Orca 4.2.1 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 O O N N N N N 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 1 1 2 2 2 2 2 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 4 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.4172,-1.8942,.0035;.0688,2.1403,-.0066;2.1512,.2683,-.0034;-.1125,-.2062,-.0025;-1.9184,.9479,-.0035;-1.1473,-1.0975,-.0003;-2.8157,1.9899,-.004;3.5989,.0369,.0004;-3.5933,-.975,.0006;-2.2202,-.3952,-.001;4.0334,-.7255,-1.252;4.2408,1.4234,-.0049;4.0286,-.7139,1.2615;1.2289,-.7073,-.0007;-.5501,1.0932,-.0045;-4.3668,-.6089,1.2674;-4.3709,-.6086,-1.2635;-3.4258,-2.0547,.0002;1.8281,1.2269,-.0056;3.6145,-1.729,-1.2765;3.7194,-.1994,-2.1546;5.1206,-.8145,-1.277;3.9541,2.0008,.8765;3.9573,1.9924,-.8927;5.3267,1.3352,-.0025;3.6091,-1.717,1.2937;5.1156,-.8032,1.2913;3.7115,-.1792,2.1579;-4.585,.4572,1.3078;-3.8148,-.8853,2.1657;-5.3171,-1.1431,1.2874;-3.8207,-.8822,-2.1639;-4.5916,.4572,-1.3016;-5.32,-1.1448,-1.2819;-2.6541,2.5669,.812;-2.6592,2.562,-.8244; 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 Number of auxiliary basis functions 1042 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 793 ENuc 1308.6983454164 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.870e-05 Time for diagonalization 0.224 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.375 sec 8 8 7 7 7 7 7 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 1 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.4172,-1.8942,.0035;.0688,2.1403,-.0066;2.1512,.2683,-.0034;-.1125,-.2062,-.0025;-1.9184,.9479,-.0035;-1.1473,-1.0975,-.0003;-2.8157,1.9899,-.004;3.5989,.0369,.0004;-3.5933,-.975,.0006;-2.2202,-.3952,-.001;4.0334,-.7255,-1.252;4.2408,1.4234,-.0049;4.0286,-.7139,1.2615;1.2289,-.7073,-.0007;-.5501,1.0932,-.0045;-4.3668,-.6089,1.2674;-4.3709,-.6086,-1.2635;-3.4258,-2.0547,.0002;1.8281,1.2269,-.0056;3.6145,-1.729,-1.2765;3.7194,-.1994,-2.1546;5.1206,-.8145,-1.277;3.9541,2.0008,.8765;3.9573,1.9924,-.8927;5.3267,1.3352,-.0025;3.6091,-1.717,1.2937;5.1156,-.8032,1.2913;3.7115,-.1792,2.1579;-4.585,.4572,1.3078;-3.8148,-.8853,2.1657;-5.3171,-1.1431,1.2874;-3.8207,-.8822,-2.1639;-4.5916,.4572,-1.3016;-5.32,-1.1448,-1.2819;-2.6541,2.5669,.812;-2.6592,2.562,-.8244; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.4172,-1.8942,.0035;.0688,2.1403,-.0066;2.1512,.2683,-.0034;-.1125,-.2062,-.0025;-1.9184,.9479,-.0035;-1.1473,-1.0975,-.0003;-2.8157,1.9899,-.004;3.5989,.0369,.0004;-3.5933,-.975,.0006;-2.2202,-.3952,-.001;4.0334,-.7255,-1.252;4.2408,1.4234,-.0049;4.0286,-.7139,1.2615;1.2289,-.7073,-.0007;-.5501,1.0932,-.0045;-4.3668,-.6089,1.2674;-4.3709,-.6086,-1.2635;-3.4258,-2.0547,.0002;1.8281,1.2269,-.0056;3.6145,-1.729,-1.2765;3.7194,-.1994,-2.1546;5.1206,-.8145,-1.277;3.9541,2.0008,.8765;3.9573,1.9924,-.8927;5.3267,1.3352,-.0025;3.6091,-1.717,1.2937;5.1156,-.8032,1.2913;3.7115,-.1792,2.1579;-4.585,.4572,1.3078;-3.8148,-.8853,2.1657;-5.3171,-1.1431,1.2874;-3.8207,-.8822,-2.1639;-4.5916,.4572,-1.3016;-5.32,-1.1448,-1.2819;-2.6541,2.5669,.812;-2.6592,2.562,-.8244; 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76.5558 76.8482 77.3743 77.6490 78.0262 78.1692 78.6357 78.6772 78.8696 78.9215 79.1652 79.2500 79.2919 79.3080 79.6131 80.0173 80.4456 80.5847 81.0405 81.1916 81.2390 81.4867 81.5332 81.7916 81.9746 82.4076 82.5589 82.8098 82.9557 83.1196 83.4262 83.5684 83.5783 83.7882 84.3911 84.4043 84.6542 84.9079 85.0563 85.3869 85.4364 85.4520 85.7568 85.8933 86.1853 86.3102 86.3462 86.6671 86.9277 86.9455 87.3190 87.8163 88.1486 88.2701 88.4573 88.5173 88.9396 89.1601 89.2464 89.4301 89.7974 89.8328 89.8717 90.1791 90.2974 90.5612 90.5771 91.2952 91.3790 91.5360 91.5491 91.6524 91.9900 92.0583 92.3422 92.5480 92.7907 92.8871 92.9336 93.2643 93.3333 93.3368 93.4305 94.0311 94.2731 94.3142 94.5926 94.7187 94.9393 95.2050 95.5188 95.5369 95.8898 95.9139 96.1015 96.3019 96.6410 96.9350 97.3093 97.3601 97.5862 97.6599 98.0296 98.2494 98.2791 98.3871 98.5232 99.1177 99.2080 99.4634 99.6251 100.0441 100.0879 100.4466 100.9591 101.0450 101.1813 101.3683 101.5169 101.6888 102.3457 102.7848 102.8577 102.9878 103.4741 103.7149 103.8484 103.8917 104.2447 104.4729 104.5586 104.6074 104.8921 105.0605 105.2303 105.2465 105.5334 105.9294 106.0562 106.3212 106.6656 107.0276 107.1291 107.2745 107.7943 108.0097 108.0365 108.0829 108.7367 108.7936 109.0432 109.9152 110.0448 110.2923 110.5595 110.8410 110.9345 110.9473 111.1880 111.7291 111.8659 111.9355 111.9726 112.4162 112.4621 112.9516 113.2068 113.3490 113.5689 113.9006 113.9772 113.9907 114.2867 114.3737 114.4497 114.5544 115.0199 115.2766 115.3428 115.4956 115.7744 115.8233 115.9909 116.0834 116.4491 116.7642 116.7764 116.7860 116.9437 117.3638 117.5233 117.5883 117.7860 117.9362 117.9605 118.1290 118.2332 118.8404 118.8635 119.6108 119.6918 120.4525 120.7722 120.9773 121.5012 121.6148 121.7115 122.0297 122.1458 122.5965 122.9879 123.4928 123.5877 123.9420 124.1949 125.0553 125.4073 125.4563 125.8766 126.4389 126.8631 127.7601 127.9411 128.0040 128.5762 128.6338 128.7528 128.9646 129.0278 129.4679 129.5820 129.7401 130.3306 130.3844 130.5021 130.5228 130.9941 131.1661 131.4282 131.7054 131.7456 132.0326 132.2770 132.5143 132.7119 132.9091 132.9429 133.1933 133.5949 133.6191 134.0642 134.0810 134.3399 134.5221 135.0880 135.3514 136.0409 136.0944 136.4648 137.2313 137.3560 137.4984 138.1474 138.5488 139.0052 139.2190 139.6682 140.0484 140.5901 140.8412 141.8487 142.0174 142.0543 142.1251 142.5091 142.8482 143.1128 143.5272 143.7782 143.9111 144.4983 144.6732 145.2013 145.2383 145.4190 145.6149 145.8677 146.1425 146.2169 146.3639 146.7467 147.0563 147.3022 147.4320 147.5480 147.7236 147.8103 147.9625 148.2636 148.3230 148.6317 148.8831 148.9828 148.9992 149.1162 149.2889 149.3858 149.4916 150.1834 150.4650 150.8013 150.9075 151.2561 152.1065 152.1615 152.5743 152.7566 153.2395 153.7192 154.0709 154.0763 154.3255 154.5561 154.5874 154.7569 154.9825 155.2582 155.3106 155.7260 155.9854 157.0878 157.2615 157.5121 157.8142 157.8822 158.2560 158.3104 158.7374 158.8532 158.9583 159.4757 159.6131 160.0790 160.2547 160.7964 160.8004 161.5953 161.9387 163.9489 164.8183 165.0734 166.5470 167.0004 167.5256 168.6722 171.3027 172.6906 173.4143 173.4401 174.5814 175.1732 176.7906 177.8085 178.4580 178.7247 180.0585 181.5524 182.7219 184.6344 187.0859 188.2366 189.3139 191.5167 192.8176 194.2656 194.8788 197.6594 198.7555 200.3772 203.5602 626.1926 632.5374 639.1372 645.3614 646.2606 646.8246 648.1394 649.4238 651.0490 651.7016 884.0124 886.4865 898.0751 901.2745 906.3713 1199.5954 1201.3457 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 30 31 32 33 34 35 O O N N N N N 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 -0.375452 -0.447177 -0.255531 0.029136 -0.043956 -0.219212 -0.253042 0.172370 0.065474 0.141618 -0.288977 -0.292488 -0.289145 0.350140 0.312820 -0.286770 -0.286997 0.064609 0.174288 0.117800 0.085806 0.081171 0.102144 0.102230 0.086782 0.117777 0.081297 0.085809 0.090782 0.102785 0.088376 0.102738 0.090792 0.088455 0.151744 0.151804 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 O O N N N N N 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 8.3755 8.4472 7.2555 6.9709 7.0440 7.2192 7.2530 5.8276 5.9345 5.8584 6.2890 6.2925 6.2891 5.6499 5.6872 6.2868 6.2870 0.9354 0.8257 0.8822 0.9142 0.9188 0.8979 0.8978 0.9132 0.8822 0.9187 0.9142 0.9092 0.8972 0.9116 0.8973 0.9092 0.9115 0.8483 0.8482 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3755 -0.4472 -0.2555 0.0291 -0.0440 -0.2192 -0.2530 0.1724 0.0655 0.1416 -0.2890 -0.2925 -0.2891 0.3501 0.3128 -0.2868 -0.2870 0.0646 0.1743 0.1178 0.0858 0.0812 0.1021 0.1022 0.0868 0.1178 0.0813 0.0858 0.0908 0.1028 0.0884 0.1027 0.0908 0.0885 0.1517 0.1518 2.1508 2.0735 3.1868 3.1532 3.2704 2.9878 3.0403 3.9394 3.8270 4.0949 3.8873 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