Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.3193,1.8055,-.523;-1.504,-.2545,.0521;-3.3135,-.3578,1.3941;-3.1129,-1.6922,-.4389;-4.0617,-3.6313,.7909;-5.3213,-4.4382,1.0923;-4.2948,-2.4866,-.1896;-5.8861,-5.1885,-.1077;-2.7036,-.7416,.4269;-.9792,.7748,.8754;.3648,1.0804,.4136;1.4803,1.3602,.0666;-3.6721,-3.212,1.7212;-3.2855,-4.2962,.3975;-6.0869,-3.7751,1.5061;-5.0907,-5.1553,1.8835;-5.0806,-1.8301,.187;-4.6393,-2.8643,-1.1535;-5.1327,-5.838,-.5576;-6.7276,-5.8175,.1828;-6.2465,-4.5151,-.8863;-2.4694,-1.9913,-1.1512;-1.6038,1.6718,.8247;-.9497,.4657,1.9241; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 767.8062755604 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 1.166e-05 Time for diagonalization 0.105 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.157 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.3193,1.8055,-.523;-1.504,-.2545,.0521;-3.3135,-.3578,1.3941;-3.1129,-1.6922,-.4389;-4.0617,-3.6313,.7909;-5.3213,-4.4382,1.0923;-4.2948,-2.4866,-.1896;-5.8861,-5.1885,-.1077;-2.7036,-.7416,.4269;-.9792,.7748,.8754;.3648,1.0804,.4136;1.4803,1.3602,.0666;-3.6721,-3.212,1.7212;-3.2855,-4.2962,.3975;-6.0869,-3.7751,1.5061;-5.0907,-5.1553,1.8835;-5.0806,-1.8301,.187;-4.6393,-2.8643,-1.1535;-5.1327,-5.838,-.5576;-6.7276,-5.8175,.1828;-6.2465,-4.5151,-.8863;-2.4694,-1.9913,-1.1512;-1.6038,1.6718,.8247;-.9497,.4657,1.9241; 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 4 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:3.3193,1.8055,-.523;-1.504,-.2545,.0521;-3.3135,-.3578,1.3941;-3.1129,-1.6922,-.4389;-4.0617,-3.6313,.7909;-5.3213,-4.4382,1.0923;-4.2948,-2.4866,-.1896;-5.8861,-5.1885,-.1077;-2.7036,-.7416,.4269;-.9792,.7748,.8754;.3648,1.0804,.4136;1.4803,1.3602,.0666;-3.6721,-3.212,1.7212;-3.2855,-4.2962,.3975;-6.0869,-3.7751,1.5061;-5.0907,-5.1553,1.8835;-5.0806,-1.8301,.187;-4.6393,-2.8643,-1.1535;-5.1327,-5.838,-.5576;-6.7276,-5.8175,.1828;-6.2465,-4.5151,-.8863;-2.4694,-1.9913,-1.1512;-1.6038,1.6718,.8247;-.9497,.4657,1.9241; -815.06867699 767.80627556 -1582.87495255 -2744.77350041 1161.89854786 -1443.70189087 628.63321387 2.29657272 53.999940441681 53.999940441681 107.999880883363 -65.067067983652 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 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18.8089 19.0340 19.6643 20.0027 20.0567 20.2782 20.6447 20.8679 21.4218 21.5793 22.0351 22.0525 22.2537 22.9440 23.3058 23.4420 23.6889 23.9294 24.2958 24.5336 24.7279 24.8856 25.3590 25.5509 25.6227 25.9615 25.9617 26.0845 26.4467 26.7309 26.9207 27.2123 27.5408 27.7201 28.3193 28.5322 28.8369 29.0868 29.2131 29.5962 29.8819 30.1958 30.3327 30.6221 30.9077 30.9948 31.5488 32.1668 32.3806 32.5953 32.7268 33.0425 33.1878 33.2724 33.5561 33.8120 34.1399 34.2502 34.5387 34.7945 35.0194 35.4078 35.6359 35.8291 36.2793 36.7459 37.0453 37.2783 37.4973 37.7269 38.3150 38.5290 38.8877 39.2016 39.2268 39.4026 39.4879 39.5466 39.9121 40.0639 40.2680 40.4921 40.9132 41.0923 41.3969 41.6497 41.7775 41.8450 41.9710 42.4401 42.5590 42.8881 43.0363 43.3918 43.8992 44.0696 44.2068 44.3766 44.8451 45.3300 45.5924 45.7741 45.9934 46.0800 46.4081 46.5809 46.8797 47.2717 47.9289 48.3553 48.6433 48.9519 50.0597 50.2388 50.9257 51.0998 52.2139 52.3033 52.6301 53.5785 53.6193 55.8947 56.1192 56.3783 57.1593 57.7430 57.8094 58.3807 58.9065 59.1840 59.6165 60.1913 60.3224 60.7797 61.0428 61.9565 62.4282 63.4827 64.2726 64.4888 65.5966 66.9560 67.4128 67.7331 68.1868 68.4715 70.1011 70.3947 70.7304 70.7635 70.9139 71.2537 71.6135 71.9457 72.4205 72.6067 72.7919 73.2724 73.5955 73.8393 74.2168 74.2629 74.8512 75.4651 75.7902 76.1580 76.3394 76.6521 76.8623 77.7887 78.0386 78.4504 78.7410 78.9211 79.4936 79.6378 80.4161 80.7870 80.8576 81.2101 81.4094 81.7322 81.9515 82.5870 82.6696 82.8391 82.9245 83.1604 83.4977 83.5816 83.9408 84.2275 84.2971 84.7546 84.9449 85.1053 85.1467 85.2693 85.4427 85.6816 85.7531 85.8751 86.0280 86.0631 86.5688 86.7429 87.0496 87.1805 87.3192 87.4748 87.8292 88.1206 88.4435 88.6505 88.9443 89.1420 89.7912 89.8960 90.1059 90.3038 90.4506 90.7381 90.8903 91.4889 91.5763 92.1403 92.2819 92.7793 93.1766 93.9707 94.1704 94.2570 94.5357 94.6618 94.9906 95.7173 96.0105 96.3139 96.8436 97.4496 97.5994 97.8504 98.3347 98.6108 98.9209 99.3928 99.4429 99.9373 100.2592 100.6503 100.9158 101.4790 101.9869 102.0811 102.2339 102.5703 102.9341 103.1247 103.5657 103.7105 104.0268 105.2085 105.4790 105.7755 105.9486 106.2525 106.6536 106.8428 107.2952 107.5762 108.0391 108.2084 108.6671 108.8858 109.1107 109.7450 110.1590 110.6427 110.7987 111.2846 111.3013 112.1711 112.5619 112.6932 113.6510 113.7847 113.9387 114.4442 114.6008 114.6852 114.9546 115.3186 115.6288 115.8712 116.9887 117.0273 117.3243 118.2112 118.6809 118.9374 119.1738 119.3895 119.8879 120.1096 120.2540 120.4035 120.5899 121.1446 121.6193 121.8881 122.4949 123.0313 123.6779 123.8664 124.9741 125.7526 126.1220 126.4363 127.3313 127.5671 128.1234 128.2991 128.9371 129.0030 129.5221 130.0112 130.3900 130.9636 131.1879 131.9558 132.5846 132.7481 133.2523 133.7596 134.3427 135.3313 135.4175 136.0599 136.5587 137.0186 137.8440 138.5091 139.0968 139.3510 139.7013 139.9864 140.4612 140.9454 142.5062 142.7305 143.3421 143.5038 143.8070 144.2800 144.6976 145.1039 146.3885 146.8389 147.3277 147.8658 148.4336 148.6735 149.0215 149.1758 149.4050 149.7776 150.6297 151.1598 151.3467 151.9972 152.3807 152.6507 153.3819 153.5088 154.1039 154.2367 154.5651 154.9346 155.2421 156.0836 156.6711 156.8270 157.0464 157.7496 158.3503 158.9333 159.4295 160.5212 161.0909 162.7488 164.8638 168.0188 168.6233 168.8433 173.2625 174.2888 176.5362 177.1178 179.2909 180.2834 182.3285 186.1887 186.4210 188.4963 191.9090 194.1764 196.3775 199.3208 205.9456 206.7877 620.2476 638.5149 639.2731 639.4119 641.9058 644.9876 645.7087 646.2174 901.1994 945.5826 945.6400 959.2447 1172.3833 1197.7370 1208.3906 3255.0584 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.254391 -0.295181 -0.420411 -0.248587 -0.109579 -0.112652 -0.028189 -0.257686 0.462984 -0.041867 -0.341799 0.077015 0.088723 0.054407 0.061911 0.068769 0.092647 0.087713 0.075818 0.088432 0.071981 0.142869 0.113058 0.115234 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7456 8.2952 8.4204 7.2486 6.1096 6.1127 6.0282 6.2577 5.5370 6.0419 6.3418 5.9230 0.9113 0.9456 0.9381 0.9312 0.9074 0.9123 0.9242 0.9116 0.9280 0.8571 0.8869 0.8848 25.0000 8.0000 8.0000 7.0000 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 0.2544 -0.2952 -0.4204 -0.2486 -0.1096 -0.1127 -0.0282 -0.2577 0.4630 -0.0419 -0.3418 0.0770 0.0887 0.0544 0.0619 0.0688 0.0926 0.0877 0.0758 0.0884 0.0720 0.1429 0.1131 0.1152 1.2158 2.0784 2.0952 3.1857 3.8500 3.9064 3.8797 3.9324 4.3364 3.9495 4.2152 3.7154 1.0251 1.0168 1.0091 1.0072 1.0147 1.0041 1.0015 1.0072 1.0012 1.0372 0.9896 0.9942 1.2158 2.0784 2.0952 3.1857 3.8500 3.9064 3.8797 3.9324 4.3364 3.9495 4.2152 3.7154 1.0251 1.0168 1.0091 1.0072 1.0147 1.0041 1.0015 1.0072 1.0012 1.0372 0.9896 0.9942 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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