Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S S P O O 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 1 1 1 2 3 3 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 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.6985,-1.441,.5645;-.3762,.4172,1.6038;-.5771,1.3477,-1.6623;-1.5394,.6672,-.1423;-2.3641,-.6813,-.3372;-2.7451,1.5435,.4276;3.1865,-1.304,-.5113;4.276,-.491,.1769;3.6458,-2.7494,-.6915;2.8198,-.6984,-1.86;1.3062,.2831,.9481;-1.7217,-1.9008,-.7386;-2.8145,2.9603,.2364;-1.7745,-2.9127,.3807;-1.8386,3.7259,1.1015;5.1868,-.5021,-.4266;3.9891,.5541,.3022;4.5166,-.8982,1.159;2.87,-3.3621,-1.1532;3.9188,-3.2063,.2602;4.5217,-2.7798,-1.3426;2.4296,.3154,-1.7699;3.7034,-.6526,-2.5016;2.0616,-1.2937,-2.3673;1.9528,.6708,1.735;1.3913,.9232,.0689;-2.2623,-2.2544,-1.6169;-.6871,-1.7166,-1.0385;-2.6564,3.1939,-.8186;-3.8416,3.2209,.4886;-2.8003,-3.1147,.6874;-1.3312,-3.8501,.0437;-1.2121,-2.5713,1.2482;-.8071,3.5341,.8088;-2.0224,4.7948,.988;-1.9507,3.4726,2.1547; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1724.3801137158 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 1.674e-04 Time for diagonalization 0.250 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.139 sec Total time needed 0.392 sec 16 16 16 15 8 8 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 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.6985,-1.441,.5645;-.3762,.4172,1.6038;-.5771,1.3477,-1.6623;-1.5394,.6672,-.1423;-2.3641,-.6813,-.3372;-2.7451,1.5435,.4276;3.1865,-1.304,-.5113;4.276,-.491,.1769;3.6458,-2.7494,-.6915;2.8198,-.6984,-1.86;1.3062,.2831,.9481;-1.7217,-1.9008,-.7386;-2.8145,2.9603,.2364;-1.7745,-2.9127,.3807;-1.8386,3.7259,1.1015;5.1868,-.5021,-.4266;3.9891,.5541,.3022;4.5166,-.8983,1.159;2.87,-3.3621,-1.1532;3.9188,-3.2063,.2602;4.5217,-2.7798,-1.3426;2.4296,.3154,-1.7699;3.7034,-.6526,-2.5016;2.0616,-1.2937,-2.3673;1.9528,.6708,1.735;1.3913,.9232,.0689;-2.2623,-2.2544,-1.6169;-.6871,-1.7166,-1.0385;-2.6564,3.1939,-.8186;-3.8416,3.2209,.4886;-2.8003,-3.1147,.6874;-1.3312,-3.8501,.0437;-1.2121,-2.5713,1.2482;-.8071,3.5341,.8088;-2.0224,4.7948,.988;-1.9507,3.4726,2.1547; 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 4 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.6985,-1.441,.5645;-.3762,.4172,1.6038;-.5771,1.3477,-1.6623;-1.5394,.6672,-.1423;-2.3641,-.6813,-.3372;-2.7451,1.5435,.4276;3.1865,-1.304,-.5113;4.276,-.491,.1769;3.6458,-2.7494,-.6915;2.8198,-.6984,-1.86;1.3062,.2831,.9481;-1.7217,-1.9008,-.7386;-2.8145,2.9603,.2364;-1.7745,-2.9127,.3807;-1.8386,3.7259,1.1015;5.1868,-.5021,-.4266;3.9891,.5541,.3022;4.5166,-.8982,1.159;2.87,-3.3621,-1.1532;3.9188,-3.2063,.2602;4.5217,-2.7798,-1.3426;2.4296,.3154,-1.7699;3.7034,-.6526,-2.5016;2.0616,-1.2937,-2.3673;1.9528,.6708,1.735;1.3913,.9232,.0689;-2.2623,-2.2544,-1.6169;-.6871,-1.7166,-1.0385;-2.6564,3.1939,-.8186;-3.8416,3.2209,.4886;-2.8003,-3.1147,.6874;-1.3312,-3.8501,.0437;-1.2121,-2.5713,1.2482;-.8071,3.5341,.8088;-2.0224,4.7948,.988;-1.9507,3.4726,2.1547; 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32.0787 32.3112 32.7125 32.8603 32.9133 33.0671 33.2422 33.4048 33.7744 33.8624 33.9821 34.0885 34.5667 34.6126 34.6781 34.8768 35.0429 35.1954 35.2750 35.4769 35.6520 35.7358 35.9097 36.0072 36.4110 36.9515 37.2991 37.6701 37.8618 38.1444 38.2214 38.3383 38.4390 38.8506 39.0660 39.2573 39.4205 39.8595 39.9567 40.2137 40.4380 40.6643 40.8839 40.9491 41.0521 41.1628 41.4359 41.5041 41.5996 41.8035 41.8485 41.9557 42.0292 42.2862 42.4857 42.5616 42.6595 42.9692 43.1246 43.2366 43.3736 43.5453 43.6434 43.6619 44.0242 44.1135 44.2501 44.3166 44.4954 44.6905 44.8683 44.9686 45.2081 45.3512 45.5501 45.5938 45.8615 46.0087 46.2221 46.4601 46.5837 46.6998 46.9184 46.9225 47.0844 47.3536 47.4935 47.4985 47.9254 47.9582 48.2546 48.3348 48.6818 48.7850 49.0624 49.1123 49.2744 49.6907 50.4093 50.5647 50.6954 50.9213 50.9577 51.4712 51.9683 51.9887 52.3274 52.6791 53.3160 53.4082 54.0026 54.3105 54.3271 54.6607 54.8973 55.1968 55.3309 55.6258 55.8544 56.1093 56.1688 56.6572 56.7236 57.1589 57.2760 57.4613 57.8338 58.1568 58.6909 58.8241 59.0881 59.4223 59.7450 59.7861 60.0121 60.2563 60.6618 60.7654 61.1019 61.4393 61.7056 62.2897 62.5396 62.7881 63.0058 63.4648 63.6356 64.0001 64.2913 64.8876 65.4129 65.6100 66.0286 66.5559 66.7171 66.9134 67.3592 67.6025 68.1855 69.3194 69.6922 70.0241 70.3865 70.4988 70.8296 70.9664 71.2164 71.3437 71.4560 71.7640 71.8444 72.2702 72.4434 72.7948 73.1394 73.2394 73.5498 73.9552 74.2244 74.2476 75.0278 75.0366 75.4289 75.8367 76.1181 76.3592 76.6628 76.9456 77.1891 77.4136 77.7379 77.8815 78.2152 78.6338 78.7710 78.9607 79.3163 79.4611 79.6624 80.1728 80.2509 80.5938 80.7084 80.8689 80.9302 81.0490 81.2049 81.3852 81.5046 81.9286 82.4167 82.6057 83.1789 83.4180 83.5483 83.6237 83.8353 83.9853 84.3175 84.4869 84.7994 85.0597 85.2449 85.3647 85.5365 85.7753 85.8652 86.0236 86.1860 86.2498 86.4161 86.5208 86.8085 86.9681 87.1989 87.5322 88.0633 88.1932 88.4088 88.5605 88.5982 88.9098 89.1649 89.4509 89.9263 89.9882 90.0177 90.4356 90.6805 90.8543 91.0582 91.4355 91.7143 92.0459 92.1569 92.6589 92.7961 92.8388 93.0933 93.4471 93.8079 93.9814 94.1025 94.2766 94.3386 94.5864 94.7449 94.8791 95.2904 95.9411 96.6124 97.1671 97.2341 97.3413 97.5569 97.8425 97.9637 98.0809 98.4204 98.7511 99.1237 99.1678 99.4591 99.6485 100.0941 100.2454 100.5142 100.6126 100.7453 100.7914 101.1369 101.2488 101.4840 101.6937 102.0565 102.4189 102.5942 102.8747 102.9861 103.1886 103.5038 103.7358 104.0245 104.2120 104.5078 104.8722 105.0501 105.2186 105.5976 105.6678 105.9250 106.2045 106.4051 106.5551 106.7315 107.1971 107.4907 107.7189 107.9782 108.5470 108.6596 108.8066 109.0722 109.3090 109.6316 110.1654 110.5911 110.7712 110.8910 110.9155 111.1040 111.4073 111.6313 112.0090 112.1560 112.2923 112.5225 112.9444 113.2235 113.2853 113.4736 113.6233 113.7615 114.0352 114.0577 114.0984 114.3891 114.4906 114.6705 114.9355 115.1030 115.3826 115.6457 115.8703 116.0384 116.3600 116.4311 116.7177 117.0923 117.2023 117.4913 117.6125 117.8447 117.9678 118.1980 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