Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2127,-.8055,.3229;.4322,.4093,-.0872;1.6047,-.6937,-.0033;.3653,1.2,-1.3306;.6046,1.3378,1.2735;-2.5227,.4049,-.0271;1.8405,-1.532,-1.1294;1.1754,2.1645,1.1892;.6655,.8911,2.1738;-3.4724,-.1021,.1271;-2.4595,.7494,-1.0553;-2.4566,1.2516,.6516;1.0039,-2.2129,-1.3012;2.7308,-2.1169,-.9107;2.0086,-.9464,-2.0338; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 518.4094529383 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 4.977e-04 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.051 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2127,-.8055,.3229;.4322,.4093,-.0872;1.6047,-.6937,-.0033;.3653,1.2,-1.3306;.6046,1.3378,1.2735;-2.5227,.4049,-.0271;1.8405,-1.532,-1.1294;1.1754,2.1645,1.1892;.6655,.8911,2.1738;-3.4724,-.1021,.1271;-2.4595,.7494,-1.0553;-2.4566,1.2516,.6516;1.0039,-2.2129,-1.3012;2.7308,-2.1169,-.9107;2.0086,-.9464,-2.0338; 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 4 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2127,-.8055,.3229;.4322,.4093,-.0872;1.6047,-.6937,-.0033;.3653,1.2,-1.3306;.6046,1.3378,1.2735;-2.5227,.4049,-.0271;1.8405,-1.532,-1.1294;1.1754,2.1645,1.1892;.6655,.8911,2.1738;-3.4724,-.1021,.1271;-2.4595,.7494,-1.0553;-2.4566,1.2516,.6516;1.0039,-2.2129,-1.3012;2.7308,-2.1169,-.9107;2.0086,-.9464,-2.0338; -1025.93411833 518.40945294 -1544.34357127 -2444.28845920 899.94488793 -2049.19620528 1023.26208695 2.00261129 36.999979483920 36.999979483920 73.999958967839 -62.575758342988 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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15.3259 15.5579 15.9142 16.0498 16.8494 17.5852 18.1632 18.6467 18.7457 19.2832 19.6892 20.3040 20.8871 21.2685 21.4806 22.1221 22.4959 22.9160 23.7612 23.9641 24.7748 25.4744 25.9364 26.2114 26.7957 27.1455 27.4717 27.6605 28.0107 28.3232 28.6206 28.9759 29.3353 29.9498 30.6379 30.7476 31.4247 31.7667 31.8443 32.8341 33.4768 33.7718 34.3156 35.3792 35.7129 36.2482 36.9221 37.2611 38.0194 38.3694 38.8789 39.5253 39.7290 39.8933 40.2286 40.5182 40.6515 41.1625 41.5650 41.6701 42.1346 42.3546 43.1525 43.3992 43.7766 44.0475 44.5921 44.8622 45.6224 45.7386 46.2677 46.7995 46.9852 47.5790 48.1306 48.1819 48.7376 49.7044 50.1432 50.2466 51.0981 52.6677 52.8321 53.4318 53.9880 54.3431 54.6686 55.5620 55.9406 58.0595 58.2859 58.5218 59.5185 60.9264 61.0785 61.9440 62.3644 63.6801 64.4057 65.1075 65.2815 66.1002 66.6390 66.9722 67.6636 69.1681 69.7724 70.4929 71.0946 72.1616 72.2862 72.3332 72.7311 75.0390 75.8033 76.6855 77.7171 78.5224 78.6944 78.9005 80.5079 80.9607 81.3019 81.8814 82.2986 82.5847 83.3254 83.7637 84.1135 84.3662 84.6438 85.3439 86.0739 86.5624 87.0692 87.6178 88.1595 88.3401 89.4721 90.6700 91.3504 92.4199 92.6863 92.8127 93.3401 93.5451 93.7028 96.2767 96.5041 96.8284 97.2997 97.6859 97.8784 99.2457 99.9363 100.3749 100.7025 101.7239 101.9835 102.2408 102.7359 102.8133 105.7920 106.0901 106.6356 106.7819 107.1805 107.5940 107.8167 108.1976 109.3679 110.6871 111.3265 111.7590 111.8717 112.3392 112.6731 113.1081 114.0703 114.5039 115.5517 116.1950 116.2772 116.8174 117.4154 117.5961 118.2296 118.3695 123.4752 124.4109 125.0972 125.6988 126.0991 126.5754 126.7053 126.9840 127.5011 131.7518 132.6890 133.6768 136.6217 137.1074 137.9620 138.5189 139.1335 140.4631 140.8664 141.6916 142.4429 142.5265 143.7236 144.0282 144.1053 144.1524 144.7190 145.4793 146.1658 146.5326 147.2424 147.3763 147.7129 148.0362 148.5435 149.0946 151.7331 152.5127 153.1389 153.4750 154.2627 154.3079 154.8843 155.3510 155.8342 157.1134 158.5469 162.6664 164.2006 166.0565 166.3401 168.3269 168.9088 173.2268 175.1685 176.3561 176.5357 178.0385 179.2767 182.1659 183.4353 185.6277 186.8426 187.6530 187.8241 188.8032 189.6114 191.2687 191.9898 192.2506 194.9179 197.7911 200.1144 212.8770 225.2722 236.0815 246.8510 255.0187 260.0247 459.1139 525.7235 638.7462 642.2258 887.9988 1191.8792 1199.9143 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.178823 0.738320 -0.345574 -0.526709 -0.330516 -0.248266 -0.115779 0.156957 0.149372 0.116993 0.134483 0.117289 0.099120 0.112955 0.120177 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1788 14.2617 8.3456 8.5267 7.3305 6.2483 6.1158 0.8430 0.8506 0.8830 0.8655 0.8827 0.9009 0.8870 0.8798 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1788 0.7383 -0.3456 -0.5267 -0.3305 -0.2483 -0.1158 0.1570 0.1494 0.1170 0.1345 0.1173 0.0991 0.1130 0.1202 2.2463 5.5131 2.0632 2.1044 3.0836 3.9256 3.8680 1.0331 1.0349 0.9998 1.0089 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