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 N N N N N N 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 1 1 1 2 2 2 2 2 2 2 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 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.5537,.8119,-2.9974;2.7491,-.4541,-.4777;-4.0116,2.5634,-1.6678;-2.4956,.9646,-2.272;-.3144,.5597,-1.8574;.2906,-1.5933,2.6484;1.9429,-.9104,.5022;1.9769,-2.4,3.6986;-.1518,-2.1568,3.7652;.8591,-2.6337,4.3756;-5.9496,1.1636,-3.1898;-6.7006,1.166,-1.8637;-6.078,2.4981,-3.9143;-6.4661,.0373,-4.0769;-3.7334,1.5507,-2.2568;-1.3338,1.3827,-1.6419;.8662,.8304,-1.3262;2.5344,-1.2873,1.5667;3.9924,-1.286,1.8164;1.9597,-.1644,-1.6172;-1.2215,2.5285,-.8538;1.6256,-1.7522,2.614;1.0934,1.9542,-.5445;.0215,2.7999,-.3109;4.74,-.1261,1.6278;4.6334,-2.4498,2.2326;6.1067,-.1313,1.8501;6.0034,-2.4548,2.4384;6.7427,-1.2978,2.2484;-.6374,-.942,1.7501;-7.7689,1.2689,-2.0576;-6.3998,1.9851,-1.2154;-6.5548,.2258,-1.3299;-5.4978,2.4993,-4.8382;-7.1221,2.6616,-4.1836;-5.7574,3.3362,-3.3004;-6.3651,-.9321,-3.5877;-5.9289,-.0004,-5.0251;-7.522,.1922,-4.2967;-2.3827,.1143,-2.8026;1.5134,-1.0736,-2.028;2.6648,.2316,-2.3508;-2.0635,3.1765,-.6781;2.0698,2.1574,-.1271;.1499,3.6838,.3003;4.2557,.7905,1.3199;4.0623,-3.3511,2.4029;6.6762,.7777,1.7093;6.4918,-3.3661,2.7563;7.8117,-1.3025,2.4158;-1.6056,-.939,2.241;-.3235,.0791,1.5491;-.7011,-1.4732,.8049; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2792.0990168268 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 7.302e-06 Time for diagonalization 0.548 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.826 sec 8 8 8 7 7 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.5537,.8119,-2.9974;2.7491,-.4541,-.4777;-4.0116,2.5634,-1.6678;-2.4956,.9646,-2.272;-.3144,.5597,-1.8574;.2906,-1.5933,2.6484;1.9429,-.9104,.5022;1.9769,-2.4,3.6986;-.1518,-2.1568,3.7652;.8591,-2.6337,4.3756;-5.9496,1.1636,-3.1898;-6.7006,1.166,-1.8637;-6.078,2.4981,-3.9143;-6.4661,.0373,-4.0769;-3.7334,1.5507,-2.2568;-1.3338,1.3827,-1.6419;.8662,.8304,-1.3262;2.5344,-1.2873,1.5667;3.9924,-1.286,1.8164;1.9597,-.1644,-1.6172;-1.2215,2.5285,-.8538;1.6256,-1.7522,2.614;1.0934,1.9542,-.5445;.0215,2.7999,-.3109;4.74,-.1261,1.6278;4.6334,-2.4498,2.2326;6.1067,-.1313,1.8501;6.0034,-2.4548,2.4384;6.7427,-1.2978,2.2484;-.6374,-.942,1.7501;-7.7689,1.2689,-2.0576;-6.3998,1.9851,-1.2154;-6.5548,.2258,-1.3299;-5.4978,2.4993,-4.8382;-7.1221,2.6616,-4.1836;-5.7574,3.3362,-3.3004;-6.3651,-.9321,-3.5877;-5.9289,-.0004,-5.0251;-7.522,.1922,-4.2967;-2.3827,.1143,-2.8026;1.5134,-1.0736,-2.028;2.6648,.2316,-2.3508;-2.0635,3.1765,-.6781;2.0698,2.1574,-.1271;.1499,3.6838,.3003;4.2557,.7905,1.32;4.0623,-3.3511,2.4029;6.6762,.7777,1.7093;6.4918,-3.3661,2.7563;7.8117,-1.3025,2.4158;-1.6056,-.939,2.241;-.3235,.0791,1.5491;-.7011,-1.4732,.8049; 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 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.5537,.8119,-2.9974;2.7491,-.4541,-.4777;-4.0116,2.5634,-1.6678;-2.4956,.9646,-2.272;-.3144,.5597,-1.8574;.2906,-1.5933,2.6484;1.9429,-.9104,.5022;1.9769,-2.4,3.6986;-.1518,-2.1568,3.7652;.8591,-2.6337,4.3756;-5.9496,1.1636,-3.1898;-6.7006,1.166,-1.8637;-6.078,2.4981,-3.9143;-6.4661,.0373,-4.0769;-3.7334,1.5507,-2.2568;-1.3338,1.3827,-1.6419;.8662,.8304,-1.3262;2.5344,-1.2873,1.5667;3.9924,-1.286,1.8164;1.9597,-.1644,-1.6172;-1.2215,2.5285,-.8538;1.6256,-1.7522,2.614;1.0934,1.9542,-.5445;.0215,2.7999,-.3109;4.74,-.1261,1.6278;4.6334,-2.4498,2.2326;6.1067,-.1313,1.8501;6.0034,-2.4548,2.4384;6.7427,-1.2978,2.2484;-.6374,-.942,1.7501;-7.7689,1.2689,-2.0576;-6.3998,1.9851,-1.2154;-6.5548,.2258,-1.3299;-5.4978,2.4993,-4.8382;-7.1221,2.6616,-4.1836;-5.7574,3.3362,-3.3004;-6.3651,-.9321,-3.5877;-5.9289,-.0004,-5.0251;-7.522,.1922,-4.2967;-2.3827,.1143,-2.8026;1.5134,-1.0736,-2.028;2.6648,.2316,-2.3508;-2.0635,3.1765,-.6781;2.0698,2.1574,-.1271;.1499,3.6838,.3003;4.2557,.7905,1.3199;4.0623,-3.3511,2.4029;6.6762,.7777,1.7093;6.4918,-3.3661,2.7563;7.8117,-1.3025,2.4158;-1.6056,-.939,2.241;-.3235,.0791,1.5491;-.7011,-1.4732,.8049; 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14.4351 14.4989 14.5551 14.6738 14.7554 14.8042 14.8504 14.8666 14.9778 15.0259 15.2471 15.2860 15.3091 15.4164 15.6501 15.6808 15.7555 15.8080 15.8481 15.9846 16.0672 16.1005 16.2424 16.2824 16.4758 16.5673 16.7570 16.9745 17.0710 17.1718 17.3126 17.5127 17.5756 17.6044 17.6876 17.7848 17.8239 18.0286 18.2785 18.3311 18.3622 18.5565 18.7521 18.8525 18.9153 19.1992 19.3461 19.3913 19.5837 19.6331 19.7944 19.9236 20.0342 20.1595 20.3008 20.3638 20.4759 20.5832 20.6129 20.7696 20.8503 20.9853 21.1039 21.1787 21.3387 21.4279 21.5060 21.6161 21.6535 21.9546 22.0070 22.1083 22.2728 22.3731 22.4703 22.6517 22.6600 22.8827 23.0025 23.0980 23.2671 23.3652 23.4130 23.5565 23.5853 23.7111 23.8567 24.0201 24.0893 24.1660 24.3335 24.5919 24.6909 24.7924 25.0564 25.1958 25.2285 25.3231 25.4479 25.5408 25.7002 25.8042 25.9534 26.3412 26.3659 26.5682 26.6896 26.7187 26.9371 27.0310 27.0786 27.3238 27.3652 27.4236 27.6254 27.7904 27.9838 28.0596 28.1865 28.3221 28.5308 28.5455 28.6055 28.7363 28.8247 28.9826 29.1499 29.3239 29.3588 29.3792 29.5253 29.6385 29.9529 29.9759 30.0331 30.2516 30.3497 30.6816 30.7220 30.8340 30.9710 31.0698 31.1358 31.3186 31.4223 31.5548 31.8709 31.9192 32.0629 32.1958 32.4041 32.4580 32.6219 32.7053 32.8340 32.9657 33.0153 33.1367 33.4533 33.5240 33.7961 33.8725 34.0384 34.1566 34.2083 34.3284 34.4143 34.4848 34.6530 34.7618 34.8069 34.8992 35.0479 35.2491 35.3892 35.5548 35.6273 35.7226 35.7826 36.0706 36.2367 36.2982 36.5592 36.7209 36.8149 36.8911 37.0107 37.2226 37.3003 37.5006 37.5968 37.8209 37.9044 37.9439 38.0399 38.2514 38.4304 38.5272 38.5775 38.6951 38.8555 38.9984 39.0563 39.0899 39.3505 39.4611 39.5505 39.6330 39.9419 39.9790 40.0265 40.1368 40.3675 40.4309 40.5926 40.7176 40.7963 40.9706 41.0514 41.1614 41.2542 41.3697 41.6755 41.8477 41.8915 42.0092 42.1265 42.2998 42.3528 42.5433 42.5677 42.6925 42.7617 42.9013 43.1442 43.1660 43.2706 43.4218 43.5802 43.7093 43.8005 43.9142 44.0150 44.1131 44.2844 44.3153 44.4784 44.5929 44.6899 44.7994 44.9045 45.0367 45.0655 45.2447 45.3858 45.5384 45.6371 45.8191 45.8573 46.0649 46.1120 46.2684 46.3648 46.4571 46.5359 46.7949 46.9482 47.0385 47.2318 47.3321 47.5535 47.5978 47.6927 47.7731 47.9039 48.2578 48.5079 48.5836 48.6406 48.7458 48.8627 49.0978 49.1325 49.3167 49.3948 49.6456 49.8486 50.1050 50.2777 50.3275 50.5814 50.6861 50.7341 51.0198 51.2452 51.3616 51.6799 51.7871 51.8584 52.2056 52.2553 52.3727 53.0481 53.1719 53.7226 53.8020 54.0405 54.4344 54.5877 54.9051 55.0119 55.1629 55.6337 55.8420 55.9977 56.2519 56.4746 56.6820 56.8746 56.8824 57.0261 57.1890 57.3680 57.5229 57.6086 57.7716 57.9301 57.9841 58.1958 58.4191 58.6325 58.8539 59.0549 59.2947 59.3992 59.6612 59.7566 59.8856 60.2020 60.2796 60.3231 60.5237 60.8491 61.1248 61.4503 61.5431 61.7440 62.1122 62.2904 62.4626 62.6083 62.7182 62.8590 63.4402 63.5098 63.6668 63.9797 64.0198 64.4488 64.8348 64.9115 65.1744 65.3452 65.7143 65.7422 66.1905 66.6069 66.6800 66.8541 67.1104 67.2964 67.4936 67.6168 67.8247 68.0588 68.1807 68.2622 68.3441 68.6598 68.9340 69.1726 69.3952 69.4317 69.8394 70.2637 70.3168 70.4673 70.5836 70.7772 70.8823 71.0043 71.1256 71.2539 71.7973 72.0649 72.2395 72.5572 72.7298 72.8596 72.9521 73.4834 73.5791 73.9296 74.1809 74.4628 74.5233 74.6373 74.9627 75.0497 75.5531 75.6174 75.7069 75.9696 75.9913 76.1183 76.3544 76.4565 76.5344 76.8693 76.9656 77.1577 77.1943 77.2809 77.4708 77.6749 77.7732 77.9649 78.0328 78.3007 78.5064 78.7305 78.8623 78.8675 78.9438 79.0182 79.1562 79.2440 79.3129 79.4888 79.5130 79.6717 79.7739 79.8647 80.0957 80.2821 80.5098 80.6756 80.7277 80.8311 80.8967 80.9994 81.2613 81.4104 81.4633 81.9340 82.2004 82.3673 82.4307 82.5051 82.5938 82.7695 82.9258 83.1285 83.3280 83.3831 83.4638 83.5435 83.6429 83.7926 83.9650 84.0696 84.2383 84.4073 84.4728 84.5059 84.6704 84.8327 84.8751 84.9946 85.1297 85.1474 85.2054 85.3484 85.5508 85.6495 85.7036 85.8310 85.8817 86.0659 86.1658 86.2574 86.3080 86.3515 86.5797 86.6183 86.7796 86.8861 87.0705 87.1099 87.2947 87.3422 87.6159 87.8801 87.8969 87.9803 88.1102 88.2893 88.4572 88.6189 88.6403 88.7953 88.9403 89.0713 89.1873 89.2125 89.4944 89.5901 89.7512 89.8586 89.8913 90.0065 90.1458 90.2631 90.4827 90.6996 90.7643 90.7696 91.1117 91.1955 91.3511 91.4438 91.5414 91.5744 91.7631 91.8712 92.0094 92.1262 92.2207 92.4348 92.5267 92.6678 92.7623 92.8644 92.9342 92.9864 93.0569 93.2502 93.3939 93.4352 93.5846 93.7145 93.7441 93.9030 93.9158 94.0731 94.1387 94.3405 94.5931 94.7512 94.8229 94.8433 95.0736 95.1403 95.2530 95.3718 95.5995 95.6461 95.7190 96.0145 96.1978 96.3296 96.4164 96.5383 96.6861 96.8290 96.9672 97.0326 97.0851 97.2134 97.4444 97.5050 97.6587 97.7143 97.7815 97.9581 97.9895 98.1884 98.2977 98.5418 98.6620 98.6758 98.7852 98.9855 99.0493 99.2325 99.3695 99.4373 99.5844 99.8948 99.9091 99.9837 100.2877 100.6997 100.8894 101.0694 101.2974 101.3489 101.5336 101.7026 101.8123 102.1653 102.3192 102.4782 102.5798 102.8310 102.9481 103.0869 103.1355 103.4344 103.4784 103.6496 103.7608 103.7809 103.8953 104.0773 104.1385 104.2814 104.4276 104.5917 104.6639 104.7594 104.9874 105.2153 105.3189 105.4932 105.5962 105.7090 105.7608 105.8734 106.0001 106.1256 106.2102 106.5191 106.6183 106.7195 106.8398 107.0456 107.3360 107.4222 107.5108 107.6415 107.7644 107.9379 107.9636 108.0881 108.1591 108.2010 108.6019 108.7510 109.0140 109.0739 109.1739 109.2551 109.4308 109.4914 109.7148 109.8411 110.1464 110.1811 110.2971 110.5984 110.7009 110.7854 110.9257 110.9730 111.1369 111.2156 111.2774 111.5294 111.8739 112.0122 112.3324 112.4831 112.6175 112.7152 112.9315 113.0546 113.1567 113.3248 113.4950 113.7055 113.9377 114.0956 114.1869 114.2467 114.3426 114.5441 114.6287 114.7645 114.8505 114.8780 115.0106 115.1913 115.2983 115.3228 115.5177 115.5390 115.6087 115.7602 115.7919 116.1269 116.2369 116.4240 116.5742 116.6616 116.7025 116.9697 117.1932 117.3411 117.4498 117.4768 117.6745 117.6988 117.8666 117.9664 118.2044 118.3033 118.5361 118.8083 118.9078 118.9370 119.1127 119.1821 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