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:-2.1411,.1369,.2605;-.7307,-.4793,-.2103;-3.0366,-.1682,-1.022;-2.6542,-.9628,1.2896;-2.1218,1.5287,.7282;3.3411,-.628,1.0705;3.8264,.2336,-.9566;.4913,-.2923,.3931;1.5364,-.2975,-.4393;2.956,-.2415,-.019;.4911,-.1404,1.8729;5.2476,.1465,-.7223;3.4348,.8913,-2.1791;-3.0655,.7648,-2.0965;-3.7811,-.669,2.111;1.3173,-.4094,-1.4938;-.0485,.7615,2.1665;-.0059,-.9932,2.3382;1.5032,-.0889,2.255;5.4476,-.4992,.1263;5.7474,-.2653,-1.602;5.6798,1.1295,-.516;4.1331,1.7029,-2.3891;3.4419,.2172,-3.0416;2.4482,1.3399,-2.0955;-3.2673,1.7768,-1.7451;-3.8632,.4522,-2.7657;-2.1233,.7597,-2.6472;-3.6269,.2431,2.6877;-3.9016,-1.5082,2.791;-4.6895,-.566,1.5155; 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 1227.9244785504 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 5.320e-05 Time for diagonalization 0.198 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.297 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:-2.1411,.1369,.2605;-.7307,-.4793,-.2103;-3.0366,-.1682,-1.022;-2.6542,-.9628,1.2896;-2.1218,1.5287,.7282;3.3411,-.628,1.0705;3.8264,.2336,-.9566;.4913,-.2923,.3931;1.5364,-.2975,-.4393;2.956,-.2415,-.019;.4911,-.1404,1.8729;5.2476,.1465,-.7223;3.4348,.8913,-2.1791;-3.0655,.7648,-2.0965;-3.7811,-.669,2.111;1.3173,-.4094,-1.4938;-.0485,.7615,2.1665;-.0059,-.9932,2.3382;1.5032,-.0889,2.255;5.4476,-.4992,.1263;5.7474,-.2653,-1.602;5.6798,1.1295,-.516;4.1331,1.7029,-2.3891;3.4419,.2172,-3.0416;2.4482,1.3399,-2.0955;-3.2673,1.7768,-1.7451;-3.8632,.4522,-2.7657;-2.1233,.7597,-2.6472;-3.6269,.2431,2.6877;-3.9016,-1.5082,2.791;-4.6895,-.566,1.5155; 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:-2.1411,.1369,.2605;-.7307,-.4793,-.2103;-3.0366,-.1682,-1.022;-2.6542,-.9628,1.2896;-2.1218,1.5287,.7282;3.3411,-.628,1.0705;3.8264,.2336,-.9566;.4913,-.2923,.3931;1.5364,-.2975,-.4393;2.956,-.2415,-.019;.4911,-.1404,1.8729;5.2476,.1465,-.7223;3.4348,.8913,-2.1791;-3.0655,.7648,-2.0965;-3.7811,-.669,2.111;1.3173,-.4094,-1.4938;-.0485,.7615,2.1665;-.0059,-.9932,2.3382;1.5032,-.0889,2.255;5.4476,-.4992,.1263;5.7474,-.2653,-1.602;5.6798,1.1295,-.516;4.1331,1.7029,-2.3891;3.4419,.2172,-3.0416;2.4482,1.3399,-2.0955;-3.2673,1.7768,-1.7451;-3.8632,.4522,-2.7657;-2.1233,.7597,-2.6472;-3.6269,.2431,2.6877;-3.9016,-1.5082,2.791;-4.6895,-.566,1.5155; -1086.91249455 1227.92447855 -2314.83697310 -3930.52773116 1615.69075806 -2169.86174878 1082.94925424 2.00365967 62.999961506808 62.999961506808 125.999923013616 -86.059878460250 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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20.1933 20.3306 20.6672 20.9274 21.0063 21.4004 21.6029 21.8013 22.0122 22.5911 22.8120 23.2718 23.3871 23.6737 23.8365 24.0794 24.2622 24.4032 24.5169 24.6737 24.9386 25.1495 25.3500 25.6677 26.0047 26.1920 26.5447 26.6973 26.7256 27.2253 27.3076 27.5143 27.7101 27.9052 27.9840 28.2496 28.5182 28.5615 28.9040 29.1954 29.4079 29.4502 29.5656 29.7772 29.9696 30.1670 30.1918 30.5719 30.8337 30.9254 31.1345 31.1655 31.4565 31.5318 31.7277 31.9611 32.1166 32.2338 32.7470 32.9743 33.1796 33.3742 33.5258 34.0376 34.4162 34.6837 34.8295 34.9575 35.1362 35.3609 35.7747 36.2409 36.3439 37.0493 37.1438 37.2732 37.6593 37.7577 37.9480 38.5003 38.9907 39.0524 39.1842 39.5021 39.5735 39.8627 40.2495 40.2962 40.4755 40.6973 40.9638 41.0122 41.1414 41.3029 41.4728 41.7243 41.9125 42.0741 42.3563 42.3955 42.6544 42.6714 42.8802 42.9801 43.1119 43.2506 43.4973 43.8149 43.9773 44.2623 44.4261 44.7456 44.9693 45.1892 45.5069 45.6718 45.8638 46.8296 47.3088 47.6384 47.6887 47.7547 48.1352 48.5963 48.8729 49.3714 49.5569 49.9455 50.1690 50.7377 50.9144 51.3972 51.9007 52.3968 52.7404 52.9356 53.5121 53.7249 53.8495 54.4008 54.6498 54.7611 55.3152 55.6108 55.8919 56.3516 56.6058 57.1827 57.6238 58.4523 58.7260 58.9195 59.3700 60.3490 60.4838 61.0511 61.3175 61.4130 61.7193 62.4134 62.6966 62.7533 63.1741 63.2813 63.4904 64.0537 64.7317 64.9522 65.2395 65.2945 65.6816 66.0018 66.6350 67.6693 68.3534 68.7123 69.1509 69.7041 70.1245 70.2633 70.6576 71.2380 71.3827 71.6445 71.7981 72.0282 72.2434 72.6573 72.7562 72.9638 73.7536 74.0583 74.3105 74.3730 74.9083 75.1545 75.8249 76.1930 76.9728 77.0696 77.2143 77.6305 77.8743 78.0891 78.2520 78.3863 78.4197 78.6625 79.0940 79.3491 79.4338 79.8528 80.1728 80.3686 80.3934 80.6184 80.8807 81.0092 81.1653 81.4633 81.7219 81.8464 82.0501 82.2581 82.3270 82.4422 82.6169 82.9260 83.3342 83.4557 83.7286 83.9373 84.0519 84.3580 84.5684 84.9327 85.0897 85.2999 85.6940 85.8552 86.0831 86.2202 86.5841 86.6097 86.8451 86.9675 87.4311 87.6854 87.9086 87.9721 88.4954 88.5520 88.9877 89.2007 89.4707 89.9089 90.0706 90.4024 90.5719 90.6651 91.2046 91.6142 91.8926 92.1512 92.7408 92.9600 93.1046 93.3179 93.4880 93.6917 93.9327 94.2634 94.8906 95.1755 95.5104 95.6539 95.9002 96.2097 96.3455 96.6212 96.8856 97.0230 97.1532 97.4805 97.5986 97.6617 97.7880 97.9099 98.4313 98.5778 98.8987 99.3038 99.6099 99.9854 100.0982 100.1810 100.6054 100.6725 100.7487 100.9537 101.3339 101.6474 101.7626 101.8136 102.2205 102.5028 102.8156 103.4223 103.7905 104.2111 104.7324 104.8935 105.7226 105.8174 105.9316 106.1204 106.5308 106.8911 107.0514 107.3176 107.4250 107.6297 107.7449 108.0132 108.6778 108.8800 109.1827 109.4982 109.8604 110.3139 110.7125 111.2742 111.4497 111.4936 111.8589 112.1132 112.2683 112.3697 112.7467 112.8232 113.1744 113.8105 113.8543 114.3615 114.5772 114.7511 115.1416 115.2596 115.7734 115.9508 116.0746 116.2062 116.4952 116.6196 116.8243 117.0363 117.4142 117.6266 117.7195 118.1176 118.2367 118.3100 118.5384 119.2678 119.7292 120.1307 120.6083 121.3589 122.1359 122.5142 122.7878 123.9445 124.1761 124.3989 124.9657 125.0463 125.6928 125.8008 125.8923 126.4679 126.5919 127.0267 127.1072 127.8472 128.6217 129.8904 130.7292 131.0242 131.7733 132.3875 132.5922 132.7338 132.8376 133.3732 134.0161 135.6236 135.9002 136.1732 136.2923 137.0341 137.0481 137.2808 137.8537 138.0729 138.2810 138.5719 138.7655 138.8505 139.2448 139.5584 139.8795 140.4380 141.0798 141.3010 141.4595 141.7496 141.8642 142.3962 142.8159 142.8910 143.3224 143.5797 143.7558 143.8926 144.2255 144.3543 144.4826 144.7341 144.9877 145.4179 145.7308 145.7822 145.9976 146.1756 146.3872 146.7588 146.7855 147.0098 147.1692 147.3725 147.7734 147.9742 148.1069 148.8191 148.9096 149.0690 149.2521 149.5946 150.0067 150.5160 150.7171 150.8532 151.1188 151.4896 151.5505 151.8347 152.3453 152.5873 152.8142 153.0019 153.2552 153.6311 153.8872 154.7876 154.8498 155.1574 155.2018 155.8205 155.8911 156.2019 156.4860 156.7193 156.8542 157.4602 158.3808 159.3465 159.5337 161.1420 162.0865 162.4434 163.5172 163.6351 164.0464 164.1087 165.2788 168.1442 168.5961 169.0596 169.8667 170.6340 171.4837 172.0096 175.3852 176.5654 176.8941 176.9828 178.7930 179.9020 180.5363 180.9723 182.3954 182.7646 183.8388 184.5678 185.8590 185.9546 187.5259 189.8024 190.0231 190.4137 190.6931 191.2238 191.4912 192.3516 193.1300 196.7968 197.1928 198.7168 198.9783 200.5062 201.1010 202.3540 202.8117 230.3826 231.8313 238.7469 469.9611 620.6495 638.9575 641.8001 642.2014 642.2584 646.6751 647.3675 648.9229 901.5314 1193.8210 1199.3925 1200.7351 1202.1564 1206.5855 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 0.879420 -0.306569 -0.330527 -0.326693 -0.516413 -0.440776 -0.134757 0.216669 -0.254651 0.338890 -0.261763 -0.172039 -0.200916 -0.126278 -0.128714 0.114558 0.111900 0.103847 0.121712 0.115482 0.095697 0.094357 0.095497 0.111395 0.109651 0.119897 0.115025 0.106405 0.120703 0.117397 0.111593 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 14.1206 8.3066 8.3305 8.3267 8.5164 8.4408 7.1348 5.7833 6.2547 5.6611 6.2618 6.1720 6.2009 6.1263 6.1287 0.8854 0.8881 0.8962 0.8783 0.8845 0.9043 0.9056 0.9045 0.8886 0.8903 0.8801 0.8850 0.8936 0.8793 0.8826 0.8884 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 0.8794 -0.3066 -0.3305 -0.3267 -0.5164 -0.4408 -0.1348 0.2167 -0.2547 0.3389 -0.2618 -0.1720 -0.2009 -0.1263 -0.1287 0.1146 0.1119 0.1038 0.1217 0.1155 0.0957 0.0944 0.0955 0.1114 0.1097 0.1199 0.1150 0.1064 0.1207 0.1174 0.1116 5.6448 2.1690 2.1200 2.1008 2.0785 2.0623 3.1272 3.8187 3.7891 4.1871 3.8988 3.8941 3.9178 3.8750 3.8694 1.0192 1.0141 1.0070 1.0394 1.0282 0.9888 0.9906 0.9940 0.9826 0.9953 0.9950 0.9903 0.9891 0.9942 0.9904 0.9911 5.6448 2.1690 2.1200 2.1008 2.0785 2.0623 3.1272 3.8187 3.7891 4.1871 3.8988 3.8941 3.9178 3.8750 3.8694 1.0192 1.0141 1.0070 1.0394 1.0282 0.9888 0.9906 0.9940 0.9826 0.9953 0.9950 0.9903 0.9891 0.9942 0.9904 0.9911 -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 1.1273 1.2068 1.1811 1.9900 0.9997 0.8977 0.8931 1.8929 1.2626 0.9196 0.9359 1.7798 0.9524 1.0075 0.9698 0.9714 0.9786 0.9771 0.9789 0.9831 0.9836 0.9804 0.9823 0.9824 0.9769 0.9807 0.9793 0.9756 0.9799 0.9794 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 -0.011871966 -1086.924366511974 9.53600 -10.14901 -0.61302 3.53944 -3.33100 0.20844 -4.76933 3.55755 -1.21178 1.37391 3.49221