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:-2.1465,.4577,1.056;-1.5275,-1.7588,-.2712;2.6361,.879,.0109;.1562,-.7588,.873;1.7371,-1.2134,-.9914;1.9607,.2887,-1.1296;1.2136,-1.6156,.3869;4.0003,.4229,.1464;2.5729,2.3225,-.0234;-1.1128,-.8712,.433;-3.6771,.1102,.151;-3.6484,.5827,-1.2898;1.0241,-1.5216,-1.7585;2.6549,-1.7729,-1.1918;.9866,.776,-1.222;2.4918,.4924,-2.0753;2.0142,-1.5752,1.1249;.8549,-2.644,.3654;4.0411,-.6608,.2575;4.4495,.8553,1.0415;4.6363,.6935,-.7117;3.0163,2.7385,.8824;1.5335,2.6514,-.063;3.0975,2.7649,-.8849;.454,.1058,1.2962;-3.8732,-.959,.2163;-4.4567,.6209,.7175;-3.4519,1.6522,-1.3531;-2.8828,.057,-1.8566;-4.6093,.3873,-1.769; 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 863.4756873103 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 7.064e-05 Time for diagonalization 0.139 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 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:-2.1465,.4577,1.056;-1.5275,-1.7588,-.2712;2.6361,.879,.0109;.1562,-.7588,.873;1.7371,-1.2134,-.9914;1.9607,.2887,-1.1296;1.2136,-1.6156,.3869;4.0003,.4229,.1464;2.5729,2.3225,-.0234;-1.1128,-.8712,.433;-3.6771,.1102,.151;-3.6484,.5827,-1.2898;1.0241,-1.5216,-1.7585;2.6549,-1.7729,-1.1918;.9866,.776,-1.222;2.4918,.4924,-2.0753;2.0142,-1.5752,1.1249;.8549,-2.644,.3654;4.0411,-.6608,.2575;4.4495,.8553,1.0415;4.6363,.6935,-.7117;3.0163,2.7385,.8824;1.5335,2.6514,-.063;3.0975,2.7649,-.8849;.454,.1058,1.2962;-3.8732,-.959,.2163;-4.4567,.6209,.7175;-3.4519,1.6522,-1.3531;-2.8828,.057,-1.8566;-4.6093,.3873,-1.769; 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:-2.1465,.4577,1.056;-1.5275,-1.7588,-.2712;2.6361,.879,.0109;.1562,-.7588,.873;1.7371,-1.2134,-.9914;1.9607,.2887,-1.1296;1.2136,-1.6156,.3869;4.0003,.4229,.1464;2.5729,2.3225,-.0234;-1.1128,-.8712,.433;-3.6771,.1102,.151;-3.6484,.5827,-1.2898;1.0241,-1.5216,-1.7585;2.6549,-1.7729,-1.1918;.9866,.776,-1.222;2.4918,.4924,-2.0753;2.0142,-1.5752,1.1249;.8549,-2.644,.3654;4.0411,-.6608,.2575;4.4495,.8553,1.0415;4.6363,.6935,-.7117;3.0163,2.7385,.8824;1.5335,2.6514,-.063;3.0975,2.7649,-.8849;.454,.1058,1.2962;-3.8732,-.959,.2163;-4.4567,.6209,.7175;-3.4519,1.6522,-1.3531;-2.8828,.057,-1.8566;-4.6093,.3873,-1.769; -898.69278469 863.47568731 -1762.16847200 -2943.27476743 1181.10629543 -1794.39482131 895.70203663 2.00333900 51.999995573481 51.999995573481 103.999991146961 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-279.3082 -218.8791 -163.1963 -163.0919 -162.9690 -31.7411 -28.8024 -28.4091 -25.1275 -24.4272 -22.8294 -22.5746 -21.9106 -20.5127 -19.4995 -18.8397 -18.4143 -16.6503 -16.1781 -15.9788 -15.6742 -15.3413 -14.9781 -14.7992 -14.4829 -14.0237 -13.7906 -13.5085 -13.3743 -13.0079 -12.9414 -12.7384 -12.5492 -12.0829 -11.8882 -11.7197 -11.4185 -9.8055 -9.5256 -8.9235 -8.6464 2.5596 2.7849 2.9087 3.4689 3.8055 3.8768 4.2247 4.4301 4.5509 4.5716 4.7392 4.8027 5.0232 5.0878 5.4129 5.5372 5.6821 5.8506 5.9267 6.2071 6.3904 6.5472 6.6704 6.8132 7.2531 7.3289 7.4970 7.6484 7.8167 7.9408 8.3922 8.5041 8.5507 8.7269 8.8944 9.3313 9.5625 9.5895 9.8291 10.3419 10.6147 10.6820 10.9603 11.1320 11.4927 11.7019 11.8376 12.0203 12.1792 12.4263 12.6093 12.7669 12.8956 13.2765 13.3653 13.4814 13.6501 13.6761 13.7552 13.9372 14.2137 14.2602 14.2877 14.2929 14.4617 14.4768 14.5526 14.7615 14.9081 15.0020 15.2254 15.3753 15.4344 15.5207 15.8185 16.0062 16.2947 16.5156 16.6773 16.9456 17.1813 17.4398 17.7040 18.0915 18.2555 18.3208 18.9969 19.2754 19.4272 19.6542 19.9165 20.0549 20.4653 20.7242 21.1054 21.5697 21.8611 22.0314 22.3363 22.4832 22.9643 23.2552 23.5836 24.0601 24.1612 24.3671 24.7451 25.0800 25.3299 25.5447 25.9264 26.0126 26.1542 26.5101 26.8128 27.3658 27.4926 27.6324 27.9247 28.2281 28.3974 28.5242 28.9830 29.0870 29.1952 29.4023 29.6553 29.8209 29.8656 30.2927 30.4790 30.6061 30.8107 30.9763 31.4369 31.6410 31.8974 32.2123 32.4140 32.6166 32.6533 32.9246 33.1492 33.2568 33.4389 33.7578 33.8784 34.1123 34.5483 34.7786 35.2065 35.3720 35.4911 35.7895 36.0286 36.2073 36.2830 36.5980 36.9180 37.2794 37.9364 38.2434 38.3540 38.5803 39.0121 39.3980 39.8262 39.8899 40.1087 40.4809 40.6079 40.9012 41.2167 41.4239 41.6990 41.7603 41.8294 41.9864 41.9890 42.3023 42.4353 42.6807 42.9216 43.1996 43.2195 43.4582 43.8302 43.9613 44.0623 44.3636 44.5464 44.7318 45.0114 45.2093 45.5146 45.7467 45.8468 45.9636 46.5316 46.6545 46.8580 47.3629 47.5000 47.7612 47.9863 48.2007 48.3864 48.7789 49.0168 49.5138 49.8981 50.2772 50.3736 50.8939 51.8488 52.0893 52.3209 52.6589 53.0271 53.2442 53.3831 54.0265 54.3490 54.7591 55.1520 55.6485 56.0720 57.0790 58.0405 58.1536 58.7907 59.0800 59.5287 59.7977 59.9643 60.2616 60.4451 60.7201 61.0729 61.8199 62.1089 62.5853 63.3063 63.7182 64.5220 64.8708 65.0725 65.6525 66.7101 67.2653 67.6908 68.1274 68.6368 69.8909 70.0415 71.1451 71.2101 71.4583 71.6421 72.1356 72.2180 72.4895 72.5563 73.2899 73.3968 73.6619 73.7975 73.8520 74.1550 74.5752 74.6360 75.0115 75.6689 76.0038 76.5023 76.7758 77.2892 77.8409 78.0750 78.5482 78.8752 79.0597 79.1689 79.3914 79.5560 80.0631 80.3050 80.4317 80.5981 81.1407 81.3359 81.6406 82.0236 82.1196 82.4133 82.7872 83.0518 83.3965 83.6566 83.9493 84.2819 84.6104 84.9468 85.0887 85.3670 85.5687 85.9192 86.0031 86.0943 86.2036 86.8053 86.8856 87.0981 87.1607 87.6297 87.7289 87.8689 87.9941 88.0808 88.5364 88.7036 88.9829 89.3082 89.6322 89.8569 89.9459 90.1198 90.5467 90.7885 90.9920 91.4460 91.9011 92.1731 92.3399 92.6366 92.9804 93.0147 93.2724 93.5052 93.8991 94.0701 94.2945 94.6507 95.0961 95.5984 95.8879 96.0669 96.1899 96.3980 96.5408 96.9735 97.2651 97.4090 97.8236 98.0290 98.4041 98.5214 98.9424 99.3404 99.7192 99.9456 100.0290 100.2408 100.4932 100.7410 100.9229 101.2762 101.3952 101.6721 101.9706 102.0768 102.1421 102.4901 102.6760 103.1348 103.3061 103.5158 104.1056 104.1866 104.7359 105.0820 105.3581 105.5886 105.8507 105.8925 106.1495 106.6415 106.6727 106.9783 107.3634 107.6074 107.8146 108.2862 108.6082 108.8300 109.0299 109.1568 109.7897 110.1077 110.2204 110.5272 110.7530 111.1270 111.1871 111.5038 111.7962 112.0016 112.4527 112.9126 113.0550 113.3337 113.6141 113.8042 113.8435 114.2021 114.6529 114.7928 114.8755 115.2817 115.4015 115.8347 115.9771 116.1900 116.4472 116.6593 117.2722 117.4371 117.7840 118.1352 118.4189 118.5824 118.8488 118.8945 119.0505 119.4562 119.6591 119.7275 120.0532 120.4175 120.6008 121.2446 121.4464 121.6224 122.1708 122.4934 122.5773 122.7491 123.3295 123.3794 123.6646 124.0217 125.2384 125.5518 126.0497 126.9670 127.3856 127.8097 128.0851 128.3982 128.8797 129.4859 129.8192 129.9549 130.2932 130.3531 131.2161 131.9139 132.2884 132.8557 133.5533 134.2547 134.4828 134.6107 134.7414 134.9607 135.4305 135.6421 136.1271 136.7408 136.9863 137.5733 137.8776 138.5330 139.0981 139.2424 139.4138 140.0052 140.5974 140.8660 141.0657 141.8591 142.0221 142.8053 143.4564 143.7478 144.0403 144.3999 144.4928 144.6196 144.7074 145.0126 145.3653 145.6395 146.0254 146.7429 146.8286 147.5376 147.7819 147.8561 148.0683 148.2038 148.4536 148.5740 149.1971 149.2394 149.8570 150.1722 150.6428 150.9412 151.5559 151.7174 151.9274 152.2764 152.5372 152.8614 152.9406 153.6393 154.4655 154.7452 155.0492 155.6756 156.0367 156.2653 156.4993 156.8504 156.9231 157.1528 157.2980 157.5899 157.9738 158.1372 158.5751 158.7143 159.4678 160.1634 160.4353 161.5579 162.0451 162.2647 166.0248 166.9768 167.2582 170.5150 170.9786 172.1699 176.5993 177.5650 179.4822 182.3395 184.9518 187.8074 188.4327 189.4313 189.6976 192.1108 195.6147 198.0518 201.0590 246.5449 257.9988 261.7509 540.5501 633.3378 636.4755 639.9939 641.4707 642.5306 646.0979 646.7072 647.4548 897.3921 900.1443 1198.3477 -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 -0.118966 -0.405676 -0.237703 -0.191284 -0.132387 -0.117646 -0.063950 -0.176298 -0.170903 0.286992 -0.089579 -0.252081 0.098210 0.076159 0.095461 0.089051 0.097617 0.107167 0.081108 0.092041 0.077227 0.090035 0.087211 0.076412 0.142079 0.103333 0.100236 0.077577 0.096048 0.082509 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 16.1190 8.4057 7.2377 7.1913 6.1324 6.1176 6.0640 6.1763 6.1709 5.7130 6.0896 6.2521 0.9018 0.9238 0.9045 0.9109 0.9024 0.8928 0.9189 0.9080 0.9228 0.9100 0.9128 0.9236 0.8579 0.8967 0.8998 0.9224 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