Orca 5.0.3 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 210.1219999999999 AuxInfo=1/0/N:9,10,16,14,13,12,11,8,7,15,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29nOOOO1NCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s16;/rC:.7356,1.2446,.0044;2.7733,.3195,.4903;-1.5756,-.296,-.9098;-2.3054,-.5779,1.2151;-3.6367,.3297,-.384;2.127,1.5756,.2135;.6859,-.0931,-.177;1.915,-.6605,.114;2.2488,2.4799,1.4119;2.6985,2.1665,-1.0561;-.3724,-.8734,-.5712;2.1372,-2.0131,.0338;-.1809,-2.2527,-.6551;1.0536,-2.8061,-.3607;-2.5095,-.2058,.0778;-4.773,.5589,.4782;1.8306,2.0139,2.3038;3.2958,2.716,1.5986;1.7251,3.4174,1.2284;3.7593,2.3791,-.9257;2.5842,1.4838,-1.8995;2.1957,3.1025,-1.2975;3.1004,-2.4467,.2643;-1.0043,-2.8816,-.9674;1.1846,-3.8764,-.4387;-3.6791,.6373,-1.3426;-4.5568,1.2928,1.2543;-5.1075,-.3626,.9526;-5.5879,.9387,-.13; 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 927 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 678 ENuc 1137.8927645637 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 8.234e-06 Time for diagonalization 0.182 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.082 sec Total time needed 0.269 sec 8 8 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 1 210.1219999999999 AuxInfo=1/0/N:9,10,16,14,13,12,11,8,7,15,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29nOOOO1NCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s16;/rC:.7356,1.2446,.0044;2.7733,.3195,.4903;-1.5756,-.296,-.9098;-2.3054,-.5779,1.2151;-3.6367,.3297,-.384;2.127,1.5756,.2135;.6859,-.0931,-.177;1.915,-.6605,.114;2.2488,2.4799,1.4119;2.6985,2.1665,-1.0561;-.3724,-.8734,-.5712;2.1372,-2.0131,.0338;-.1809,-2.2527,-.6551;1.0536,-2.8061,-.3607;-2.5095,-.2058,.0778;-4.773,.5589,.4782;1.8306,2.0139,2.3038;3.2958,2.716,1.5986;1.7251,3.4174,1.2284;3.7593,2.3791,-.9257;2.5842,1.4838,-1.8995;2.1957,3.1025,-1.2975;3.1004,-2.4467,.2643;-1.0043,-2.8816,-.9674;1.1846,-3.8764,-.4387;-3.6791,.6373,-1.3426;-4.5568,1.2928,1.2543;-5.1075,-.3626,.9526;-5.5879,.9387,-.13; 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" 210.1219999999999 AuxInfo=1/0/N:9,10,16,14,13,12,11,8,7,15,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:29nOOOO1NCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1s2;s1;s2s7;s6;s6;s3s7;s8;s11;s12s13;s3s4s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;s5;s16;s16;s16;/rC:.7356,1.2446,.0044;2.7733,.3195,.4903;-1.5756,-.296,-.9098;-2.3054,-.5779,1.2151;-3.6367,.3297,-.384;2.127,1.5756,.2135;.6859,-.0931,-.177;1.915,-.6605,.114;2.2488,2.4799,1.4119;2.6985,2.1665,-1.0561;-.3724,-.8734,-.5712;2.1372,-2.0131,.0338;-.1809,-2.2527,-.6551;1.0536,-2.8061,-.3607;-2.5095,-.2058,.0778;-4.773,.5589,.4782;1.8306,2.0139,2.3038;3.2958,2.716,1.5986;1.7251,3.4174,1.2284;3.7593,2.3791,-.9257;2.5842,1.4838,-1.8995;2.1957,3.1025,-1.2975;3.1004,-2.4467,.2643;-1.0043,-2.8816,-.9674;1.1846,-3.8764,-.4387;-3.6791,.6373,-1.3426;-4.5568,1.2928,1.2543;-5.1075,-.3626,.9526;-5.5879,.9387,-.13; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 1744 GEPOL Volume 1431.8588 GEPOL Surface-area 874.3531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.76148696 1137.89276456 -1920.65425152 -3327.05242337 1406.39817184 -0.03460839 -1562.25931572 779.49782876 2.00418687 59.000037911620 59.000037911620 118.000075823241 -73.385295087096 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 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57.7035 57.9142 58.6457 58.9730 59.4266 59.6362 59.8134 60.4640 60.7619 60.9591 61.4993 61.9830 62.1183 62.8841 63.5176 63.8093 64.1747 64.7276 64.9531 65.5060 65.7897 66.4132 66.6431 67.1219 67.4686 67.6760 68.2015 68.4996 68.7614 68.9358 69.6005 69.9701 70.7356 71.3793 71.5386 71.7554 72.1037 72.2701 72.6243 72.7449 73.3086 73.4492 73.7442 74.5027 74.9383 75.0693 75.7580 76.0493 76.1742 76.7399 76.8121 77.1474 77.2133 78.0024 78.1127 78.7097 78.8500 78.9286 79.0205 79.2820 79.3698 79.4643 79.8498 80.0431 80.3916 80.7220 80.9787 81.4689 81.6964 81.7756 82.1025 82.2636 82.4038 82.5373 82.7725 82.9415 83.3008 83.3232 83.5663 83.7799 84.0166 84.1368 84.3652 84.4437 84.8174 85.1094 85.1978 85.4234 85.8031 85.9101 86.0670 86.6621 87.0413 87.1578 87.4295 87.7642 87.9680 88.2231 88.3217 88.4817 88.6788 88.9513 89.1154 89.2110 89.5217 89.7850 90.2173 90.3273 90.7075 90.8177 90.9762 91.4442 91.5531 91.9654 92.0873 92.4951 92.5836 92.6923 93.0070 93.1923 93.3718 93.4513 93.6762 93.8081 93.9047 94.1268 94.2574 94.8564 95.0046 95.2567 95.4812 95.7230 95.8793 95.9725 96.0717 96.1946 96.6121 96.8015 97.0843 97.2971 97.4003 97.8028 97.9043 98.1090 98.2240 98.6057 98.9760 99.2986 99.4954 99.6984 99.8501 100.1695 100.2187 100.6353 100.9775 101.3186 101.7099 102.0448 102.2239 102.7077 102.8816 103.3378 103.4847 103.9242 104.2064 104.7908 104.8516 105.1362 105.3140 105.6458 105.8322 106.1287 106.2861 106.3697 107.1122 107.4279 107.6855 108.0096 108.3492 108.5426 109.2884 109.4761 109.6961 109.8630 109.9205 110.2576 110.6085 110.6645 110.9619 111.1139 111.8534 112.3468 112.7880 112.9243 113.3668 113.4229 113.8003 113.9795 114.2025 114.5844 114.6857 114.7247 115.0157 115.2641 115.6258 115.8163 115.9567 116.0797 116.4128 116.7725 116.9226 117.0184 117.2235 117.3652 117.6066 117.8796 118.2947 118.4948 119.0839 119.3468 119.4421 120.0361 120.2219 121.1007 121.4681 121.8928 122.0132 122.2011 122.9746 123.1149 123.2821 123.7437 123.9207 124.0755 125.0738 126.2006 126.8033 127.4535 127.4959 127.7737 128.4374 128.9130 128.9756 129.2131 129.4751 129.7817 130.1345 130.3599 130.4103 130.8546 130.9990 131.4736 131.5199 131.9821 132.1141 132.6407 132.9118 133.1539 133.8030 134.4987 134.6902 135.6225 135.7481 136.1417 136.5826 137.9996 139.0370 140.0214 140.2592 140.7203 140.8165 141.3496 142.5453 142.7543 142.9630 142.9872 143.3481 143.6181 143.6592 144.1874 144.7524 145.0091 145.3921 145.6106 145.7574 146.2025 146.6359 146.9907 147.7126 147.7830 148.1729 148.4422 148.5868 148.6989 148.9109 149.3962 149.5051 149.7121 150.0864 150.6488 150.9662 151.5061 151.7235 152.5866 153.3948 153.6579 153.8550 154.3198 155.0241 155.2576 155.3445 156.0065 156.2248 156.5239 157.1775 157.2602 157.4062 157.9855 158.1374 158.8800 161.4557 161.7823 162.1475 162.6138 163.3895 163.4978 164.7219 165.2583 165.8979 166.9076 167.0300 168.6190 168.7990 171.4919 171.8869 173.0141 173.6451 175.7780 176.6310 178.4358 178.6604 179.5301 180.4135 180.7878 181.7300 184.5439 185.9364 186.4619 187.4657 188.1963 189.7389 189.9723 191.7800 192.7535 193.1234 194.6787 195.3216 195.8737 197.9434 200.1376 200.9628 204.1519 205.7228 207.2505 210.1200 617.6400 622.2900 632.1467 632.6825 634.9948 637.0424 645.2999 646.2340 646.4430 649.7998 655.0487 899.8548 1197.4052 1209.4772 1212.3269 1214.8699 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 O O 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 -0.361432 -0.353941 -0.349155 -0.548055 -0.218008 0.464669 0.262717 0.154747 -0.258005 -0.294936 0.078024 -0.231808 -0.182664 -0.161846 0.534117 -0.163322 0.102611 0.103591 0.102475 0.106015 0.109788 0.104869 0.152965 0.155221 0.160393 0.189781 0.114256 0.110833 0.116100 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 O O 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 8.3614 8.3539 8.3492 8.5481 7.2180 5.5353 5.7373 5.8453 6.2580 6.2949 5.9220 6.2318 6.1827 6.1618 5.4659 6.1633 0.8974 0.8964 0.8975 0.8940 0.8902 0.8951 0.8470 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0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8505 1.1120 0.8695 1.1131 0.8855 1.0802 1.8006 1.3304 0.9072 0.9584 0.9675 0.9955 1.2562 1.3671 1.4000 0.9816 0.9833 0.9820 0.9870 0.9633 0.9859 1.4098 1.3891 0.9810 1.4609 0.9779 0.9848 0.9834 0.9827 0.9799 0 5 0 6 1 5 1 7 2 10 2 14 3 14 4 14 4 15 4 25 5 8 5 9 6 7 6 10 7 11 8 16 8 17 8 18 9 19 9 20 9 21 10 12 11 13 11 22 12 13 12 23 13 24 15 26 15 27 15 28 -0.011273265 -782.772760226307 -0.44836 0.04284 -0.40553 7.98106 -6.83338 1.14769 0.45620 -1.82425 -1.36805 1.83118 4.65448