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 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 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.8077,.9654,1.1771;-.6275,2.2111,-.6774;-1.7356,-3.1707,-1.5938;-3.1662,.8373,3.4942;2.2817,.9317,-.5862;2.3271,2.3777,-.2304;1.3389,1.4747,.4798;1.7462,.5283,-1.9379;3.3579,.0054,-.073;3.4578,2.974,.527;-.1021,1.6189,.2235;3.3613,4.0208,1.3479;2.0738,4.7345,1.6232;4.5596,4.5667,2.063;-2.2125,.9815,1.0637;-2.7611,-.1594,.2265;-2.73,.8961,2.4334;-1.9261,-1.1469,-.2739;-4.1254,-.1938,-.0212;-2.4723,-2.1777,-1.0308;-4.656,-1.2303,-.7713;-3.8385,-2.2245,-1.2771;-.4197,-3.3436,-1.2655;-.0389,-3.6952,.0229;.5247,-3.2193,-2.2727;1.3017,-3.9148,.2979;1.862,-3.4552,-1.9883;2.2558,-3.7973,-.7038;1.8609,3.0314,-.9637;1.5867,1.1902,1.4958;1.2918,-.4635,-1.8977;1.0072,1.2244,-2.328;2.5674,.4825,-2.6555;2.9843,-1.0188,-.0268;4.2211,.0132,-.742;3.7069,.2788,.9227;4.4364,2.5287,.3737;2.1522,5.7879,1.3437;1.2266,4.3123,1.0871;1.8401,4.7153,2.6905;5.4665,4.0103,1.8298;4.7307,5.6139,1.8022;4.415,4.536,3.1457;-2.5534,1.9304,.6336;-.8635,-1.1194,-.077;-4.7748,.5772,.3748;-5.7193,-1.2643,-.9658;-4.246,-3.0349,-1.8665;-.7837,-3.7998,.8016;.208,-2.9492,-3.2716;1.5997,-4.1898,1.3009;2.598,-3.3625,-2.7758;3.2995,-3.9776,-.4841; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2557.5530731877 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 1 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 6.076e-06 Time for diagonalization 0.493 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.465 sec Total time needed 0.976 sec 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.8077,.9654,1.1771;-.6275,2.2111,-.6774;-1.7356,-3.1707,-1.5938;-3.1662,.8373,3.4942;2.2817,.9317,-.5862;2.3271,2.3777,-.2304;1.3389,1.4747,.4798;1.7462,.5283,-1.9379;3.3579,.0054,-.073;3.4578,2.974,.527;-.1021,1.6189,.2235;3.3613,4.0208,1.3479;2.0738,4.7345,1.6232;4.5596,4.5667,2.063;-2.2125,.9815,1.0637;-2.7611,-.1594,.2265;-2.73,.8961,2.4334;-1.9261,-1.1469,-.2739;-4.1254,-.1938,-.0212;-2.4723,-2.1777,-1.0308;-4.656,-1.2303,-.7713;-3.8385,-2.2245,-1.2771;-.4197,-3.3436,-1.2655;-.0389,-3.6952,.0229;.5247,-3.2193,-2.2727;1.3017,-3.9148,.2979;1.862,-3.4552,-1.9883;2.2558,-3.7973,-.7038;1.8609,3.0314,-.9637;1.5867,1.1902,1.4958;1.2918,-.4635,-1.8977;1.0072,1.2244,-2.328;2.5674,.4825,-2.6555;2.9843,-1.0188,-.0268;4.2211,.0132,-.742;3.7069,.2788,.9227;4.4364,2.5287,.3737;2.1522,5.7879,1.3437;1.2266,4.3123,1.0871;1.8401,4.7153,2.6905;5.4665,4.0103,1.8298;4.7307,5.6139,1.8022;4.415,4.536,3.1457;-2.5534,1.9304,.6336;-.8635,-1.1194,-.077;-4.7748,.5772,.3748;-5.7193,-1.2643,-.9658;-4.246,-3.0349,-1.8665;-.7837,-3.7998,.8016;.208,-2.9492,-3.2716;1.5997,-4.1898,1.3009;2.598,-3.3625,-2.7758;3.2995,-3.9776,-.4841; 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.8077,.9654,1.1771;-.6275,2.2111,-.6774;-1.7356,-3.1707,-1.5938;-3.1662,.8373,3.4942;2.2817,.9317,-.5862;2.3271,2.3777,-.2304;1.3389,1.4747,.4798;1.7462,.5283,-1.9379;3.3579,.0054,-.073;3.4578,2.974,.527;-.1021,1.6189,.2235;3.3613,4.0208,1.3479;2.0738,4.7345,1.6232;4.5596,4.5667,2.063;-2.2125,.9815,1.0637;-2.7611,-.1594,.2265;-2.73,.8961,2.4334;-1.9261,-1.1469,-.2739;-4.1254,-.1938,-.0212;-2.4723,-2.1777,-1.0308;-4.656,-1.2303,-.7713;-3.8385,-2.2245,-1.2771;-.4197,-3.3436,-1.2655;-.0389,-3.6952,.0229;.5247,-3.2193,-2.2727;1.3017,-3.9148,.2979;1.862,-3.4552,-1.9883;2.2558,-3.7973,-.7038;1.8609,3.0314,-.9637;1.5867,1.1902,1.4958;1.2918,-.4635,-1.8977;1.0072,1.2244,-2.328;2.5674,.4825,-2.6555;2.9843,-1.0188,-.0268;4.2211,.0132,-.742;3.7069,.2788,.9227;4.4364,2.5287,.3737;2.1522,5.7879,1.3437;1.2266,4.3123,1.0871;1.8401,4.7153,2.6905;5.4665,4.0103,1.8298;4.7307,5.6139,1.8022;4.415,4.536,3.1457;-2.5534,1.9304,.6336;-.8635,-1.1194,-.077;-4.7748,.5772,.3748;-5.7193,-1.2643,-.9658;-4.246,-3.0349,-1.8665;-.7837,-3.7998,.8016;.208,-2.9492,-3.2716;1.5997,-4.1898,1.3009;2.598,-3.3625,-2.7758;3.2995,-3.9776,-.4841; 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8.1774 8.2410 8.3533 8.5136 8.6091 8.7016 8.7472 8.9642 9.0518 9.1794 9.2253 9.3145 9.3575 9.4851 9.7625 9.8384 9.9626 10.0938 10.1647 10.2557 10.3260 10.4717 10.7079 10.8408 10.8874 10.9348 10.9584 11.0860 11.1674 11.2376 11.3552 11.4303 11.5702 11.6272 11.6584 11.7480 11.8874 11.9588 12.1099 12.1721 12.4301 12.5002 12.6083 12.6324 12.7118 12.8531 12.8812 13.0567 13.1210 13.1274 13.3325 13.3734 13.4433 13.4688 13.6248 13.6611 13.7721 13.8561 13.9060 14.0003 14.1057 14.1593 14.2725 14.3537 14.4649 14.5030 14.5646 14.6609 14.6747 14.8064 14.8587 14.9392 15.0231 15.0402 15.2022 15.2539 15.2960 15.4105 15.4474 15.4922 15.6076 15.6626 15.7103 15.8496 15.9702 16.0879 16.1618 16.1872 16.2964 16.5546 16.5928 16.7133 16.9195 17.0091 17.1475 17.1978 17.2416 17.4014 17.4934 17.5944 17.7516 18.0218 18.1753 18.1831 18.4565 18.5412 18.6945 18.8149 18.8380 18.9391 19.1544 19.2696 19.3440 19.3706 19.7074 19.8523 19.9024 19.9465 20.0921 20.1429 20.3127 20.4303 20.5529 20.5882 20.8139 20.8715 20.9949 21.2503 21.3737 21.5337 21.5457 21.6953 21.8132 21.9365 22.0034 22.0387 22.2454 22.3421 22.4676 22.6475 22.8022 22.9175 23.1153 23.2371 23.3319 23.6180 23.6353 23.7220 23.8379 23.9063 24.1559 24.2934 24.4859 24.5793 24.7028 24.7871 24.9285 25.1903 25.2183 25.3227 25.5054 25.6383 25.7500 25.9234 26.0359 26.1700 26.2953 26.5301 26.5974 26.6796 26.9171 27.1298 27.2017 27.2955 27.3524 27.5176 27.8394 27.9488 27.9986 28.2146 28.3629 28.4108 28.5170 28.5820 28.5984 28.8360 28.9533 29.0794 29.1821 29.1987 29.3893 29.5009 29.5242 29.7933 29.8860 30.0057 30.2315 30.2959 30.4394 30.5910 30.7055 30.8876 30.9984 31.0795 31.1436 31.3577 31.3999 31.5126 31.5314 31.7626 31.8206 31.9039 32.0385 32.1122 32.3222 32.4749 32.5731 32.8351 32.8776 33.0170 33.1167 33.1559 33.3251 33.3765 33.4603 33.6671 33.8900 33.9366 33.9891 34.1002 34.2972 34.5164 34.7062 34.8668 34.9796 35.1825 35.3513 35.4071 35.6167 35.6677 35.7699 35.9055 35.9848 36.1229 36.2182 36.3243 36.4421 36.5231 36.6424 36.8064 36.9631 37.0821 37.2846 37.3931 37.4543 37.5047 37.5915 37.6486 37.8736 37.9030 37.9688 38.1428 38.2550 38.3680 38.5415 38.6282 38.7383 38.8891 38.9628 38.9860 39.1310 39.2837 39.3461 39.4564 39.5694 39.7737 39.7926 39.9157 39.9875 40.1637 40.4138 40.5367 40.7005 40.7913 40.8683 41.0155 41.1720 41.3172 41.5059 41.6092 41.7264 41.7527 41.8827 42.0683 42.1707 42.2649 42.3227 42.5422 42.5855 42.6772 42.7849 42.8932 43.0467 43.2090 43.3194 43.4103 43.5825 43.7365 43.8550 44.0144 44.1541 44.2358 44.4464 44.5575 44.7065 44.8400 45.0493 45.1023 45.2951 45.3153 45.5172 45.5778 45.7031 45.7549 45.8986 46.0327 46.1749 46.2971 46.3593 46.4622 46.5859 46.8113 46.9100 47.1589 47.3118 47.3948 47.4602 47.6805 47.7676 47.8920 48.0736 48.2434 48.3401 48.4092 48.5562 48.9205 48.9954 49.1246 49.3056 49.6624 49.8301 49.9229 50.0695 50.2282 50.3241 50.5025 50.6681 50.8052 51.0260 51.2575 51.4937 51.7060 52.0196 52.2612 52.4334 52.5411 52.7626 53.1224 53.1301 53.4315 53.6194 54.0489 54.2341 54.4081 54.6174 54.7802 54.9621 55.2824 55.5027 55.6310 55.7365 56.1873 56.3446 56.4226 56.6512 56.8791 57.0744 57.1957 57.2974 57.5594 57.5637 57.8478 58.1101 58.2348 58.6019 58.7383 58.8699 59.0780 59.3698 59.5586 59.6847 59.7776 60.1552 60.4934 60.8582 61.1806 61.3809 61.4872 61.7104 61.9698 62.2760 62.4889 62.7879 63.0429 63.2012 63.5510 63.6554 63.7711 64.0078 64.1964 64.6779 64.7292 64.9672 65.0955 65.4557 65.6484 66.0050 66.1849 66.2745 66.5830 66.6374 66.8070 67.2397 67.2818 67.5733 67.6557 68.0016 68.1037 68.4571 68.5451 68.7192 69.1457 69.3421 69.5345 69.8308 69.9575 70.3443 70.5928 70.7684 71.0087 71.2521 71.4143 71.6191 71.9876 72.1176 72.5370 72.6649 72.9630 73.1108 73.1847 73.3721 73.3954 73.5325 73.8575 74.0133 74.2166 74.4281 74.5596 74.8646 74.9918 75.2567 75.4176 75.4801 75.5732 75.7030 75.9829 76.2495 76.3274 76.4370 76.4686 76.5895 76.6585 77.0824 77.2610 77.4034 77.5045 77.7353 77.9483 78.0047 78.1921 78.3663 78.6090 78.6588 78.7543 78.9244 78.9937 79.0509 79.1456 79.2558 79.4381 79.4795 79.6819 79.8423 79.9829 79.9857 80.1392 80.1953 80.3571 80.5516 80.7212 80.7494 80.8650 80.9572 81.2477 81.3766 81.4707 81.5578 81.7346 81.8867 82.0262 82.1253 82.1611 82.2889 82.3555 82.4676 82.5642 82.6482 82.8191 83.0969 83.1784 83.2229 83.3325 83.5657 83.5765 83.7309 83.8314 83.9821 84.0963 84.2418 84.2957 84.3638 84.5468 84.7795 84.8561 84.9476 85.0238 85.1133 85.2166 85.3194 85.5902 85.6796 85.7343 85.8575 85.9795 86.0462 86.1346 86.3186 86.3923 86.5279 86.6089 86.6486 86.7486 86.8706 87.0081 87.1463 87.1976 87.4498 87.6312 87.7603 87.8692 87.9685 88.1791 88.2236 88.2598 88.4152 88.5021 88.6135 88.8954 88.9671 89.0691 89.1435 89.3016 89.4144 89.4975 89.6974 89.7387 89.8757 89.9479 90.0585 90.1712 90.3932 90.5699 90.7437 90.9666 91.0023 91.1916 91.2860 91.4557 91.5321 91.6619 91.7358 91.8724 91.9694 92.0527 92.1768 92.3648 92.4845 92.5969 92.6862 92.7671 92.9120 93.0313 93.1017 93.2188 93.3348 93.3814 93.4218 93.5957 93.6731 93.7902 93.8584 93.9425 94.1044 94.2030 94.3055 94.3706 94.6646 94.6759 94.8475 94.9411 95.0183 95.3503 95.4204 95.5261 95.7185 95.8560 95.9945 96.0739 96.2674 96.3181 96.4362 96.5979 96.7593 96.8855 96.9331 97.0175 97.2576 97.3237 97.3973 97.5550 97.7070 97.8122 98.0274 98.1138 98.2136 98.3517 98.4874 98.5540 98.6484 98.8395 98.9458 99.1681 99.3029 99.3498 99.4345 99.5491 99.6575 99.8051 100.1067 100.2638 100.3817 100.4422 100.6152 100.7662 100.9353 101.1216 101.2717 101.3133 101.6316 101.6643 101.9941 102.0247 102.2847 102.4697 102.4989 102.5312 102.8065 102.9079 103.2375 103.4425 103.5893 103.9305 103.9492 104.1839 104.3867 104.4606 104.5980 104.8281 104.9395 105.0901 105.2836 105.2974 105.3832 105.4684 105.6009 105.7562 105.9037 105.9921 106.2445 106.2947 106.4736 106.5217 106.6036 106.7980 106.8970 107.0718 107.2010 107.3946 107.6650 107.8302 108.0772 108.2170 108.2780 108.5165 108.6349 108.6794 108.7513 108.9025 109.1183 109.2147 109.3689 109.4595 109.4968 109.7340 109.7484 109.9389 110.1674 110.2571 110.3547 110.4688 110.7121 110.9014 110.9205 110.9889 111.1161 111.3589 111.4299 111.7305 111.8476 112.0425 112.0631 112.1725 112.5722 112.6368 112.6963 112.9117 112.9704 113.1006 113.3522 113.5448 113.7247 113.8898 114.0734 114.2402 114.3321 114.5002 114.5916 114.6688 114.8328 114.9635 115.0854 115.1853 115.4137 115.4549 115.6737 115.7774 115.8894 115.9807 116.2155 116.3883 116.4381 116.5940 116.7176 116.7931 117.0641 117.0958 117.1923 117.3090 117.4931 117.5744 117.6774 117.8357 118.0119 118.0982 118.2126 118.4150 118.4212 118.5857 118.6642 118.9163 118.9196 119.0292 119.3003 119.4248 119.4433 119.5681 119.6966 119.7778 119.9825 120.1698 120.2460 120.3311 120.5504 120.6519 120.7719 121.0967 121.2141 121.4553 121.5103 121.6862 121.8574 122.1394 122.4929 122.5575 122.9867 123.0623 123.2769 123.6033 123.8438 123.8949 124.1121 124.3512 124.5530 124.8426 125.0516 125.2237 125.3603 125.6918 125.9090 126.0421 126.4403 126.5142 126.5465 126.8438 126.8995 127.3631 127.7681 127.9645 128.1463 128.4303 128.5118 128.6310 128.8769 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