Orca 4.2.1 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 S O N 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 1 2 3 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.1929,.4894,1.13;-1.5427,.4245,-2.5802;-1.9512,-.1822,-.4055;1.9496,-2.0588,.4267;.7347,-1.5158,-.3148;3.2806,-1.4963,-.0678;-.5638,-2.1672,.1388;3.3925,.0265,-.05;-1.7996,-1.613,-.5607;3.1737,.6613,1.3183;3.3897,2.1679,1.3024;-1.764,.7329,-1.4295;-1.8789,2.0739,-.8545;-2.0962,2.0717,.4665;1.9763,-3.1489,.331;1.8347,-1.8609,1.4973;.8581,-1.6569,-1.3935;.6671,-.4354,-.1605;3.4561,-1.8475,-1.0892;4.087,-1.9212,.538;-.67,-2.061,1.224;-.53,-3.2439,-.0523;2.6885,.4614,-.7666;4.3867,.3037,-.4141;-2.7019,-2.1143,-.2008;-1.7415,-1.7872,-1.6353;2.1601,.4506,1.6716;3.8485,.2001,2.0464;3.2274,2.608,2.2866;4.4052,2.4198,.9922;2.7053,2.6561,.6064;-1.7842,2.9589,-1.4637;-2.2154,2.9247,1.1171; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1037.3546274990 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.172e-05 Time for diagonalization 0.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.156 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.1929,.4895,1.13;-1.5427,.4245,-2.5802;-1.9512,-.1822,-.4055;1.9496,-2.0588,.4267;.7347,-1.5158,-.3148;3.2806,-1.4963,-.0678;-.5638,-2.1672,.1388;3.3925,.0265,-.05;-1.7996,-1.613,-.5607;3.1737,.6613,1.3183;3.3897,2.1679,1.3024;-1.764,.7329,-1.4295;-1.8789,2.0739,-.8545;-2.0962,2.0717,.4665;1.9763,-3.1489,.331;1.8347,-1.8609,1.4973;.8581,-1.6569,-1.3935;.6671,-.4354,-.1605;3.4561,-1.8475,-1.0892;4.087,-1.9212,.538;-.67,-2.061,1.224;-.53,-3.2439,-.0523;2.6885,.4614,-.7666;4.3867,.3037,-.4141;-2.7019,-2.1143,-.2008;-1.7415,-1.7872,-1.6353;2.1601,.4506,1.6716;3.8485,.2001,2.0464;3.2274,2.608,2.2866;4.4052,2.4198,.9922;2.7053,2.6561,.6064;-1.7842,2.9589,-1.4637;-2.2154,2.9247,1.1171; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.1929,.4894,1.13;-1.5427,.4245,-2.5802;-1.9512,-.1822,-.4055;1.9496,-2.0588,.4267;.7347,-1.5158,-.3148;3.2806,-1.4963,-.0678;-.5638,-2.1672,.1388;3.3925,.0265,-.05;-1.7996,-1.613,-.5607;3.1737,.6613,1.3183;3.3897,2.1679,1.3024;-1.764,.7329,-1.4295;-1.8789,2.0739,-.8545;-2.0962,2.0717,.4665;1.9763,-3.1489,.331;1.8347,-1.8609,1.4973;.8581,-1.6569,-1.3935;.6671,-.4354,-.1605;3.4561,-1.8475,-1.0892;4.087,-1.9212,.538;-.67,-2.061,1.224;-.53,-3.2439,-.0523;2.6885,.4614,-.7666;4.3867,.3037,-.4141;-2.7019,-2.1143,-.2008;-1.7415,-1.7872,-1.6353;2.1601,.4506,1.6716;3.8485,.2001,2.0464;3.2274,2.608,2.2866;4.4052,2.4198,.9922;2.7053,2.6561,.6064;-1.7842,2.9589,-1.4637;-2.2154,2.9247,1.1171; -958.84524270 1037.35462750 -1996.19987020 -3368.99076044 1372.79089025 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82.9961 83.1852 83.4523 83.8183 84.4022 84.7131 84.8156 85.0409 85.3374 85.4794 85.5048 85.7160 86.2908 86.3764 86.4511 86.6649 86.9504 87.0641 87.2972 87.4405 87.5974 87.7753 87.9374 88.0265 88.3086 88.4932 88.6103 88.9863 89.1543 89.3577 89.5610 89.7860 89.8464 89.8533 90.1217 90.2324 90.4124 90.6787 90.7745 90.9648 91.1278 91.2937 91.5724 91.6655 91.7831 92.0305 92.1439 92.3710 92.6766 92.8950 92.9585 93.2884 93.3148 93.5351 93.9229 94.2292 94.5194 94.8570 94.8853 95.2537 95.6477 95.8469 96.1245 96.6481 97.0084 97.2594 97.4307 97.5534 97.9294 97.9942 98.7816 98.9327 99.2899 99.7676 99.9465 100.1895 100.4136 100.7983 100.8542 101.2327 101.2827 101.6769 101.9696 102.0270 102.3783 102.7472 103.1544 103.3938 103.4971 103.7998 103.9240 104.0315 104.4039 104.7365 104.9064 104.9463 105.5025 105.6987 105.8706 106.5317 106.8228 106.9956 107.2770 107.3787 107.7782 107.8531 107.9766 108.3225 108.4309 108.5965 108.9604 109.3342 109.4937 109.5558 109.7077 110.0941 110.3567 110.4096 110.8869 110.9539 111.4125 111.6704 111.7903 112.0849 112.1506 112.3601 112.5924 112.6705 112.8803 113.1596 113.3205 113.6599 113.8531 114.0758 114.1791 114.4736 114.6066 114.6527 114.9042 115.1512 115.2852 115.6531 115.9785 116.0705 116.4620 116.4952 116.7686 117.0944 117.3570 117.7246 118.0600 118.3709 118.5512 118.7679 118.9214 119.2096 119.3157 119.5356 120.0974 120.2597 120.3880 120.7511 120.9761 121.1844 121.3179 121.3614 121.6963 122.1836 122.2201 122.4532 122.6033 122.9936 123.3996 123.6509 123.8079 124.1994 124.6077 125.3360 125.4982 125.8854 126.3029 127.1216 127.4457 127.7777 127.9039 128.4820 128.7777 129.0665 129.3612 129.7675 130.1649 130.2304 130.6070 130.8945 130.9779 131.1404 131.7345 131.9360 132.5303 132.6234 132.9959 133.6283 134.3521 134.3945 135.0227 135.5958 135.6664 135.8497 136.2573 136.3264 136.3660 136.6492 136.9865 137.3632 137.5837 137.9017 138.2296 138.4163 138.8100 139.2387 139.6116 139.7680 140.1103 140.5465 140.7093 140.9723 141.2300 141.6669 142.2989 142.4184 143.0489 143.4645 144.4415 144.8685 145.0371 145.5265 146.1643 146.3427 146.4912 147.2603 147.6458 148.1294 148.5017 148.7599 149.1463 149.2904 149.5271 149.5796 149.8921 150.6142 151.4948 151.8038 151.8792 152.2968 152.5497 152.9363 153.3192 153.5163 153.7245 153.9726 154.0642 154.3694 154.5435 154.7658 155.0903 155.5275 155.7599 155.9918 156.6491 156.8033 157.1092 157.4931 157.7551 158.0728 158.4403 158.8187 159.2948 159.7699 159.8474 160.2440 160.4153 161.0925 161.6324 161.9058 162.4162 164.7982 167.9465 172.1869 177.4793 178.5027 183.0401 186.6767 187.3694 189.2477 189.7219 190.1809 193.4157 196.6571 198.4107 207.0646 245.0485 260.1576 260.4653 552.2917 617.6095 635.9731 637.0219 638.7536 639.6072 641.2382 642.4957 642.8207 643.3934 644.0621 646.1294 895.6090 1200.1383 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 N 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 0.097012 -0.404960 -0.090896 -0.120530 -0.097486 -0.161129 -0.139819 -0.125052 -0.107868 -0.089001 -0.257707 0.261246 -0.238341 -0.058225 0.072630 0.064743 0.086685 0.043995 0.073994 0.072647 0.068763 0.074600 0.069264 0.072441 0.117275 0.110494 0.046000 0.061300 0.082845 0.073338 0.074595 0.135431 0.131715 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 N 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 15.9030 8.4050 7.0909 6.1205 6.0975 6.1611 6.1398 6.1251 6.1079 6.0890 6.2577 5.7388 6.2383 6.0582 0.9274 0.9353 0.9133 0.9560 0.9260 0.9274 0.9312 0.9254 0.9307 0.9276 0.8827 0.8895 0.9540 0.9387 0.9172 0.9267 0.9254 0.8646 0.8683 16.0000 8.0000 7.0000 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 0.0970 -0.4050 -0.0909 -0.1205 -0.0975 -0.1611 -0.1398 -0.1251 -0.1079 -0.0890 -0.2577 0.2612 -0.2383 -0.0582 0.0726 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0.9451 0.9979 0.9984 1.0006 0.9976 0.9941 1.0986 1.7530 0.9733 0.9489 0 2 0 12 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.013934011 -958.859176707330 25.16869 -25.24032 -0.07163 -4.90314 4.94864 0.04550 4.83176 -3.48751 1.34425 1.34693 3.42361