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 S O N N 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 1 2 3 3 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 5 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-2.1581,.5189,-1.0666;-1.5852,-1.7031,.2724;2.7506,.7883,-.0076;.1294,-.7218,-.8403;1.7074,-1.2245,1.014;2.0266,.2615,1.1342;1.1639,-1.6094,-.3603;2.7901,2.2325,.0094;4.0815,.2376,-.1229;-1.1489,-.82,-.4249;-3.7247,.1589,-.2285;-3.7608,.6195,1.2157;2.5881,-1.8382,1.2226;.975,-1.4795,1.7825;2.5616,.4437,2.0823;1.0855,.8127,1.2095;.7735,-2.6261,-.3363;1.9619,-1.5926,-1.1022;3.3368,2.6469,.8712;1.7769,2.6365,.0342;3.2711,2.6044,-.8965;4.0487,-.8471,-.2262;4.7242,.471,.741;4.5697,.6313,-1.0153;.4417,.1269,-1.2841;-4.4812,.6712,-.8243;-3.9128,-.9105,-.3108;-4.7443,.4251,1.6471;-3.0251,.0851,1.813;-3.5627,1.6874,1.2974; 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 788 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 635 ENuc 859.4700788888 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 7.173e-05 Time for diagonalization 0.140 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.213 sec 16 8 7 7 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 1 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-2.1581,.5189,-1.0666;-1.5852,-1.7031,.2724;2.7506,.7883,-.0076;.1294,-.7218,-.8403;1.7074,-1.2245,1.014;2.0266,.2615,1.1342;1.1639,-1.6094,-.3603;2.7901,2.2325,.0094;4.0815,.2376,-.1229;-1.1489,-.82,-.4249;-3.7247,.1589,-.2285;-3.7608,.6195,1.2157;2.5881,-1.8382,1.2226;.975,-1.4795,1.7825;2.5616,.4437,2.0823;1.0855,.8127,1.2095;.7735,-2.6261,-.3363;1.9619,-1.5926,-1.1022;3.3368,2.6469,.8712;1.7769,2.6365,.0342;3.2711,2.6044,-.8965;4.0487,-.8471,-.2262;4.7242,.471,.741;4.5697,.6313,-1.0153;.4417,.1269,-1.2841;-4.4812,.6712,-.8243;-3.9128,-.9105,-.3108;-4.7443,.4251,1.6471;-3.0251,.0851,1.813;-3.5627,1.6874,1.2974; 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 4 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-2.1581,.5189,-1.0666;-1.5852,-1.7031,.2724;2.7506,.7883,-.0076;.1294,-.7218,-.8403;1.7074,-1.2245,1.014;2.0266,.2615,1.1342;1.1639,-1.6094,-.3603;2.7901,2.2325,.0094;4.0815,.2376,-.1229;-1.1489,-.82,-.4249;-3.7247,.1589,-.2285;-3.7608,.6195,1.2157;2.5881,-1.8382,1.2226;.975,-1.4795,1.7825;2.5616,.4437,2.0823;1.0855,.8127,1.2095;.7735,-2.6261,-.3363;1.9619,-1.5926,-1.1022;3.3368,2.6469,.8712;1.7769,2.6365,.0342;3.2711,2.6044,-.8965;4.0487,-.8471,-.2262;4.7242,.471,.741;4.5697,.6313,-1.0153;.4417,.1269,-1.2841;-4.4812,.6712,-.8243;-3.9128,-.9105,-.3108;-4.7443,.4251,1.6471;-3.0251,.0851,1.813;-3.5627,1.6874,1.2974; -898.69287843 859.47007889 -1758.16295732 -2935.27030029 1177.10734297 -1794.39146860 895.69859017 2.00334296 52.000061246674 52.000061246674 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17.4506 17.7131 18.0242 18.2610 18.3000 18.8855 19.2619 19.4950 19.5959 19.9548 20.0448 20.3915 20.8039 21.1566 21.5199 21.7981 21.8191 22.3015 22.4919 22.9204 23.1887 23.5693 23.9775 24.1323 24.4242 24.7050 25.0385 25.3070 25.6038 25.8537 26.0031 26.1481 26.5511 26.8211 27.4005 27.5178 27.5675 27.9007 28.1619 28.3840 28.4979 29.0141 29.0560 29.1924 29.3982 29.6180 29.8228 29.8673 30.1938 30.4022 30.6485 30.8327 30.9644 31.3678 31.6275 31.8578 32.2489 32.3936 32.5389 32.6612 32.9121 33.1317 33.2511 33.3932 33.6866 33.9031 34.1490 34.5853 34.7302 35.1374 35.3113 35.5256 35.7745 36.0418 36.1828 36.3610 36.5778 36.8842 37.2457 37.9475 38.2492 38.3697 38.5768 38.9534 39.4206 39.8340 39.9025 40.1153 40.4678 40.6188 40.8216 41.2067 41.4111 41.6203 41.7809 41.8142 41.9184 41.9774 42.2631 42.4438 42.6786 42.8885 43.0112 43.1883 43.4070 43.7993 43.9020 44.0930 44.3111 44.4943 44.7294 44.9545 45.2490 45.4449 45.7087 45.7918 46.0108 46.5343 46.6710 46.7765 47.3420 47.4871 47.7644 47.9834 48.0889 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91.8760 92.1911 92.3066 92.5505 92.8751 92.9859 93.1514 93.5192 93.8909 94.0312 94.2550 94.6109 95.1092 95.6308 95.7366 96.0582 96.1409 96.4050 96.5810 97.0033 97.2258 97.3962 97.8187 98.0362 98.3831 98.4554 98.9182 99.3591 99.7031 99.8981 100.0357 100.1982 100.4992 100.7069 100.9635 101.2915 101.3830 101.5629 101.9652 102.0726 102.2012 102.5258 102.6867 103.1516 103.2727 103.4608 104.0403 104.1996 104.6684 105.0571 105.3401 105.5898 105.8424 105.8943 106.3477 106.5833 106.7029 106.9727 107.3624 107.5888 107.8419 108.2872 108.5306 108.8622 109.0294 109.1369 109.7018 110.0271 110.1743 110.4569 110.7369 111.1054 111.2290 111.4823 111.7636 112.0150 112.4850 112.9479 113.0427 113.3157 113.5779 113.7604 113.8115 114.2212 114.6608 114.7440 114.8645 115.2836 115.3845 115.7529 115.8778 116.2062 116.4166 116.6734 117.2684 117.4367 117.7772 118.1650 118.3818 118.5097 118.8256 118.9454 119.0545 119.4219 119.5675 119.7197 120.0234 120.4138 120.5713 121.2587 121.3703 121.6482 122.1293 122.4573 122.5243 122.7252 123.3518 123.3641 123.6300 124.0874 125.1457 125.4573 125.9913 126.9526 127.4504 127.8281 128.1043 128.4315 128.8716 129.4852 129.8244 129.9244 130.2689 130.3920 131.2290 131.8647 132.2355 132.8577 133.5318 134.1652 134.4764 134.5696 134.7468 134.9448 135.5188 135.6815 136.0951 136.5914 137.0547 137.5910 137.9221 138.4474 139.0244 139.2475 139.4318 139.9606 140.4709 140.7478 140.9468 141.8359 141.8935 142.8460 143.4113 143.7475 144.1117 144.3295 144.5073 144.5982 144.7859 145.0393 145.4525 145.6409 146.1368 146.8195 146.8695 147.4530 147.8196 147.8568 148.0610 148.1970 148.4540 148.5963 149.1718 149.2356 149.8559 150.1512 150.6119 150.8718 151.5963 151.7077 151.9220 152.3217 152.5675 152.8600 152.8908 153.6588 154.4728 154.7419 155.0867 155.6451 155.9286 156.1713 156.5552 156.8234 156.8951 157.1215 157.2680 157.6001 157.9887 158.1401 158.5834 158.7382 159.5017 160.0519 160.4492 161.4149 162.0761 162.2615 165.9969 167.0490 167.2289 170.4456 170.8332 172.1625 176.6206 177.5084 179.4250 182.3335 184.9444 187.7373 188.3523 189.3857 189.6754 192.1382 195.5955 198.1056 201.0341 246.4143 257.9716 261.7306 540.4140 633.2853 636.3969 639.9410 641.4340 642.6141 646.1152 646.6946 647.4273 897.3124 900.4285 1198.2670 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 S O N N 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 -0.120028 -0.407769 -0.233455 -0.194649 -0.129807 -0.117605 -0.062027 -0.171719 -0.177157 0.291591 -0.090526 -0.251649 0.075052 0.097113 0.087901 0.094320 0.106505 0.098520 0.075957 0.086875 0.090167 0.081088 0.077267 0.092240 0.141393 0.100653 0.103076 0.082407 0.097066 0.077198 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 S O N N 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 16.1200 8.4078 7.2335 7.1946 6.1298 6.1176 6.0620 6.1717 6.1772 5.7084 6.0905 6.2516 0.9249 0.9029 0.9121 0.9057 0.8935 0.9015 0.9240 0.9131 0.9098 0.9189 0.9227 0.9078 0.8586 0.8993 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