0.9705 1.3789 1.4484 0.9802 0.9584 0.9871 0.9792 0.9920 0.9956 0.9952 1.3238 1.3629 1.4054 0.9787 1.4364 0.9930 1.4433 0.9825 1.3815 0.9945 0.9879 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 -0.034924397 -1510.085052373946 -19.77160 19.34817 -0.42343 23.61152 -23.17108 0.44045 -1.84744 1.20937 -0.63807 0.88341 2.24546