Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N C C C C C C C C C C C C C C C 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 H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.1743,2.8572,-1.2099;-1.4474,-1.1,.3224;-3.5388,-1.8773,.2891;3.6302,-.6439,.2262;-1.1912,-2.589,-2.6771;-2.5062,1.67,.4687;-2.5113,1.2778,1.9067;-3.2023,.3841,.8882;-1.2673,1.7209,-.3706;-1.2786,1.5839,-1.8305;-1.2428,.8638,2.614;-3.452,2.0326,2.8186;-2.7807,-.9677,.4795;-.0285,1.1322,-2.5392;-2.5567,1.2998,-2.5751;-.9679,-2.3722,-.0783;.4734,-2.4978,.3459;-1.1039,-2.4968,-1.5353;1.3704,-1.4759,.0578;.8909,-3.635,1.0175;2.6897,-1.5909,.4703;2.2205,-3.7502,1.4016;3.1186,-2.7337,1.1398;3.2498,.6522,-.0006;2.5012,1.3552,.9354;3.6738,1.2623,-1.1698;2.1645,2.6754,.6816;3.3434,2.5901,-1.4036;2.5789,3.2965,-.4885;-3.2073,2.4544,.2016;-4.2846,.4355,.9051;-.3376,1.4735,.1399;-.5244,.343,1.9881;-.7491,1.7517,3.0144;-1.4744,.2118,3.4576;-2.9714,2.9367,3.1967;-3.7408,1.4235,3.6768;-4.3646,2.3364,2.3051;.8654,1.3433,-1.9527;.0757,1.6519,-3.4935;-.0651,.0638,-2.753;-2.6622,.2279,-2.7476;-2.5437,1.7871,-3.5516;-3.4409,1.646,-2.0428;-1.5603,-3.1713,.3768;1.04,-.6002,-.4859;.1889,-4.4276,1.2425;2.5553,-4.6362,1.9237;4.1529,-2.8122,1.447;2.1855,.8758,1.8537;4.2579,.6998,-1.886;1.5722,3.2219,1.4036;3.6715,3.0662,-2.3179;2.3035,4.3232,-.684; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2891.0985388656 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 5.296e-06 Time for diagonalization 0.348 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.332 sec Total time needed 0.690 sec 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.1743,2.8572,-1.2099;-1.4474,-1.1,.3224;-3.5388,-1.8773,.2891;3.6302,-.6439,.2262;-1.1912,-2.589,-2.6771;-2.5062,1.67,.4687;-2.5113,1.2778,1.9067;-3.2023,.3841,.8882;-1.2673,1.7209,-.3706;-1.2786,1.5839,-1.8305;-1.2428,.8638,2.614;-3.452,2.0326,2.8186;-2.7807,-.9677,.4795;-.0285,1.1322,-2.5392;-2.5567,1.2998,-2.5751;-.9679,-2.3722,-.0783;.4734,-2.4978,.3459;-1.1039,-2.4968,-1.5353;1.3704,-1.4759,.0578;.8909,-3.635,1.0175;2.6897,-1.5909,.4703;2.2205,-3.7502,1.4016;3.1186,-2.7337,1.1398;3.2498,.6522,-.0006;2.5012,1.3552,.9354;3.6738,1.2623,-1.1698;2.1645,2.6754,.6816;3.3434,2.5901,-1.4036;2.5789,3.2965,-.4885;-3.2073,2.4544,.2016;-4.2846,.4355,.9051;-.3376,1.4735,.1399;-.5244,.343,1.9881;-.7491,1.7517,3.0144;-1.4744,.2118,3.4576;-2.9714,2.9367,3.1967;-3.7408,1.4235,3.6768;-4.3646,2.3364,2.3051;.8654,1.3433,-1.9527;.0757,1.6519,-3.4935;-.0651,.0638,-2.753;-2.6622,.2279,-2.7476;-2.5437,1.7871,-3.5516;-3.4409,1.646,-2.0428;-1.5603,-3.1713,.3768;1.04,-.6002,-.4859;.1889,-4.4276,1.2425;2.5553,-4.6362,1.9237;4.1529,-2.8122,1.447;2.1855,.8758,1.8537;4.2579,.6998,-1.886;1.5722,3.2219,1.4036;3.6715,3.0662,-2.3179;2.3035,4.3232,-.684; 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.1743,2.8572,-1.2099;-1.4474,-1.1,.3224;-3.5388,-1.8773,.2891;3.6302,-.6439,.2262;-1.1912,-2.589,-2.6771;-2.5062,1.67,.4687;-2.5113,1.2778,1.9067;-3.2023,.3841,.8882;-1.2673,1.7209,-.3706;-1.2786,1.5839,-1.8305;-1.2428,.8638,2.614;-3.452,2.0326,2.8186;-2.7807,-.9677,.4795;-.0285,1.1322,-2.5392;-2.5567,1.2998,-2.5751;-.9679,-2.3722,-.0783;.4734,-2.4978,.3459;-1.1039,-2.4968,-1.5353;1.3704,-1.4759,.0578;.8909,-3.635,1.0175;2.6897,-1.5909,.4703;2.2205,-3.7502,1.4016;3.1186,-2.7337,1.1398;3.2498,.6522,-.0006;2.5012,1.3552,.9354;3.6738,1.2623,-1.1698;2.1645,2.6754,.6816;3.3434,2.5901,-1.4036;2.5789,3.2965,-.4885;-3.2073,2.4544,.2016;-4.2846,.4355,.9051;-.3376,1.4735,.1399;-.5244,.343,1.9881;-.7491,1.7517,3.0144;-1.4744,.2118,3.4576;-2.9714,2.9367,3.1967;-3.7408,1.4235,3.6768;-4.3646,2.3364,2.3051;.8654,1.3433,-1.9527;.0757,1.6519,-3.4935;-.0651,.0638,-2.753;-2.6622,.2279,-2.7476;-2.5437,1.7871,-3.5516;-3.4409,1.646,-2.0428;-1.5603,-3.1713,.3768;1.04,-.6002,-.4859;.1889,-4.4276,1.2425;2.5553,-4.6362,1.9237;4.1529,-2.8122,1.447;2.1855,.8758,1.8537;4.2579,.6998,-1.886;1.5722,3.2219,1.4036;3.6715,3.0662,-2.3179;2.3035,4.3232,-.684; 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15.4712 15.5500 15.6670 15.7246 15.8301 15.9147 15.9865 16.0195 16.1042 16.1556 16.2747 16.3966 16.6180 16.7331 16.8166 16.8736 16.9498 17.0601 17.1687 17.1786 17.4165 17.4453 17.6341 17.7537 17.8084 17.9472 18.1204 18.2465 18.3752 18.4526 18.6716 18.7792 18.9237 19.2180 19.3042 19.4165 19.5029 19.6829 19.8702 19.8838 20.0509 20.1979 20.3732 20.4072 20.5337 20.6596 20.7366 20.8784 20.9984 21.0254 21.1200 21.2002 21.4045 21.6286 21.6640 21.8285 21.9651 22.1248 22.2266 22.3772 22.5530 22.5937 22.6276 22.9312 22.9715 23.1015 23.3011 23.3938 23.6220 23.7334 23.7881 23.8388 23.9765 24.2020 24.3041 24.3512 24.4321 24.5917 24.7519 24.9361 24.9634 25.1691 25.2308 25.2730 25.5108 25.7491 25.7847 25.8280 25.9426 26.1567 26.2432 26.3443 26.6200 26.7293 26.8257 26.9599 27.1805 27.2584 27.4117 27.6042 27.6937 27.9308 28.0438 28.1533 28.1850 28.2642 28.3674 28.4402 28.6269 28.7522 28.9063 28.9731 29.2013 29.3665 29.4151 29.5344 29.5506 29.6671 29.8962 29.9918 30.1607 30.2909 30.3395 30.4383 30.6007 30.7236 30.8247 30.9846 31.1212 31.2506 31.2828 31.5546 31.6387 31.7866 31.9678 32.0592 32.0901 32.2544 32.3815 32.4730 32.5702 32.7086 32.8645 32.9643 33.0948 33.1679 33.3631 33.4173 33.4730 33.5892 33.7159 33.8085 33.9977 34.1056 34.2263 34.2719 34.4099 34.5916 34.7223 34.8995 35.0712 35.1377 35.3862 35.4254 35.5792 35.7519 35.7734 36.0048 36.0649 36.2268 36.3806 36.4675 36.5203 36.7028 36.7855 36.9696 37.1137 37.1590 37.2959 37.3574 37.5255 37.6396 37.7142 37.8788 37.9869 38.0307 38.1326 38.1678 38.2639 38.3001 38.3968 38.5139 38.6624 38.8234 38.8850 38.9190 39.1951 39.3635 39.4346 39.6040 39.7112 39.7348 39.9544 40.0950 40.2203 40.3226 40.4677 40.6021 40.6913 40.7653 40.8619 41.0088 41.1556 41.2389 41.3718 41.7323 41.8481 41.9857 42.0091 42.0627 42.2763 42.3521 42.4581 42.5088 42.7204 42.8091 42.9092 43.1860 43.3394 43.4260 43.4462 43.5430 43.7741 43.8173 43.8542 43.9693 44.0024 44.2699 44.3305 44.6296 44.7443 44.9047 45.0097 45.0661 45.1778 45.3565 45.4183 45.5512 45.6698 46.0058 46.0727 46.1239 46.2537 46.3173 46.4913 46.7920 46.8217 46.9542 47.0963 47.2619 47.5150 47.5995 47.7871 47.8141 47.9042 48.1043 48.1272 48.5172 48.6854 48.7873 48.9849 49.0998 49.3337 49.6197 49.6829 49.8226 49.8933 50.0030 50.1166 50.2612 50.7763 50.8816 51.1984 51.3876 51.5090 51.5981 51.6994 51.9528 52.0779 52.3984 52.6973 52.8493 53.0588 53.2598 53.2736 53.3775 53.4933 53.6291 54.0266 54.2139 54.2516 54.5841 54.7336 55.2034 55.4449 55.5862 55.7817 55.8918 55.9737 56.0600 56.3950 56.5016 56.6863 56.8813 56.9921 57.1525 57.3949 57.6205 57.7298 58.3006 58.4850 58.7874 58.9584 59.0684 59.1164 59.4231 59.5709 59.7281 60.0492 60.2701 60.4990 60.6723 60.9520 61.2721 61.3100 61.6168 61.7905 61.9379 62.2128 62.6631 62.8091 63.0311 63.3460 63.4884 63.6564 63.7789 63.9866 64.3119 64.4226 64.5157 64.8583 65.0838 65.2494 65.4337 65.6482 65.8120 65.9192 66.0664 66.1682 66.2630 66.3669 66.5195 66.9302 67.0091 67.0971 67.2699 67.4445 67.8483 67.9835 68.1667 68.4106 68.4848 68.8204 69.1747 69.4489 69.8097 70.0148 70.2439 70.5209 70.6131 70.9224 71.4309 71.6569 71.9389 72.1429 72.6188 72.7356 72.8292 72.9059 73.1296 73.2811 73.3806 73.5313 73.7358 73.8574 73.9899 74.2393 74.4128 74.6031 74.8022 74.9875 75.0934 75.2601 75.6401 75.7007 75.9384 76.0527 76.2270 76.2617 76.4268 76.6250 76.9303 77.0786 77.2592 77.3768 77.5694 77.6438 77.8224 77.9269 78.0860 78.2980 78.3771 78.4340 78.4765 78.6068 78.7133 78.9644 79.0368 79.1574 79.2019 79.2951 79.5165 79.5675 79.7475 79.9532 80.0547 80.0733 80.2434 80.3351 80.5049 80.5273 80.7145 80.7983 80.9205 81.0094 81.3683 81.4933 81.7071 81.8012 81.9103 82.0611 82.1820 82.2963 82.3672 82.4952 82.5378 82.7124 82.8235 83.0526 83.2460 83.3372 83.4100 83.5046 83.6256 83.6824 83.7849 83.9981 84.2055 84.2736 84.3400 84.5467 84.6492 84.7153 84.9089 85.0380 85.1138 85.2011 85.3296 85.4272 85.4945 85.6193 85.8322 85.8525 85.9508 86.0480 86.0858 86.1377 86.3431 86.4167 86.5304 86.6232 86.7298 86.8546 86.9592 87.1016 87.1409 87.2755 87.3552 87.6515 87.6641 87.8108 87.8464 88.1000 88.3003 88.3829 88.4487 88.6582 88.8812 88.9630 89.0862 89.2513 89.3183 89.3777 89.3842 89.5519 89.6330 89.7727 89.8833 90.0118 90.0521 90.1592 90.3356 90.4300 90.4797 90.6663 90.8381 91.0110 91.1554 91.3028 91.3994 91.5304 91.5526 91.7875 91.8265 92.0116 92.2111 92.2913 92.3526 92.3672 92.5555 92.6112 92.6741 92.8309 92.9654 93.1479 93.1678 93.3065 93.3492 93.4926 93.6286 93.7427 93.7650 93.9961 94.0744 94.1221 94.3186 94.3918 94.4329 94.7255 94.7717 94.8643 95.0139 95.2345 95.3119 95.3512 95.5064 95.5430 95.8004 95.9069 96.0195 96.0703 96.2202 96.3198 96.4114 96.4957 96.5541 96.6839 96.8143 96.9007 97.0838 97.2595 97.3005 97.4338 97.5288 97.6565 97.9404 97.9566 98.0730 98.2092 98.2639 98.4584 98.5718 98.6693 98.8514 98.9634 99.0621 99.1973 99.4258 99.4458 99.7288 99.8356 99.8920 99.9723 100.2306 100.2956 100.5795 100.8087 100.9459 101.1161 101.2741 101.6081 101.7886 101.9486 102.0786 102.1808 102.3422 102.4164 102.5238 102.6667 102.9383 103.0988 103.2538 103.5166 103.7404 103.8919 104.0029 104.1562 104.3320 104.4310 104.6839 104.7752 104.9529 105.0422 105.1166 105.1760 105.3716 105.4572 105.6329 105.6809 105.8142 106.1012 106.1481 106.1769 106.2232 106.4412 106.5517 106.8219 106.9088 106.9330 107.1188 107.2356 107.3910 107.4486 107.7474 107.8519 108.0139 108.3344 108.3551 108.6264 108.8198 108.9502 109.0200 109.3352 109.5618 109.6208 109.7080 109.9015 110.0533 110.1354 110.2252 110.3823 110.5911 110.6448 110.8599 110.8993 110.9642 111.1349 111.1536 111.2671 111.4775 111.6170 111.6745 111.7514 111.9537 112.2385 112.5129 112.5245 112.5888 112.8481 113.1029 113.2491 113.3678 113.3929 113.5562 113.7187 113.9190 114.0147 114.1636 114.2807 114.3256 114.4009 114.6589 114.8189 114.8783 115.0151 115.1025 115.3388 115.4629 115.6018 115.8502 115.9735 116.1160 116.1735 116.2335 116.6010 116.6887 116.7975 116.8635 116.9746 117.1651 117.2127 117.4450 117.5888 117.7881 117.8134 117.9542 118.0947 118.1483 118.2464 118.4216 118.4738 118.5153 118.6532 118.7978 118.9599 119.0397 119.1826 119.3125 119.5899 119.6192 119.7268 119.7527 119.7826 120.0085 120.1495 120.2016 120.3047 120.6083 120.6284 120.8201 120.9714 121.1596 121.2283 121.3383 121.4851 121.6538 122.0330 122.1422 122.5780 122.6240 122.8006 123.0218 123.2593 123.3449 123.6965 123.8745 123.9614 124.4936 124.5342 124.9234 125.1488 125.2982 125.6214 125.8516 125.9744 126.4165 126.5747 126.6205 127.0667 127.2283 127.5018 127.6771 127.9205 128.3839 128.4755 128.6105 128.8230 128.8675 128.9531 129.3062 129.3333 129.5573 129.6328 129.7134 129.8678 130.0885 130.3938 130.4338 130.5173 130.7678 130.8085 130.8933 131.0086 131.3320 131.3880 131.5581 131.7613 131.9619 132.1033 132.2387 132.4203 132.6156 132.7346 132.8971 132.9265 133.1789 133.3367 133.7510 134.1406 134.2582 134.3945 134.5754 134.8174 134.8910 135.2556 135.6152 135.9589 136.1888 136.5120 136.8098 136.9578 137.3470 137.7494 137.8146 138.1345 138.2500 138.2998 138.3951 138.8151 138.9728 139.3853 139.4787 139.7822 139.9603 140.4869 140.6676 141.0208 141.0975 141.2548 141.4503 141.7813 142.3797 142.6252 142.6803 143.2335 143.5622 143.8901 143.9455 144.1706 144.2842 144.4554 144.5333 144.6648 144.9486 144.9623 145.0560 145.1938 145.3594 145.5105 145.6240 145.6494 145.8872 146.2228 146.4798 146.5898 146.8622 147.0573 147.5702 147.6539 147.8373 148.0309 148.2011 148.5292 148.6318 148.9464 149.0413 149.2154 149.6121 149.7156 150.0307 150.0604 150.3222 150.4423 150.6390 150.7866 150.9527 151.2893 151.3966 151.6005 151.9294 152.0592 152.2723 152.5884 153.3837 153.4010 153.4950 154.1593 154.2014 154.7153 154.8999 155.0839 155.3018 155.4061 155.8118 156.1001 156.3429 156.7931 157.0069 157.3768 157.4503 157.5739 157.8107 158.2614 158.2852 158.6077 158.9996 159.1545 159.2548 159.4854 159.9552 160.1753 160.4426 161.4557 161.5237 161.7894 161.9492 162.4351 162.5328 162.9972 163.0665 163.6278 164.4798 164.6132 167.1405 167.2701 167.4581 167.8178 169.1361 170.2309 170.8750 171.7983 172.2463 172.4734 172.9908 173.2745 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