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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 S O O 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 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.5023,-2.0883,1.0069;2.4601,1.1363,.5801;2.6255,2.2761,-1.3345;.6209,-2.4561,2.5294;-1.5559,2.8838,-.1619;4.588,-.7224,-.6137;3.2406,-1.3446,-.7729;3.4812,.0804,-1.267;5.1185,-.3669,.7536;5.6726,-1.1945,-1.5548;2.3481,-1.6428,.3653;2.8203,1.277,-.6928;1.046,-1.8895,.231;.2387,-1.8485,-1.026;.2238,-2.1916,1.4288;-1.1723,-1.4027,-.6431;1.7765,2.2327,1.1981;.3351,2.2958,.8333;-.7576,1.6236,1.4691;-.2211,3.0384,-.1532;-1.8827,2.0217,.8286;-3.3246,1.7013,1.0129;-3.8715,.7038,.0165;-4.3609,-.5226,.4511;-3.8959,.986,-1.3472;-4.8558,-1.4538,-.4515;-4.3879,.0576,-2.2515;-4.8679,-1.1672,-1.8074;3.1458,-2.0528,-1.5921;3.5743,.1846,-2.3417;5.6395,-1.2266,1.1787;5.8402,.448,.6776;4.3532,-.062,1.4609;5.2769,-1.4574,-2.5366;6.4295,-.4219,-1.699;6.1699,-2.0786,-1.1521;2.7734,-1.6845,1.362;.2018,-2.8451,-1.4771;.6628,-1.1697,-1.7676;-1.9329,-1.7565,-1.3357;-1.2377,-.3176,-.587;1.8873,2.0533,2.2666;2.2793,3.1704,.958;-.7073,.9351,2.2978;.2036,3.6952,-.8942;-3.4512,1.3087,2.0225;-3.9088,2.6256,.9672;-4.3485,-.7586,1.5079;-3.5269,1.9374,-1.7089;-5.2275,-2.404,-.0914;-4.4,.2929,-3.3078;-5.2535,-1.8901,-2.5143; 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 1638 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1215 ENuc 2873.9782736213 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 6.627e-06 Time for diagonalization 0.291 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.246 sec Total time needed 0.542 sec 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.5023,-2.0883,1.0069;2.4601,1.1363,.5801;2.6255,2.2761,-1.3345;.6209,-2.4561,2.5294;-1.5559,2.8838,-.1619;4.588,-.7224,-.6137;3.2406,-1.3446,-.7729;3.4812,.0804,-1.267;5.1185,-.3669,.7536;5.6726,-1.1944,-1.5548;2.3481,-1.6428,.3653;2.8203,1.277,-.6928;1.046,-1.8895,.231;.2387,-1.8485,-1.026;.2238,-2.1916,1.4288;-1.1723,-1.4027,-.6431;1.7765,2.2327,1.1981;.3351,2.2958,.8333;-.7576,1.6236,1.4691;-.2211,3.0384,-.1532;-1.8827,2.0217,.8286;-3.3246,1.7013,1.0129;-3.8715,.7038,.0165;-4.3609,-.5226,.4511;-3.8959,.986,-1.3472;-4.8558,-1.4538,-.4515;-4.3879,.0576,-2.2515;-4.8679,-1.1672,-1.8074;3.1458,-2.0528,-1.5921;3.5743,.1846,-2.3417;5.6395,-1.2266,1.1787;5.8402,.448,.6776;4.3532,-.062,1.4609;5.2769,-1.4574,-2.5366;6.4295,-.4219,-1.699;6.1699,-2.0786,-1.1521;2.7734,-1.6845,1.362;.2018,-2.8451,-1.4771;.6628,-1.1697,-1.7676;-1.9329,-1.7565,-1.3357;-1.2377,-.3176,-.587;1.8873,2.0533,2.2666;2.2793,3.1704,.958;-.7073,.9351,2.2978;.2036,3.6952,-.8942;-3.4512,1.3087,2.0225;-3.9088,2.6256,.9672;-4.3485,-.7586,1.5079;-3.5269,1.9374,-1.7089;-5.2275,-2.404,-.0914;-4.4,.2929,-3.3078;-5.2535,-1.8901,-2.5143; 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 4 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.5023,-2.0883,1.0069;2.4601,1.1363,.5801;2.6255,2.2761,-1.3345;.6209,-2.4561,2.5294;-1.5559,2.8838,-.1619;4.588,-.7224,-.6137;3.2406,-1.3446,-.7729;3.4812,.0804,-1.267;5.1185,-.3669,.7536;5.6726,-1.1945,-1.5548;2.3481,-1.6428,.3653;2.8203,1.277,-.6928;1.046,-1.8895,.231;.2387,-1.8485,-1.026;.2238,-2.1916,1.4288;-1.1723,-1.4027,-.6431;1.7765,2.2327,1.1981;.3351,2.2958,.8333;-.7576,1.6236,1.4691;-.2211,3.0384,-.1532;-1.8827,2.0217,.8286;-3.3246,1.7013,1.0129;-3.8715,.7038,.0165;-4.3609,-.5226,.4511;-3.8959,.986,-1.3472;-4.8558,-1.4538,-.4515;-4.3879,.0576,-2.2515;-4.8679,-1.1672,-1.8074;3.1458,-2.0528,-1.5921;3.5743,.1846,-2.3417;5.6395,-1.2266,1.1787;5.8402,.448,.6776;4.3532,-.062,1.4609;5.2769,-1.4574,-2.5366;6.4295,-.4219,-1.699;6.1699,-2.0786,-1.1521;2.7734,-1.6845,1.362;.2018,-2.8451,-1.4771;.6628,-1.1697,-1.7676;-1.9329,-1.7565,-1.3357;-1.2377,-.3176,-.587;1.8873,2.0533,2.2666;2.2793,3.1704,.958;-.7073,.9351,2.2978;.2036,3.6952,-.8942;-3.4512,1.3087,2.0225;-3.9088,2.6256,.9672;-4.3485,-.7586,1.5079;-3.5269,1.9374,-1.7089;-5.2275,-2.404,-.0914;-4.4,.2929,-3.3078;-5.2535,-1.8901,-2.5143; 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8.4834 8.5327 8.6304 8.6502 8.7927 8.8555 8.9223 9.1323 9.2085 9.2787 9.4858 9.5625 9.5878 9.7769 9.8333 9.8919 10.0770 10.1682 10.4073 10.4197 10.5153 10.5612 10.6996 10.7425 10.8395 10.9140 11.0863 11.2998 11.3454 11.4152 11.4876 11.5820 11.6925 11.8410 11.8472 11.9687 12.0105 12.1611 12.2390 12.3001 12.3744 12.5441 12.5839 12.7240 12.7607 12.8959 12.9523 13.0274 13.1258 13.2155 13.2965 13.4009 13.4353 13.5917 13.6296 13.6568 13.7182 13.8235 13.9425 14.0204 14.0702 14.2047 14.2262 14.3059 14.3562 14.4215 14.5170 14.6331 14.7197 14.8280 14.8874 14.9577 15.0731 15.1870 15.3585 15.5080 15.5610 15.6252 15.6494 15.7468 15.8468 15.8641 16.0596 16.2245 16.3112 16.4094 16.4629 16.5323 16.5646 16.7813 16.8021 16.8633 17.0018 17.1523 17.3299 17.4540 17.5089 17.6150 17.6840 17.8137 17.9879 18.0743 18.2428 18.2837 18.4228 18.5079 18.6202 18.8449 18.9844 19.1223 19.1969 19.3029 19.3971 19.5995 19.8223 19.9139 20.0756 20.1794 20.2835 20.4379 20.6224 20.7796 20.8734 20.9125 21.0867 21.1913 21.2670 21.3448 21.4343 21.6261 21.7114 22.0626 22.1037 22.3713 22.5216 22.6906 22.7265 22.7966 22.9081 23.0110 23.2400 23.2740 23.4808 23.6158 23.7188 23.7941 23.8921 24.0032 24.1264 24.3069 24.4878 24.6191 24.8372 24.9388 25.1531 25.2368 25.2848 25.6349 25.6996 25.7194 25.8448 25.9491 26.0721 26.2818 26.6152 26.8145 26.9157 26.9767 27.1817 27.3048 27.3833 27.5229 27.5906 27.6948 27.7333 27.8825 27.9470 28.0540 28.1909 28.3598 28.5110 28.5547 28.6568 28.8557 28.9154 29.1205 29.2200 29.3515 29.4095 29.4645 29.7431 29.8955 29.9365 30.1053 30.2032 30.2533 30.4023 30.4898 30.6768 30.8362 30.8868 31.0749 31.1173 31.3501 31.4144 31.6174 31.7676 31.8161 31.9339 32.0651 32.1766 32.2772 32.4679 32.5677 32.7959 32.8833 33.0065 33.2013 33.3172 33.4230 33.4693 33.6635 33.7651 33.9625 34.0134 34.1075 34.2327 34.4336 34.4763 34.6290 34.8417 34.9337 35.1354 35.2692 35.2914 35.5197 35.5563 35.7674 35.8105 35.8928 35.9142 36.1208 36.2928 36.4484 36.5031 36.6107 36.7522 37.0101 37.1332 37.3590 37.4215 37.5671 37.7296 37.8881 37.9426 38.1104 38.2790 38.3342 38.4440 38.5222 38.5932 38.7407 38.8981 39.1299 39.1997 39.3114 39.3841 39.6339 39.6709 39.7475 39.9629 40.1369 40.3338 40.3699 40.3981 40.4577 40.7725 40.8605 40.9588 40.9983 41.1719 41.2848 41.3643 41.5574 41.6502 41.8570 41.9030 42.0024 42.0683 42.1187 42.4657 42.6738 42.7953 42.8791 42.9693 43.1644 43.2812 43.3208 43.6036 43.6846 43.7132 43.8494 43.9598 44.0314 44.1976 44.3472 44.3915 44.4666 44.5683 44.7154 44.8312 44.9733 45.1315 45.1628 45.2008 45.4273 45.4544 45.6420 45.8059 45.8667 46.1115 46.1426 46.2327 46.3945 46.6014 46.8058 47.0555 47.1041 47.2697 47.3040 47.4364 47.5608 47.6454 47.6962 47.9306 48.1115 48.2890 48.4101 48.4997 48.8114 48.9737 49.1333 49.1857 49.5765 49.6490 49.7918 49.9727 50.1841 50.1901 50.4008 50.5178 50.9140 51.2639 51.4647 51.5661 51.7591 51.7952 52.0746 52.2686 52.3202 52.6576 52.7043 52.7731 53.0751 53.1897 53.2932 53.4342 53.8172 53.8500 54.1970 54.5637 54.6161 55.0830 55.2068 55.3044 55.5755 55.7289 55.8247 55.9465 56.1382 56.2854 56.4346 56.6335 56.7997 56.9773 57.2337 57.4615 57.6797 57.8099 57.9902 58.1975 58.2204 58.5992 58.8058 59.0117 59.2469 59.2954 59.5548 59.6513 59.8211 60.1069 60.3669 60.6339 60.8255 60.9098 61.2335 61.4688 61.5021 61.8379 62.0496 62.2459 62.4443 62.8734 63.0750 63.2223 63.4987 63.6885 63.8737 64.0297 64.2718 64.3037 64.6209 64.7288 64.9524 65.2683 65.3759 65.6337 65.7744 65.9470 66.3537 66.6715 66.8731 67.0938 67.2378 67.4090 67.5258 67.6731 67.7909 68.0622 68.6362 68.9624 69.3453 69.5423 69.6661 70.1872 70.4527 70.6670 70.8067 70.9451 71.0651 71.4055 71.5543 71.7663 71.8547 72.1034 72.2728 72.5260 72.8106 72.9614 73.1417 73.3624 73.6634 73.8078 73.9789 74.2284 74.3941 74.6186 74.7783 74.8513 75.0717 75.2192 75.4470 75.4974 75.6278 75.8521 75.9395 75.9642 76.1010 76.3926 76.6397 76.8021 77.0687 77.2417 77.3101 77.4710 77.6072 77.6359 77.7536 77.9807 78.1366 78.4461 78.5726 78.7468 78.8409 78.9629 79.0575 79.1282 79.2014 79.4073 79.5624 79.5941 79.7205 79.9057 80.3209 80.4074 80.6423 80.7566 80.8631 80.9435 80.9899 81.2952 81.4006 81.4845 81.7744 81.8275 81.9439 82.0843 82.1988 82.4199 82.5372 82.7055 82.7993 82.9383 83.0517 83.1389 83.3626 83.4611 83.6565 83.7177 83.8736 84.0974 84.2054 84.3299 84.4189 84.5838 84.6530 84.8406 84.9183 85.0320 85.1519 85.2836 85.4385 85.6443 85.6761 85.7837 85.9009 85.9967 86.2246 86.2498 86.3947 86.4656 86.6039 86.6312 86.8735 86.9409 87.0609 87.1738 87.1997 87.2783 87.4582 87.4924 87.7239 87.7971 87.9377 88.0729 88.1884 88.3230 88.5637 88.6323 88.7356 88.8559 88.9322 89.1664 89.2521 89.2782 89.4182 89.5198 89.6594 89.7264 89.8536 89.9940 90.1139 90.2714 90.3015 90.4277 90.5598 90.7428 90.8357 90.9842 91.0838 91.2405 91.4487 91.5742 91.6541 91.7184 91.9659 92.0878 92.1725 92.2395 92.4317 92.6278 92.7115 92.7896 92.8537 92.9842 93.1484 93.2521 93.3717 93.4301 93.4861 93.5884 93.7162 93.9006 93.9742 94.0216 94.2040 94.3202 94.4117 94.4559 94.5511 94.7413 94.7668 94.8381 95.0015 95.2094 95.3476 95.4440 95.5490 95.6677 95.7883 95.9108 96.0026 96.1829 96.2446 96.3165 96.4536 96.5255 96.5984 96.8962 97.1592 97.2306 97.3591 97.5024 97.6327 97.9026 97.9042 98.0953 98.2571 98.4968 98.6825 98.8686 98.9342 98.9681 99.0519 99.1594 99.2328 99.3997 99.6039 99.7589 99.8602 99.9435 100.0468 100.1986 100.3595 100.5094 100.6152 100.7047 101.0085 101.0505 101.2246 101.3908 101.6549 101.7352 101.9777 102.1533 102.1767 102.2605 102.5455 102.7759 102.8903 102.9234 103.0370 103.4808 103.5980 103.7725 103.8862 104.0254 104.0506 104.2253 104.4020 104.6193 104.6819 104.7365 104.9398 105.0696 105.1281 105.2563 105.5114 105.5946 105.6668 105.8795 106.0085 106.0154 106.2852 106.4129 106.5418 106.6212 106.8338 107.0886 107.2186 107.3915 107.4894 107.5642 107.8923 107.9559 108.0586 108.3874 108.4688 108.7246 108.7915 108.9236 109.1252 109.3532 109.3909 109.6120 109.8263 109.9249 110.0460 110.1754 110.3359 110.4464 110.5509 110.7223 110.9444 110.9956 111.0549 111.2186 111.3842 111.5176 111.5926 111.8574 111.9633 112.1896 112.3122 112.3443 112.4995 112.5373 112.7982 113.0012 113.0888 113.1989 113.3422 113.4408 113.8831 113.9496 114.0755 114.2217 114.3725 114.5525 114.6208 114.7509 114.9613 115.3476 115.4204 115.5614 115.6894 115.9006 116.0686 116.1541 116.2700 116.3853 116.5344 116.6074 116.7870 116.8974 117.1865 117.2655 117.3532 117.4747 117.6181 117.7524 117.9069 118.0027 118.0499 118.1857 118.2648 118.4606 118.5855 118.6457 118.8447 118.9696 119.0345 119.1208 119.4712 119.5844 119.8914 119.9850 120.2442 120.3419 120.5479 120.6143 120.7160 120.9746 121.0325 121.0825 121.1731 121.4751 121.7156 121.8530 122.0489 122.1837 122.5303 122.7349 122.9958 123.3502 123.4433 123.5561 123.8169 123.9009 124.0083 124.1949 124.2853 124.4339 125.1202 125.8270 125.9104 126.0418 126.0861 126.4827 126.5773 126.7005 126.8688 127.2016 127.4527 127.7095 127.8648 128.0636 128.4462 128.6555 128.9144 129.1121 129.2536 129.4533 129.6266 129.7125 129.7594 129.9149 130.1294 130.6989 130.8170 131.0645 131.3554 131.5466 131.8111 131.9655 132.1581 132.3979 132.6629 132.9085 132.9463 133.1429 133.3420 133.6345 133.7718 133.9717 134.0319 134.2812 134.3729 134.5732 134.7932 134.9138 135.2208 135.4059 135.5633 135.8416 136.2347 136.2928 136.6312 137.0660 137.1850 137.3395 137.7435 137.7934 138.3240 138.5965 138.7572 139.0134 139.1408 139.6196 139.9755 140.1129 140.2828 140.5255 140.8006 141.2193 141.6342 141.7067 141.7414 142.1700 142.3794 142.7345 142.9639 143.2210 143.4372 143.5484 143.9200 144.2266 144.2484 144.3079 144.4367 144.5618 144.7037 144.8921 144.9452 145.2434 145.3952 145.6604 145.7187 145.8210 146.5344 146.6768 146.9256 147.2808 147.5344 148.0311 148.4697 148.5198 148.7759 148.8175 148.9841 149.2482 149.5071 149.7830 149.9070 150.2702 150.3275 150.4272 150.9650 151.0373 151.1500 151.4127 151.5451 151.8818 152.1837 152.4207 152.6191 152.8187 153.0477 153.1212 153.2621 153.6342 153.9195 154.1097 154.5785 154.7655 155.1221 155.3677 155.6556 156.1800 156.6038 156.9616 157.1629 157.2815 157.6940 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