Orca 5.0.2 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 P O O O O O N C C C C C C C 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.9461,.2316,.3629;-.7381,-.2713,1.2934;-1.4294,1.6592,-.0865;-1.8815,-.5859,-.999;-3.2204,.1386,1.1011;3.181,-1.9416,-.5169;3.0792,.2963,-.7467;.6039,-.098,.9606;1.1445,-.8984,.0447;1.2523,.9496,1.7915;2.5564,-.8862,-.4086;-2.223,2.4986,-.9408;-2.3855,-1.9285,-1.0611;4.4313,.4334,-1.2369;.5457,-1.6904,-.3902;2.3353,.9172,1.7203;.979,.8079,2.838;.9169,1.9467,1.5006;2.4949,1.1165,-.7236;-1.7547,3.4785,-.9362;-3.2429,2.5894,-.5683;-2.2365,2.1101,-1.958;-3.466,-1.9445,-.926;-1.9144,-2.5658,-.3125;-2.1417,-2.3068,-2.0497;5.1416,-.0737,-.5856;4.6839,1.4897,-1.2559;4.5413,.0357,-2.247; 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 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 641 ENuc 1130.9153735876 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 7.357e-05 Time for diagonalization 0.199 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.309 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.9461,.2316,.3629;-.7381,-.2713,1.2934;-1.4294,1.6592,-.0865;-1.8815,-.5859,-.999;-3.2204,.1386,1.1011;3.181,-1.9416,-.5169;3.0792,.2963,-.7467;.6039,-.098,.9606;1.1445,-.8984,.0447;1.2523,.9496,1.7915;2.5564,-.8862,-.4086;-2.223,2.4986,-.9408;-2.3855,-1.9285,-1.0611;4.4313,.4334,-1.2369;.5457,-1.6904,-.3902;2.3353,.9172,1.7203;.979,.8079,2.838;.9169,1.9467,1.5006;2.4949,1.1165,-.7236;-1.7547,3.4785,-.9362;-3.2429,2.5894,-.5683;-2.2365,2.1101,-1.958;-3.466,-1.9445,-.926;-1.9144,-2.5658,-.3125;-2.1417,-2.3068,-2.0497;5.1416,-.0737,-.5856;4.6839,1.4897,-1.2559;4.5413,.0357,-2.247; 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 cpcm smd true smdsolvent "WATER" 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.9461,.2316,.3629;-.7381,-.2713,1.2934;-1.4294,1.6592,-.0865;-1.8815,-.5859,-.999;-3.2204,.1386,1.1011;3.181,-1.9416,-.5169;3.0792,.2963,-.7467;.6039,-.098,.9606;1.1445,-.8984,.0447;1.2523,.9496,1.7915;2.5564,-.8862,-.4086;-2.223,2.4986,-.9408;-2.3855,-1.9285,-1.0611;4.4313,.4334,-1.2369;.5457,-1.6904,-.3902;2.3353,.9172,1.7203;.979,.8079,2.838;.9169,1.9467,1.5006;2.4949,1.1165,-.7236;-1.7547,3.4785,-.9362;-3.2429,2.5894,-.5683;-2.2365,2.1101,-1.958;-3.466,-1.9445,-.926;-1.9144,-2.5658,-.3125;-2.1417,-2.3068,-2.0497;5.1416,-.0737,-.5856;4.6839,1.4897,-1.2559;4.5413,.0357,-2.247; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1734 GEPOL Volume 1387.0450 GEPOL Surface-area 875.9739 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1047.62564194 1130.91537359 -2178.54101553 -3684.53580093 1505.99478540 -0.05170254 -2091.40606819 1043.78042625 2.00368393 59.000065499827 59.000065499827 118.000130999655 -81.878603040693 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 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81.9957 82.0468 82.1100 82.3548 82.3718 82.5835 82.7258 83.0454 83.1914 83.5098 83.6170 83.8080 84.0253 84.1319 84.4713 84.6364 85.0795 85.3675 85.4417 85.7544 86.1330 86.5787 86.8143 87.0533 87.3634 87.5597 87.7646 87.8751 88.2298 88.6141 88.9032 89.1243 89.7692 89.8794 90.2415 90.4913 90.6523 91.3426 91.7598 92.4458 92.6764 92.8427 93.0561 93.0893 93.4882 93.8015 94.0839 94.3610 94.8443 95.2154 95.5554 96.0002 96.0429 96.6680 96.9083 96.9777 97.1625 97.3431 97.4968 97.8716 98.0490 98.1690 98.3447 98.7193 99.0582 99.1398 99.7136 100.0173 100.3516 100.5868 100.8118 101.0498 101.4269 101.4965 101.6522 101.8500 101.9500 102.4674 102.7644 103.1422 103.6232 104.1028 104.3628 104.9236 105.8632 106.1151 106.3655 106.4820 106.8591 107.3037 107.5622 107.6318 107.8910 108.3139 108.6340 108.9188 109.5325 109.7490 110.3108 110.5145 111.0490 111.4774 111.7897 111.9346 112.2821 112.3967 112.6321 112.7338 113.1139 113.5537 114.1125 114.2642 114.6121 114.8030 115.0327 115.3670 115.8250 115.9445 116.3236 116.7245 116.9743 117.1451 117.3332 117.5088 117.5954 117.7717 118.2698 118.4315 118.5935 118.8550 119.3155 120.1030 120.8693 121.7071 122.7103 122.9755 124.3033 124.7911 125.0204 125.4675 125.8214 126.0329 126.1898 126.4930 127.0494 127.8853 127.9072 128.9126 129.1783 129.9595 130.6837 131.0931 131.8868 132.1018 132.4918 132.6651 132.9293 134.2791 134.3718 135.5288 135.7910 136.6266 136.6704 136.8931 137.0747 137.4038 137.5087 137.9911 138.5247 139.0566 139.3192 140.0896 140.2259 140.6838 141.0105 141.0902 141.4220 141.7219 142.2687 142.8730 143.0392 143.3759 143.6190 143.8199 144.0846 144.3220 144.5903 144.7243 144.9975 145.2657 145.6126 145.8860 146.0149 146.3174 146.3969 146.8260 147.1836 147.3803 147.5669 147.9282 148.2242 148.6057 148.6471 149.0520 149.2035 149.4278 149.6964 150.3302 150.7162 151.1695 151.5396 151.8557 152.0180 152.3990 152.7225 153.0919 153.4820 153.6113 154.1787 154.7392 154.9014 155.2409 155.3819 155.5176 155.8519 156.1809 156.4616 157.0252 157.2350 157.6762 160.3525 161.3009 162.2334 162.7807 163.7467 164.1468 164.5825 166.5968 167.6430 167.8794 169.0145 169.5534 170.9959 171.4916 172.2002 173.9585 175.4543 176.2101 176.9981 177.8277 177.8777 179.5407 180.0134 181.1472 181.7023 182.1577 183.5177 184.0659 185.8973 186.3972 186.5576 188.5627 189.6879 190.0703 190.6672 190.9533 191.6461 191.8621 193.5827 195.2148 196.6425 197.2845 198.4974 200.2330 200.3532 201.9513 204.3254 231.0972 232.2629 238.5893 468.8367 620.7045 637.8812 642.2555 642.4356 642.6977 646.0689 647.5292 899.3128 1193.3747 1197.4141 1200.4937 1201.8569 1205.2429 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.942424 -0.357279 -0.331247 -0.346128 -0.643740 -0.585904 -0.198779 0.185264 -0.190971 -0.228592 0.401969 -0.113909 -0.119544 -0.167095 0.147916 0.096084 0.110618 0.112543 0.192802 0.126683 0.119678 0.125686 0.128160 0.124997 0.132357 0.106625 0.115852 0.113531 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 14.0576 8.3573 8.3312 8.3461 8.6437 8.5859 7.1988 5.8147 6.1910 6.2286 5.5980 6.1139 6.1195 6.1671 0.8521 0.9039 0.8894 0.8875 0.8072 0.8733 0.8803 0.8743 0.8718 0.8750 0.8676 0.8934 0.8841 0.8865 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 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 0.9424 -0.3573 -0.3312 -0.3461 -0.6437 -0.5859 -0.1988 0.1853 -0.1910 -0.2286 0.4020 -0.1139 -0.1195 -0.1671 0.1479 0.0961 0.1106 0.1125 0.1928 0.1267 0.1197 0.1257 0.1282 0.1250 0.1324 0.1066 0.1159 0.1135 5.5904 2.0996 2.0961 2.0602 1.9718 1.9086 3.1914 3.7392 3.9373 3.9564 4.1240 3.8347 3.8254 3.9040 1.0116 1.0190 1.0045 1.0036 0.9896 0.9888 0.9930 0.9908 0.9980 0.9851 0.9884 0.9970 0.9989 0.9886 5.5904 2.0996 2.0961 2.0602 1.9718 1.9086 3.1914 3.7392 3.9373 3.9564 4.1240 3.8347 3.8254 3.9040 1.0116 1.0190 1.0045 1.0036 0.9896 0.9888 0.9930 0.9908 0.9980 0.9851 0.9884 0.9970 0.9989 0.9886 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 1.1410 1.2038 1.1757 1.9390 0.8516 0.8648 0.8527 1.7657 1.2925 0.9045 0.9571 1.8421 0.9746 1.0206 0.9623 0.9921 0.9748 0.9717 0.9766 0.9742 0.9797 0.9808 0.9740 0.9749 0.9831 0.9805 0.9797 0 1 0 2 0 3 0 4 1 7 2 11 3 12 5 10 6 10 6 13 6 18 7 8 7 9 8 10 8 14 9 15 9 16 9 17 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 -0.011494440 -1047.637136384631 8.75963 -8.26706 0.49257 5.20857 -2.73219 2.47638 -5.69715 4.14068 -1.55647 2.96609 7.53920