Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.8146,.2731,-.0442;-1.0331,-1.1349,.0006;-3.3163,-.2138,-.254;-1.8223,.68,1.4942;-1.3046,1.267,-.9994;3.281,-1.4849,.3019;3.264,.7587,.0247;.3299,-1.2757,-.1486;1.1764,-.375,.3481;2.654,-.4454,.2124;.6492,-2.5103,-.9134;4.7038,.8414,.0448;2.5811,1.9649,-.3809;-3.7879,-.5258,-1.5598;-2.3381,1.947,1.8889;.7856,.4672,.9049;1.7186,-2.6566,-1.0111;.2341,-3.3814,-.4031;.195,-2.4682,-1.9052;5.0151,1.7225,.6098;5.1257,-.0419,.5135;5.1167,.9253,-.9648;1.5446,1.7763,-.649;2.6066,2.7285,.4019;3.0672,2.3832,-1.2657;-3.3451,-1.4541,-1.9246;-3.5726,.2758,-2.2667;-4.8644,-.6575,-1.4846;-1.8818,2.7599,1.3229;-2.1023,2.0694,2.943;-3.4211,1.9868,1.7634; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1254.4561161099 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 5.958e-05 Time for diagonalization 0.197 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.322 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.8146,.2731,-.0442;-1.0331,-1.1349,.0006;-3.3163,-.2138,-.254;-1.8223,.68,1.4942;-1.3046,1.267,-.9994;3.281,-1.4849,.3019;3.264,.7587,.0247;.3299,-1.2757,-.1486;1.1764,-.375,.3481;2.654,-.4454,.2124;.6492,-2.5103,-.9134;4.7038,.8414,.0448;2.5811,1.9649,-.3809;-3.7879,-.5258,-1.5598;-2.3381,1.947,1.8889;.7856,.4672,.9049;1.7186,-2.6566,-1.0111;.2341,-3.3814,-.4031;.195,-2.4682,-1.9052;5.0151,1.7225,.6098;5.1257,-.0419,.5135;5.1167,.9253,-.9648;1.5446,1.7763,-.649;2.6066,2.7285,.4019;3.0672,2.3832,-1.2657;-3.3451,-1.4541,-1.9246;-3.5726,.2758,-2.2667;-4.8644,-.6575,-1.4846;-1.8818,2.7599,1.3229;-2.1023,2.0694,2.943;-3.4211,1.9868,1.7634; 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 4 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-1.8146,.2731,-.0442;-1.0331,-1.1349,.0006;-3.3163,-.2138,-.254;-1.8223,.68,1.4942;-1.3046,1.267,-.9994;3.281,-1.4849,.3019;3.264,.7587,.0247;.3299,-1.2757,-.1486;1.1764,-.375,.3481;2.654,-.4454,.2124;.6492,-2.5103,-.9134;4.7038,.8414,.0448;2.5811,1.9649,-.3809;-3.7879,-.5258,-1.5598;-2.3381,1.947,1.8889;.7856,.4672,.9049;1.7186,-2.6566,-1.0111;.2341,-3.3814,-.4031;.195,-2.4682,-1.9052;5.0151,1.7225,.6098;5.1257,-.0419,.5135;5.1167,.9253,-.9648;1.5446,1.7763,-.649;2.6066,2.7285,.4019;3.0672,2.3832,-1.2657;-3.3451,-1.4541,-1.9246;-3.5726,.2758,-2.2667;-4.8644,-.6575,-1.4846;-1.8818,2.7599,1.3229;-2.1023,2.0694,2.943;-3.4211,1.9868,1.7634; -1086.91346856 1254.45611611 -2341.36958467 -3983.56791700 1642.19833234 -2169.85638166 1082.94291311 2.00366645 63.000037227765 63.000037227765 126.000074455531 -86.057139936331 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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49.0875 49.8759 50.0055 50.0461 50.4063 50.7142 51.4936 51.8814 52.4882 52.8435 53.2077 53.3283 53.7745 53.9783 54.4665 54.6075 54.9164 55.1037 55.5478 55.9363 56.6810 56.9799 57.6080 57.9372 58.0423 58.8137 59.0881 59.4950 60.2609 60.6198 61.1905 61.3437 61.5907 61.6766 62.1532 62.4230 62.6109 63.0461 63.2232 63.8390 64.1368 64.6393 65.0519 65.3543 65.8150 65.9571 66.1899 66.3194 67.3196 68.0454 68.5027 69.0382 69.1699 69.6864 70.8703 71.0617 71.2278 71.5145 71.5857 71.8053 71.9286 72.0309 72.4673 72.6558 73.4785 73.8990 74.1580 74.2841 74.8087 75.1485 75.2969 75.6417 76.7296 76.9289 77.1238 77.2359 77.4696 77.8216 78.2395 78.2994 78.3960 78.5692 78.8285 78.9463 79.2274 79.5338 79.8947 80.1665 80.3675 80.4277 80.5694 80.8815 81.1705 81.2510 81.5206 81.7283 81.8262 81.9440 82.1825 82.3002 82.6748 82.7804 82.9655 83.3105 83.4771 83.5952 83.6992 84.0370 84.1135 84.4138 84.6942 84.9471 85.1472 85.4141 85.6962 85.7641 85.9908 86.4546 86.6815 86.8835 86.9500 87.2760 87.5468 87.6680 88.0999 88.5214 88.7828 88.8829 89.1647 89.7332 89.9121 90.0396 90.2807 90.4252 91.0400 91.4089 91.9200 92.1872 92.6415 92.7102 92.8936 93.1027 93.4467 93.6210 93.7412 94.2890 94.4907 94.6471 95.0251 95.3880 95.4577 95.8516 96.1807 96.3325 96.5000 96.8893 97.0844 97.1320 97.2891 97.4540 97.5755 97.9350 98.2323 98.5804 98.8061 99.1326 99.2304 99.4996 99.7379 100.0030 100.5273 100.6935 100.8055 100.8792 100.9071 101.4137 101.5879 101.7488 101.9038 102.2456 102.4284 102.6878 103.2304 104.0898 104.2628 104.7024 104.8580 105.4688 105.7371 105.8402 106.5534 106.6907 106.7727 106.9043 107.2421 107.3400 107.5542 107.7207 108.3178 108.6007 108.9316 109.3737 109.6149 109.8177 110.1133 110.5742 111.2033 111.5175 111.9768 112.1487 112.1878 112.2857 112.4813 112.6876 113.2608 113.5433 113.8322 114.0966 114.3923 114.6184 114.7176 114.8458 115.0821 115.4587 115.7357 116.0389 116.2326 116.2989 116.6132 116.8358 117.0313 117.1539 117.4261 117.9745 118.0735 118.1985 118.2534 118.6966 119.1348 119.6491 119.9774 120.6328 121.0814 121.7465 122.9707 123.2331 123.7860 124.0154 124.3483 124.4425 124.9274 125.3027 125.9320 126.1158 126.5031 126.5962 126.9243 127.8242 128.2378 128.3631 129.9395 130.8330 131.2149 131.6523 131.9050 132.3215 132.7061 132.8243 133.1652 134.2821 135.3033 135.9661 136.0950 136.1958 136.7645 137.0853 137.1967 137.7214 138.0300 138.2606 138.7190 138.9703 139.0830 139.2091 139.4718 139.6909 140.2775 140.9872 141.2332 141.5463 141.6237 142.1321 142.6524 142.7110 142.9034 143.2941 143.4857 143.7301 143.8253 144.0917 144.1889 144.4128 144.7151 144.9479 145.2047 145.4874 145.5865 145.9336 146.0814 146.3829 146.5226 146.6488 146.9130 147.2287 147.2835 147.6814 147.9940 148.3019 148.6059 148.7600 148.8923 149.3489 149.4630 149.8146 150.1525 150.7223 150.8988 151.1027 151.3461 151.4938 151.8652 152.1039 152.7960 152.8887 153.0509 153.2242 153.5106 154.6550 154.6596 155.1019 155.2445 155.6120 155.8433 156.1211 156.2626 156.4623 156.8268 157.0213 157.3493 158.1934 158.9343 159.8922 161.0252 162.1117 162.2527 163.1152 163.4815 163.8947 164.2203 165.0070 168.0492 168.4599 169.0044 169.4326 171.4117 171.5744 173.1754 174.8212 176.5848 176.7026 177.1323 178.4321 179.8022 180.5192 181.1008 182.4366 182.9681 183.5327 184.4481 185.5584 186.1175 187.5957 189.7816 190.0155 190.1779 190.6620 191.0342 191.7816 192.4764 193.2603 196.6888 197.1240 198.0164 198.3652 200.7134 201.6734 202.2813 202.6446 230.1278 231.6536 238.5826 469.6422 621.1583 638.3685 641.4342 642.2344 642.3388 646.8295 647.0942 648.5327 901.1787 1194.4472 1199.3334 1200.7697 1202.3594 1206.0491 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.875681 -0.326378 -0.330471 -0.325393 -0.512290 -0.429224 -0.138510 0.235371 -0.224386 0.304699 -0.225942 -0.170913 -0.183120 -0.127782 -0.132481 0.108622 0.109409 0.093629 0.087396 0.092664 0.113631 0.096460 0.122202 0.099379 0.091348 0.109583 0.119259 0.115381 0.117187 0.118409 0.116581 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.1243 8.3264 8.3305 8.3254 8.5123 8.4292 7.1385 5.7646 6.2244 5.6953 6.2259 6.1709 6.1831 6.1278 6.1325 0.8914 0.8906 0.9064 0.9126 0.9073 0.8864 0.9035 0.8778 0.9006 0.9087 0.8904 0.8807 0.8846 0.8828 0.8816 0.8834 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 0.8757 -0.3264 -0.3305 -0.3254 -0.5123 -0.4292 -0.1385 0.2354 -0.2244 0.3047 -0.2259 -0.1709 -0.1831 -0.1278 -0.1325 0.1086 0.1094 0.0936 0.0874 0.0927 0.1136 0.0965 0.1222 0.0994 0.0913 0.1096 0.1193 0.1154 0.1172 0.1184 0.1166 5.6431 2.1651 2.1240 2.0985 2.0784 2.0728 3.1232 3.7997 3.8537 4.2087 3.9583 3.8986 3.9006 3.8723 3.8651 1.0209 1.0339 1.0044 1.0033 0.9909 1.0250 0.9917 1.0121 0.9874 0.9933 0.9894 0.9943 0.9905 0.9941 0.9898 0.9922 5.6431 2.1651 2.1240 2.0985 2.0784 2.0728 3.1232 3.7997 3.8537 4.2087 3.9583 3.8986 3.9006 3.8723 3.8651 1.0209 1.0339 1.0044 1.0033 0.9909 1.0250 0.9917 1.0121 0.9874 0.9933 0.9894 0.9943 0.9905 0.9941 0.9898 0.9922 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1246 1.2068 1.1751 1.9985 0.9638 0.8979 0.8931 1.9171 1.2557 0.9266 0.9319 1.8087 0.9690 1.0071 0.9568 0.9911 0.9765 0.9783 0.9809 0.9797 0.9850 0.9743 0.9852 0.9790 0.9791 0.9763 0.9806 0.9744 0.9798 0.9800 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012697698 -1086.926166254282 7.39377 -8.43963 -1.04586 5.37509 -4.40601 0.96907 -3.04384 2.91896 -0.12489 1.43127 3.63800