Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O O O 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.5926,.1208,-.6697;3.6026,-1.2198,-.0144;-1.6404,.1416,.663;-1.9255,.8439,-1.7256;-3.0512,-1.2326,-.883;3.2436,1.1334,.1977;1.9605,.3418,.2344;4.1872,.0408,-.3472;2.2812,-1.006,.1507;3.6364,1.5419,1.6208;3.194,2.3514,-.714;.651,.7372,.3889;1.3188,-1.9934,.2383;-.3228,-.2497,.477;-.003,-1.5959,.407;-3.9216,1.1119,-.0015;-4.641,.4638,1.166;4.2715,.1131,-1.4379;5.1894,.0824,.0812;3.7178,.675,2.2776;4.597,2.0616,1.6257;2.8915,2.2128,2.0506;2.8689,2.0852,-1.7198;2.5006,3.1004,-.3289;4.174,2.8272,-.786;.3727,1.7822,.4441;1.5787,-3.0406,.171;-.7871,-2.3373,.4782;-3.491,2.0799,.2552;-4.5926,1.2642,-.8497;-5.0505,-.5053,.8894;-3.9835,.331,2.0224;-5.468,1.1017,1.4755; 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 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 762 ENuc 1424.0586894650 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 7.569e-06 Time for diagonalization 0.299 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.540 sec Total time needed 0.902 sec 16 8 8 8 8 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 1 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.5926,.1208,-.6697;3.6026,-1.2198,-.0144;-1.6404,.1416,.663;-1.9255,.8439,-1.7256;-3.0512,-1.2326,-.883;3.2436,1.1334,.1977;1.9605,.3418,.2344;4.1872,.0408,-.3472;2.2812,-1.006,.1507;3.6364,1.5419,1.6208;3.194,2.3514,-.714;.651,.7372,.3889;1.3188,-1.9934,.2383;-.3228,-.2497,.477;-.003,-1.5959,.407;-3.9216,1.1119,-.0015;-4.641,.4638,1.166;4.2715,.1131,-1.4379;5.1893,.0824,.0812;3.7178,.675,2.2776;4.597,2.0616,1.6257;2.8915,2.2128,2.0506;2.8689,2.0852,-1.7198;2.5006,3.1004,-.3289;4.174,2.8272,-.786;.3727,1.7822,.4441;1.5787,-3.0406,.171;-.7871,-2.3373,.4782;-3.491,2.0799,.2552;-4.5926,1.2642,-.8497;-5.0505,-.5053,.8894;-3.9835,.331,2.0224;-5.468,1.1017,1.4755; 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 4 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.5926,.1208,-.6697;3.6026,-1.2198,-.0144;-1.6404,.1416,.663;-1.9255,.8439,-1.7256;-3.0512,-1.2326,-.883;3.2436,1.1334,.1977;1.9605,.3418,.2344;4.1872,.0408,-.3472;2.2812,-1.006,.1507;3.6364,1.5419,1.6208;3.194,2.3514,-.714;.651,.7372,.3889;1.3188,-1.9934,.2383;-.3228,-.2497,.477;-.003,-1.5959,.407;-3.9216,1.1119,-.0015;-4.641,.4638,1.166;4.2715,.1131,-1.4379;5.1894,.0824,.0812;3.7178,.675,2.2776;4.597,2.0616,1.6257;2.8915,2.2128,2.0506;2.8689,2.0852,-1.7198;2.5006,3.1004,-.3289;4.174,2.8272,-.786;.3727,1.7822,.4441;1.5787,-3.0406,.171;-.7871,-2.3373,.4782;-3.491,2.0799,.2552;-4.5926,1.2642,-.8497;-5.0505,-.5053,.8894;-3.9835,.331,2.0224;-5.468,1.1017,1.4755; -1166.08310024 1424.05868946 -2590.14178971 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86.6751 87.0283 87.2227 87.5973 87.7275 87.8446 88.1114 88.2734 88.5007 88.6142 88.7318 88.8064 88.9804 89.2028 89.4584 90.0427 90.1281 90.3332 90.4447 90.8991 91.0741 91.5102 91.5419 91.7564 92.0349 92.1543 92.5256 92.6662 92.9134 93.0141 93.3688 93.4822 93.6208 93.8425 94.0405 94.1144 94.2244 94.5568 94.6726 94.8862 95.3531 95.6490 95.7620 95.9963 96.3908 96.5640 97.1483 97.2509 97.3195 97.5257 97.6859 98.0283 98.1525 98.4503 98.5979 98.8321 99.1066 99.3180 99.7667 99.9791 100.1798 100.4398 100.5008 100.6005 100.9667 101.2637 101.7060 101.9444 102.0173 102.1963 102.4749 102.7083 103.3103 103.4535 103.6628 103.7379 104.0498 104.0811 104.4510 104.6109 105.3230 105.6379 105.7871 105.9443 106.1549 106.3357 106.3943 106.7657 107.1240 107.3421 107.4339 107.9143 108.2385 108.2590 108.6757 108.8770 109.3298 109.7642 109.8392 109.9729 110.7132 110.8106 111.0343 111.1853 111.4512 111.6942 111.9165 112.0954 112.4602 112.8399 112.9971 113.3826 113.4690 113.4949 113.7289 113.8019 114.0796 114.3443 114.6592 114.8361 115.1350 115.2479 115.8070 115.8246 116.0814 116.2066 116.4299 116.5228 116.9725 117.0674 117.3007 117.5266 117.7576 117.9143 118.2621 118.4980 118.5342 118.6946 118.8856 119.4668 119.5606 120.1122 120.2903 120.4914 120.9066 121.0010 121.3471 121.3729 121.7448 121.9202 122.0642 122.5588 122.8829 123.4245 123.8100 124.2148 124.7441 125.2598 126.1399 126.4261 126.5755 126.9637 127.0903 127.3247 128.2289 128.7391 129.0501 129.1703 129.2769 129.6154 130.0240 130.6409 130.7297 130.8125 131.2807 131.7088 131.9627 132.4842 132.5255 132.9765 133.1879 133.6557 133.7660 133.8686 134.0994 134.4392 134.9521 135.0021 135.0460 135.8625 136.3820 136.8230 137.3594 137.6050 138.7643 139.2604 139.6538 140.6568 141.1013 141.4270 141.7922 142.0915 142.4906 142.5624 142.6995 142.8188 143.0174 143.0893 143.4588 143.9375 144.0064 144.1301 144.7514 144.9105 145.1801 145.4281 145.8605 145.9177 146.4366 146.5495 146.8709 147.0222 147.2527 147.3528 147.6741 147.7087 147.9557 148.1319 148.2745 148.8563 149.2213 149.3235 149.9911 150.2784 150.4226 150.6435 151.2355 151.4906 151.6773 151.9790 152.0186 152.5843 153.1773 153.7068 153.7732 154.0202 154.3129 154.7118 154.7427 155.1600 155.7825 156.1710 156.4227 156.6194 157.1477 157.5467 157.6558 157.7644 158.0884 158.5783 159.2927 159.5226 160.9440 161.6804 163.9721 164.6982 164.8544 166.3780 168.8005 170.8127 173.8298 174.6402 175.4438 176.5570 177.7279 179.0427 179.1785 181.2245 183.7693 184.6043 186.1385 186.6077 186.9054 187.5471 188.6485 189.7798 190.2830 190.4513 191.2692 191.9640 193.5159 195.3575 196.6880 200.1823 200.8000 206.6992 206.9820 212.6416 216.9455 258.7626 263.6551 275.5528 615.0393 620.0674 626.9028 630.0501 632.9770 635.6595 636.0193 638.6240 640.9342 645.6704 647.1496 650.4124 656.1599 1190.7268 1197.7167 1207.1822 1209.9273 -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 S O O O O 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 0.847348 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