Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O 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 H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.9609,1.4774,-2.0669;-.9899,-.487,-1.6328;3.1984,.9227,.1823;-3.43,-1.2575,.027;-2.9761,-.0622,.8143;-3.1401,.0299,-.6979;-4.8982,-1.606,.1258;-2.5497,-2.4764,-.1208;-1.6367,.0852,1.4434;-1.9229,.2591,-1.507;-1.1935,-.6107,2.4915;.1485,-.3308,3.0985;-1.9753,-1.7038,3.153;-.7263,1.9743,-2.5898;.2168,2.2816,-1.4597;1.3184,1.4726,-1.2228;-.0721,3.3279,-.589;2.1059,1.6847,-.0982;.7335,3.5508,.5147;1.8164,2.7244,.774;3.1821,-.4299,-.0084;2.0343,-1.2033,.1165;4.4042,-1.0271,-.288;2.1234,-2.5774,-.0465;4.4779,-2.4026,-.4363;3.3388,-3.1856,-.3202;-3.7671,.4565,1.3521;-3.9967,.6046,-1.0326;-5.0861,-2.2438,.992;-5.2314,-2.1464,-.7619;-5.5255,-.719,.2279;-2.6706,-2.9234,-1.1081;-2.8476,-3.2241,.6165;-1.495,-2.2651,.0219;-1.0027,.8792,1.0563;.6544,.5009,2.609;.8023,-1.2041,3.0317;.0545,-.0906,4.1604;-2.9638,-1.8415,2.7199;-2.1027,-1.4929,4.2176;-1.4424,-2.6557,3.0878;-1,2.8784,-3.1332;-.2857,1.2702,-3.2982;1.5348,.6528,-1.8952;-.9325,3.9602,-.7688;.5107,4.3646,1.1919;2.4413,2.8813,1.6434;1.0719,-.7548,.3243;5.2885,-.4106,-.3829;1.2232,-3.1716,.0397;5.4333,-2.8624,-.6524;3.3978,-4.2583,-.4446; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2406.0524978469 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 5.793e-06 Time for diagonalization 0.603 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.587 sec Total time needed 1.204 sec 8 8 8 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 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.9609,1.4774,-2.0669;-.9899,-.487,-1.6328;3.1985,.9227,.1823;-3.43,-1.2575,.027;-2.9761,-.0622,.8143;-3.1401,.0299,-.6979;-4.8982,-1.606,.1258;-2.5497,-2.4764,-.1208;-1.6367,.0852,1.4434;-1.9229,.2591,-1.507;-1.1935,-.6107,2.4915;.1485,-.3308,3.0985;-1.9753,-1.7038,3.153;-.7263,1.9743,-2.5898;.2168,2.2816,-1.4597;1.3184,1.4726,-1.2228;-.0721,3.3279,-.589;2.1059,1.6847,-.0982;.7335,3.5508,.5147;1.8164,2.7244,.774;3.1821,-.4299,-.0084;2.0343,-1.2033,.1165;4.4042,-1.0271,-.288;2.1234,-2.5774,-.0465;4.4779,-2.4026,-.4363;3.3388,-3.1856,-.3202;-3.7671,.4565,1.3521;-3.9967,.6046,-1.0326;-5.0861,-2.2438,.992;-5.2314,-2.1464,-.7619;-5.5255,-.719,.2279;-2.6706,-2.9234,-1.1081;-2.8476,-3.2241,.6165;-1.495,-2.2651,.0219;-1.0027,.8792,1.0563;.6544,.5009,2.609;.8023,-1.2041,3.0317;.0545,-.0906,4.1604;-2.9639,-1.8415,2.7199;-2.1027,-1.4929,4.2176;-1.4424,-2.6557,3.0878;-1,2.8784,-3.1332;-.2857,1.2702,-3.2982;1.5348,.6528,-1.8952;-.9325,3.9602,-.7688;.5107,4.3646,1.1919;2.4413,2.8813,1.6434;1.0719,-.7548,.3243;5.2885,-.4106,-.3829;1.2232,-3.1716,.0397;5.4333,-2.8624,-.6524;3.3978,-4.2583,-.4446; 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 4 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-1.9609,1.4774,-2.0669;-.9899,-.487,-1.6328;3.1984,.9227,.1823;-3.43,-1.2575,.027;-2.9761,-.0622,.8143;-3.1401,.0299,-.6979;-4.8982,-1.606,.1258;-2.5497,-2.4764,-.1208;-1.6367,.0852,1.4434;-1.9229,.2591,-1.507;-1.1935,-.6107,2.4915;.1485,-.3308,3.0985;-1.9753,-1.7038,3.153;-.7263,1.9743,-2.5898;.2168,2.2816,-1.4597;1.3184,1.4726,-1.2228;-.0721,3.3279,-.589;2.1059,1.6847,-.0982;.7335,3.5508,.5147;1.8164,2.7244,.774;3.1821,-.4299,-.0084;2.0343,-1.2033,.1165;4.4042,-1.0271,-.288;2.1234,-2.5774,-.0465;4.4779,-2.4026,-.4363;3.3388,-3.1856,-.3202;-3.7671,.4565,1.3521;-3.9967,.6046,-1.0326;-5.0861,-2.2438,.992;-5.2314,-2.1464,-.7619;-5.5255,-.719,.2279;-2.6706,-2.9234,-1.1081;-2.8476,-3.2241,.6165;-1.495,-2.2651,.0219;-1.0027,.8792,1.0563;.6544,.5009,2.609;.8023,-1.2041,3.0317;.0545,-.0906,4.1604;-2.9638,-1.8415,2.7199;-2.1027,-1.4929,4.2176;-1.4424,-2.6557,3.0878;-1,2.8784,-3.1332;-.2857,1.2702,-3.2982;1.5348,.6528,-1.8952;-.9325,3.9602,-.7688;.5107,4.3646,1.1919;2.4413,2.8813,1.6434;1.0719,-.7548,.3243;5.2885,-.4106,-.3829;1.2232,-3.1716,.0397;5.4333,-2.8624,-.6524;3.3978,-4.2583,-.4446; 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16.6030 16.6617 16.9244 16.9788 17.1022 17.2528 17.2865 17.4317 17.5936 17.6866 17.8682 18.0653 18.0770 18.1830 18.3797 18.5192 18.6168 18.7177 19.2164 19.3640 19.4413 19.5603 19.6887 19.8277 20.0111 20.1888 20.2846 20.3842 20.4409 20.5534 20.7779 20.8752 20.8985 20.9918 21.0935 21.3546 21.4113 21.6432 21.6936 21.8386 21.9238 22.1806 22.3333 22.4517 22.4921 22.5822 22.6988 22.8988 23.0184 23.0946 23.3688 23.3983 23.6427 23.8323 23.9297 24.1430 24.2332 24.3401 24.4274 24.5477 24.7570 24.8645 24.9656 25.1803 25.3172 25.4529 25.6183 25.6947 25.8037 25.9684 26.0468 26.3105 26.4202 26.5764 26.6671 26.8338 26.9185 27.1114 27.1913 27.4925 27.5837 27.6909 27.7644 27.9863 28.0142 28.3016 28.3865 28.4919 28.7322 28.8498 28.9377 29.0690 29.1768 29.2724 29.3723 29.5025 29.5765 29.6374 29.6790 29.8340 29.9118 30.1117 30.1614 30.3304 30.5810 30.6174 30.6562 30.8796 30.9599 31.1614 31.2454 31.3159 31.4382 31.6956 31.7859 31.8400 31.9063 32.0236 32.3190 32.3630 32.4973 32.6056 32.7336 32.7931 32.9099 32.9797 33.2979 33.4112 33.5288 33.5780 33.8228 33.8872 34.1492 34.2160 34.2390 34.5504 34.6325 34.7375 34.7904 35.1089 35.1965 35.3806 35.5343 35.5563 35.7314 35.9500 36.0416 36.1240 36.1959 36.3010 36.4015 36.5396 36.8373 36.9652 37.0976 37.1363 37.2603 37.3949 37.6219 37.6739 37.7331 37.9995 38.1039 38.1155 38.2320 38.3735 38.5627 38.6999 38.8205 38.9519 39.1082 39.1589 39.2352 39.3992 39.5668 39.7226 39.7967 39.8895 39.9380 40.1351 40.2877 40.4624 40.5279 40.6437 40.7607 40.8785 41.0426 41.1819 41.2654 41.4684 41.5454 41.7118 41.8478 41.9096 42.0214 42.1317 42.2829 42.4971 42.6884 42.7214 42.8788 42.9285 43.1005 43.2913 43.3732 43.4578 43.6079 43.8784 43.9188 44.0183 44.1014 44.1587 44.3711 44.4362 44.5640 44.5874 44.8930 45.0409 45.0790 45.3844 45.4828 45.6848 45.7598 45.9222 46.0036 46.2131 46.3004 46.3851 46.5829 46.7422 46.8561 46.9133 47.0809 47.2932 47.4513 47.5062 47.6845 47.7915 48.1543 48.2407 48.4201 48.5529 48.6912 48.9414 49.0874 49.1355 49.4261 49.5313 49.6193 49.7256 49.8061 50.1602 50.3140 50.6077 50.6947 50.8094 50.9251 51.1198 51.5479 51.7066 51.8086 52.0033 52.2362 52.7706 52.8621 52.9235 53.0606 53.3814 53.6564 53.7380 53.8867 54.2262 54.3246 54.5452 55.0308 55.3055 55.5055 55.7934 55.9191 56.2784 56.3567 56.5208 56.7266 56.9812 57.1287 57.3132 57.5289 57.6592 57.7371 58.0064 58.2769 58.3382 58.6457 59.0913 59.1284 59.4923 59.7426 59.8441 60.1658 60.4607 60.4869 60.8139 60.8833 61.0723 61.3426 61.8489 62.0458 62.3554 62.4812 62.7816 63.0692 63.3842 63.6965 63.9543 64.0187 64.0612 64.2004 64.6022 64.7764 64.9760 65.1126 65.3900 65.7184 65.7795 65.9869 66.1270 66.3718 66.8470 67.0018 67.2298 67.4602 67.5518 68.0081 68.1357 68.3956 68.5923 68.8796 69.2511 69.3433 69.6094 69.9139 70.2226 70.3914 70.8361 70.8955 71.1677 71.3133 71.5761 71.8311 72.0506 72.1754 72.5764 72.8614 73.1736 73.3092 73.5449 73.7095 73.8039 74.0319 74.3201 74.5314 74.8595 75.0242 75.1166 75.3520 75.4955 75.6279 75.7967 76.2783 76.3112 76.4077 76.5159 76.5565 76.6853 76.9662 77.0610 77.2544 77.3119 77.3946 77.6181 77.8188 78.0390 78.1776 78.4194 78.7033 78.8198 78.9909 79.0590 79.2115 79.2536 79.4263 79.5214 79.6052 79.7337 79.8354 79.9237 80.0917 80.1933 80.2640 80.4168 80.4400 80.7195 80.9236 80.9964 81.1178 81.2228 81.3590 81.6031 81.7213 81.7281 81.9856 82.1192 82.3255 82.4441 82.6242 82.7352 82.7816 82.9916 83.2383 83.2730 83.4109 83.5449 83.6761 83.8324 83.9224 84.1170 84.2515 84.3049 84.4578 84.5727 84.6686 84.7271 84.8378 85.1028 85.3186 85.3537 85.4413 85.5815 85.6754 85.8277 85.8564 85.9243 86.0651 86.1811 86.2336 86.3815 86.4288 86.6078 86.6466 86.7639 86.8619 86.9682 87.1039 87.2797 87.3557 87.5067 87.5708 87.7705 87.9393 88.1130 88.1862 88.2974 88.5370 88.6103 88.7343 88.9311 88.9466 89.0570 89.1674 89.3391 89.3911 89.6926 89.7715 89.9064 90.0539 90.1313 90.1642 90.4287 90.5731 90.7371 90.9205 91.0014 91.0883 91.1615 91.2398 91.5389 91.5918 91.8212 91.9618 92.1062 92.2608 92.3058 92.4846 92.6998 92.7267 92.8525 92.8781 93.0508 93.0859 93.2225 93.3874 93.4595 93.5807 93.6760 93.7647 93.8311 93.9450 94.0932 94.2669 94.3097 94.4205 94.5087 94.7100 94.9034 94.9721 95.2018 95.2221 95.2986 95.4477 95.5105 95.8460 95.9413 96.0509 96.0933 96.1712 96.2197 96.4799 96.6109 96.8254 96.8448 96.9809 97.1595 97.2329 97.3723 97.4198 97.5403 97.8019 97.8464 98.0459 98.1543 98.2059 98.3232 98.4113 98.6179 98.7047 98.7500 99.1108 99.1858 99.3017 99.3867 99.4804 99.6954 99.7365 100.0926 100.2173 100.3192 100.4044 100.4472 100.5924 100.7108 100.8129 101.0369 101.2235 101.4548 101.6129 101.8944 102.0056 102.1433 102.1765 102.5380 102.6425 102.6906 102.8500 103.1429 103.2619 103.3699 103.4788 103.7096 103.8063 103.9721 104.0972 104.2766 104.5246 104.6920 104.8213 105.0425 105.1990 105.2793 105.5365 105.6375 105.7024 105.8267 105.8402 105.9043 105.9671 106.3660 106.4490 106.5068 106.5585 106.8009 107.0410 107.1945 107.2771 107.5123 107.5414 107.6603 107.7912 107.9221 108.0871 108.2831 108.3838 108.5500 108.7068 108.9782 109.1420 109.3292 109.3675 109.5103 109.6116 109.7544 109.9471 110.1602 110.2554 110.4707 110.5910 110.7228 110.8734 111.0344 111.1265 111.2600 111.3370 111.5506 111.7245 111.7618 111.9015 112.0932 112.2788 112.4863 112.5340 112.8017 113.0253 113.1058 113.2727 113.3288 113.5346 113.8673 114.0582 114.1053 114.2524 114.5411 114.7240 114.8076 114.9274 115.0902 115.3024 115.4924 115.5313 115.6772 115.8197 115.9397 116.1098 116.1513 116.2622 116.3879 116.4504 116.5789 116.8355 116.9504 117.1017 117.2635 117.4363 117.4532 117.5775 117.6489 117.7433 117.8173 118.0111 118.1517 118.3243 118.4058 118.5161 118.6136 118.7040 118.7778 119.0239 119.1595 119.2880 119.3473 119.4719 119.5409 119.8079 119.8924 120.0947 120.2154 120.4009 120.5330 120.6043 120.7897 120.8829 121.1912 121.2298 121.4144 121.7057 121.7448 121.9681 122.0495 122.1471 122.4757 122.6533 122.7638 122.9469 123.1559 123.4700 123.7123 124.2143 124.4156 124.6682 125.0310 125.2173 125.4338 125.5190 125.8877 126.1211 126.3887 126.4819 126.6693 126.8224 126.8464 127.1748 127.8003 127.9832 128.0745 128.4310 128.6770 128.7499 129.0723 129.1623 129.2112 129.4540 129.6279 129.9871 130.0246 130.3246 130.4812 130.5882 130.7519 130.8984 131.0383 131.1688 131.3505 131.5026 131.5238 131.8852 131.9507 132.3142 132.4521 132.6459 132.7018 133.0557 133.2233 133.3634 133.4717 133.5793 133.6344 134.1710 134.3069 134.6026 134.7862 134.9652 135.2072 135.2367 135.4903 135.5763 135.8532 136.0883 136.6124 136.7355 137.0062 137.1722 137.3936 137.6684 137.9097 138.2864 138.4525 138.8607 139.0433 139.1368 139.6789 139.8155 139.9084 140.4643 140.9654 141.1732 141.3999 141.6356 141.8585 142.0150 142.2014 143.1407 143.3047 143.7418 144.0160 144.2800 144.4573 144.6811 144.9224 144.9419 145.1937 145.2979 145.4008 145.4320 145.6252 145.9664 146.2042 146.2895 146.4139 146.6127 146.8346 146.8954 147.1456 147.3884 147.6545 147.8428 148.0981 148.2136 148.5699 148.8018 148.9538 149.1402 149.3404 149.5822 149.7233 149.8572 150.2015 150.4135 150.6466 150.7220 150.9590 151.0691 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