Orca 5.0.3 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 S O O N 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 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:11,12,15,13,8,9,5,6,10,7,14,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s6;s2s8s9;s5;s6;s1;s2s3s4;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s15;/rC:3.6416,-.0167,.0662;-2.2156,-.0699,.8514;-2.7564,.2959,-1.3224;-4.3423,.1148,.3005;1.1311,1.098,-.0909;1.2547,-1.1575,.8179;1.877,-.0311,.2693;-.2467,1.0808,.0826;-.1264,-1.1491,.974;-.8645,-.0399,.6065;1.7836,2.3245,-.6575;2.0387,-2.3674,1.2352;3.7646,-.6859,-1.6149;-3.0818,.1299,-.1794;-5.4931,.2138,-.5583;-.8306,1.9486,-.193;-.6322,-2.0111,1.3908;1.0452,3.1009,-.8523;2.5331,2.7288,.0219;2.2944,2.1124,-1.5972;1.3803,-3.1395,1.6313;2.5929,-2.7995,.4015;2.7718,-2.1206,2.0025;3.2504,-.05,-2.333;3.3567,-1.6934,-1.6719;4.8217,-.7218,-1.8738;-4.4769,-.109,1.2708;-5.8911,-.7637,-.8393;-5.2243,.7439,-1.4678;-6.2795,.776,-.0572; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1096.9751258064 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 4.507e-06 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.283 sec 16 8 8 7 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 1 210.18819999999994 AuxInfo=1/0/N:11,12,15,13,8,9,5,6,10,7,14,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s6;s2s8s9;s5;s6;s1;s2s3s4;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s15;/rC:3.6416,-.0167,.0662;-2.2156,-.0699,.8514;-2.7564,.2959,-1.3224;-4.3423,.1148,.3005;1.1311,1.098,-.0909;1.2547,-1.1575,.8179;1.877,-.0311,.2693;-.2467,1.0808,.0826;-.1264,-1.1491,.974;-.8645,-.0399,.6065;1.7836,2.3245,-.6575;2.0387,-2.3674,1.2352;3.7646,-.6859,-1.6149;-3.0818,.1299,-.1794;-5.4931,.2138,-.5583;-.8306,1.9486,-.193;-.6322,-2.0111,1.3908;1.0452,3.1009,-.8523;2.5331,2.7288,.0219;2.2944,2.1124,-1.5972;1.3803,-3.1395,1.6313;2.5929,-2.7995,.4015;2.7718,-2.1206,2.0025;3.2504,-.05,-2.333;3.3567,-1.6934,-1.6719;4.8217,-.7218,-1.8738;-4.4769,-.109,1.2708;-5.8911,-.7637,-.8393;-5.2243,.7439,-1.4678;-6.2795,.776,-.0572; 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 4 210.18819999999994 AuxInfo=1/0/N:11,12,15,13,8,9,5,6,10,7,14,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s5;s6;s2s8s9;s5;s6;s1;s2s3s4;s4;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s15;/rC:3.6416,-.0167,.0662;-2.2156,-.0699,.8514;-2.7564,.2959,-1.3224;-4.3423,.1148,.3005;1.1311,1.098,-.0909;1.2547,-1.1575,.8179;1.877,-.0311,.2693;-.2467,1.0808,.0826;-.1264,-1.1491,.974;-.8645,-.0399,.6065;1.7836,2.3245,-.6575;2.0387,-2.3674,1.2352;3.7646,-.6859,-1.6149;-3.0818,.1299,-.1794;-5.4931,.2138,-.5583;-.8306,1.9486,-.193;-.6322,-2.0111,1.3908;1.0452,3.1009,-.8523;2.5331,2.7288,.0219;2.2944,2.1124,-1.5972;1.3803,-3.1395,1.6313;2.5929,-2.7995,.4015;2.7718,-2.1206,2.0025;3.2504,-.05,-2.333;3.3567,-1.6934,-1.6719;4.8217,-.7218,-1.8738;-4.4769,-.109,1.2708;-5.8911,-.7637,-.8393;-5.2243,.7439,-1.4678;-6.2795,.776,-.0572; -1031.69643968 1096.97512581 -2128.67156548 -3589.60397616 1460.93241067 -2059.97596647 1028.27952679 2.00332294 59.999984180107 59.999984180107 119.999968360215 -80.636691499646 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 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-14.3662 -14.1898 -14.1590 -13.8109 -13.7853 -13.6949 -13.4725 -13.2289 -12.8897 -12.5203 -12.2730 -11.9821 -11.2305 -10.9143 -10.4671 -9.8176 -8.9454 -8.7295 -8.5309 1.3615 1.8686 3.0787 3.1684 3.4802 3.7009 3.8435 3.8981 4.1174 4.5925 4.6475 4.8144 4.9679 5.3952 5.4690 5.4817 5.6167 5.6693 5.8449 6.0453 6.0931 6.2492 6.3097 6.7483 6.9288 7.0676 7.4787 7.7547 7.9105 7.9404 7.9941 8.0534 8.2874 8.5581 8.6968 8.8154 9.2318 9.3763 9.5130 9.7326 9.9950 10.2064 10.3121 10.3347 10.5026 10.6270 10.8604 10.9837 11.3071 11.4630 11.7927 11.9253 12.0173 12.1963 12.4076 12.5731 12.6469 12.8086 13.0815 13.2623 13.3569 13.5108 13.6680 13.7712 13.9147 14.1026 14.2414 14.3298 14.4934 14.6528 14.9128 15.0392 15.1905 15.2880 15.4655 15.5253 15.6312 15.7717 15.9029 16.0473 16.0928 16.2028 16.3324 16.5382 16.7312 17.0706 17.1410 17.1987 17.4405 17.7127 17.8055 18.3621 18.4689 19.0454 19.1531 19.3369 19.7138 19.9003 20.1776 20.2486 20.4732 20.8673 21.0188 21.1417 21.3501 21.8018 22.1319 22.2166 22.4330 22.5155 22.8364 23.1156 23.2478 23.5664 23.7270 23.8533 24.0334 24.4283 24.6594 24.7467 25.3763 25.6287 25.7433 26.1075 26.4651 26.5929 26.7266 27.1250 27.1794 27.2453 27.4510 27.5953 27.8836 28.0082 28.1802 28.2693 28.5039 28.6979 28.8367 29.0542 29.1724 29.4188 29.7549 29.8468 30.0942 30.1518 30.2181 30.6066 30.6944 30.9910 31.2335 31.4404 31.8691 32.0273 32.1412 32.4666 32.7972 32.8387 33.0311 33.2699 33.7096 33.9055 34.2966 34.7205 35.0871 35.2046 35.3664 35.4618 35.7564 36.1728 36.5179 36.7431 36.9401 37.0231 37.3520 37.4185 37.5789 38.3492 38.5403 38.6426 38.9355 39.2991 39.4009 39.6589 40.2141 40.5099 40.6483 40.7013 40.8294 41.0713 41.3013 41.4874 41.6949 41.7896 42.1908 42.2686 42.3987 42.5537 42.7488 43.1017 43.2220 43.4466 43.5433 43.6827 43.6946 43.7711 43.9149 43.9809 44.1636 44.4875 44.8579 44.9834 45.1029 45.3956 45.9150 46.0930 46.5565 46.8561 47.0200 47.1552 47.2902 47.4495 47.8528 48.2566 48.3916 48.4681 48.7254 49.0027 49.3997 49.5845 50.2898 50.3314 51.1464 51.3061 51.6053 51.9344 52.0261 52.9650 53.1184 53.4280 53.6439 54.3864 54.8134 55.2255 55.7673 55.8825 56.2371 56.5093 56.5687 57.1754 57.4739 57.8387 58.1001 58.4209 58.9300 59.4647 59.8557 60.2302 60.3275 60.9381 61.1218 61.6556 61.9386 62.4991 63.1221 63.6455 64.2606 64.3496 64.5797 64.9047 65.3633 65.4304 66.0249 66.5075 66.5787 67.1835 67.5024 67.8570 68.8125 69.0317 69.6806 70.9041 71.1302 71.3504 71.5690 71.7735 71.9373 72.1309 72.3494 72.4139 73.1709 73.4324 73.5964 73.7999 74.3065 74.8507 75.5632 75.6890 76.1851 76.3539 77.1782 77.3692 77.6002 77.8001 78.0987 78.4328 78.6066 78.9962 79.1309 79.2981 79.5259 79.6450 80.2372 80.4889 80.6674 80.7918 80.9304 81.0154 81.4427 81.4506 81.5559 81.6976 81.8323 81.9127 82.1764 82.2237 82.3267 82.6339 82.7446 83.0744 83.1831 83.6767 83.9276 84.0208 84.1005 84.3666 84.4912 84.7851 84.9746 85.2423 85.4379 85.8686 86.0912 86.1526 86.2407 86.5854 86.9434 87.1571 87.4803 87.5896 88.0849 88.3036 88.7439 88.8708 89.0143 89.0863 89.5469 89.6709 89.9176 90.1345 90.2747 90.5016 90.6107 91.0544 91.4531 91.5537 91.6711 91.8417 92.1941 92.4712 92.7637 93.1912 93.3884 93.5058 93.8539 94.2095 94.5209 94.6829 94.8698 95.1539 95.1821 95.3025 95.4654 95.9174 96.3420 96.4331 96.6742 96.9908 97.1956 97.6418 97.8340 97.9852 98.0854 98.2834 98.4087 98.5575 98.7184 98.9275 99.1216 99.4661 99.6231 99.7349 99.7869 100.0435 100.3152 100.3852 100.6208 100.7207 101.0266 101.1595 101.3041 101.5330 101.9060 102.4316 102.7052 103.0568 103.4569 103.7006 104.0720 104.3496 104.5571 105.3232 105.8058 105.8989 106.0839 106.3706 106.8081 107.1125 107.4224 107.5388 107.6153 108.0091 108.3917 108.7541 108.9217 109.0676 109.2440 109.5139 109.7542 109.9162 110.6912 110.9427 111.1712 111.3659 111.5234 112.3273 112.4592 112.6374 112.8568 113.1267 113.3050 113.4722 113.8671 113.8858 114.1457 114.3600 114.5145 114.7905 114.9374 115.1257 115.3144 115.4027 115.5742 115.7280 116.1476 116.2419 116.6013 116.6323 117.1216 117.2464 117.4022 117.9045 118.1502 118.5302 118.7171 118.8088 118.9005 119.1213 119.5214 120.1082 120.2452 120.7545 121.3074 122.1893 122.6821 122.9843 123.0640 123.3655 123.9049 124.0160 124.9658 125.3612 125.6698 125.8139 126.6040 127.0577 127.3488 127.4340 127.6284 128.0875 128.2277 128.5838 128.9237 129.7643 130.1588 131.2381 131.4394 131.8787 132.2279 132.5742 132.8199 133.0539 133.7910 134.5657 135.7180 135.7508 136.2051 136.5647 137.3090 137.4405 138.0159 138.9716 139.2238 139.9370 140.6549 141.0860 141.2950 141.4372 141.5118 141.8679 142.5812 142.7643 143.0390 143.2462 143.5197 144.0832 144.3107 144.4576 144.6587 145.0133 145.8748 146.0076 146.0776 146.5953 146.9412 147.2407 147.5555 147.9351 148.0808 148.3146 148.5076 148.7874 149.0865 149.2223 149.6604 149.7994 150.0020 150.2379 150.6718 151.1758 151.9303 152.7927 153.2999 153.8941 154.2891 154.4519 154.6247 154.8281 155.1952 155.3392 155.6271 156.1894 156.6774 156.8689 156.9647 158.0950 158.2612 159.3521 159.8785 161.1476 163.2901 163.8852 164.5118 167.2371 169.6917 170.6660 172.4614 174.2078 177.3060 178.9828 179.6049 180.2669 181.3715 184.3955 186.2844 186.9769 188.6510 188.7101 189.8830 192.5994 192.7602 192.9037 194.6988 197.4765 198.4613 201.2506 205.5723 207.2611 251.6989 257.5624 263.8417 549.8248 611.3363 631.0386 632.7270 633.1398 637.5537 639.4400 644.1711 645.7176 648.0774 648.6329 654.1119 899.5365 1197.9073 1212.3999 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 S O O N 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 -0.111404 -0.332648 -0.389204 -0.238883 0.089827 0.102169 -0.187681 -0.128578 -0.208563 0.282933 -0.206037 -0.208068 -0.269544 0.445582 -0.146709 0.093872 0.099786 0.079495 0.102048 0.088117 0.078569 0.088360 0.103691 0.103413 0.101120 0.115047 0.142740 0.102111 0.110597 0.097841 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 S O O N 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 16.1114 8.3326 8.3892 7.2389 5.9102 5.8978 6.1877 6.1286 6.2086 5.7171 6.2060 6.2081 6.2695 5.5544 6.1467 0.9061 0.9002 0.9205 0.8980 0.9119 0.9214 0.9116 0.8963 0.8966 0.8989 0.8850 0.8573 0.8979 0.8894 0.9022 16.0000 8.0000 8.0000 7.0000 6.0000 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 -0.1114 -0.3326 -0.3892 -0.2389 0.0898 0.1022 -0.1877 -0.1286 -0.2086 0.2829 -0.2060 -0.2081 -0.2695 0.4456 -0.1467 0.0939 0.0998 0.0795 0.1020 0.0881 0.0786 0.0884 0.1037 0.1034 0.1011 0.1150 0.1427 0.1021 0.1106 0.0978 2.2441 2.0675 2.1316 3.1578 3.6569 3.6420 3.9659 4.0285 4.0988 3.8468 3.9201 3.9211 3.9939 4.3297 3.8978 1.0240 1.0197 1.0099 1.0016 0.9979 1.0081 0.9980 1.0010 0.9978 0.9979 1.0021 1.0330 0.9892 1.0144 0.9956 2.2441 2.0675 2.1316 3.1578 3.6569 3.6420 3.9659 4.0285 4.0988 3.8468 3.9201 3.9211 3.9939 4.3297 3.8978 1.0240 1.0197 1.0099 1.0016 0.9979 1.0081 0.9980 1.0010 0.9978 0.9979 1.0021 1.0330 0.9892 1.0144 0.9956 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