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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P O O O O O O N N 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 H H H H H H H 1 2 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.9035,-1.4076,.5178;2.5426,.0574,-.0251;2.2181,-1.7783,1.8145;-1.8179,-1.6407,-.7624;.1116,.968,-.4515;-2.2331,5.1929,-1.0107;-2.8296,4.1735,.885;-.5184,-1.3196,1.0449;-.6641,-4.2251,-1.107;-1.937,1.7778,.0203;1.1498,-2.5959,-1.4015;.0472,-3.1393,-.4618;2.5647,-2.5782,-.8254;-.8586,-1.978,-.0706;-1.113,-.048,1.3654;4.6891,-1.3237,.6752;-.9298,.9318,.2115;-.4526,.5344,2.6094;-1.9206,2.8643,-.9282;-2.7807,2.5588,-2.1536;-2.3782,4.1316,-.2329;1.1738,-3.2462,-2.277;.8951,-1.6043,-1.7833;.512,-3.5431,.4405;3.2689,-2.3413,-1.6274;2.839,-3.571,-.4576;-2.1811,-.1748,1.5607;.3571,-1.5655,1.5071;5.0761,-2.3051,.9482;4.9612,-.6165,1.4589;5.158,-1.0145,-.2581;-1.1416,-3.8656,-1.9256;-1.3935,-4.5616,-.489;-.9051,1.4897,2.8693;-.5849,-.1389,3.4556;.6154,.6911,2.4564;-.8901,3.0207,-1.251;-2.7725,1.6567,.5748;1.5782,.2838,-.133;-2.714,3.354,-2.8938;-2.4295,1.639,-2.6187;-3.8275,2.4274,-1.8788;-2.5497,5.9899,-.5562; 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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 970 ENuc 2068.2700037541 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 4.640e-05 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.213 sec Total time needed 0.614 sec 15 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.9035,-1.4076,.5178;2.5426,.0574,-.0251;2.2181,-1.7783,1.8145;-1.8179,-1.6407,-.7624;.1116,.968,-.4515;-2.2331,5.1929,-1.0107;-2.8296,4.1735,.885;-.5184,-1.3196,1.0448;-.6641,-4.2251,-1.107;-1.937,1.7778,.0203;1.1498,-2.5959,-1.4015;.0472,-3.1393,-.4618;2.5647,-2.5782,-.8254;-.8586,-1.978,-.0706;-1.113,-.048,1.3654;4.6891,-1.3237,.6752;-.9298,.9318,.2115;-.4526,.5344,2.6094;-1.9206,2.8643,-.9282;-2.7807,2.5588,-2.1536;-2.3782,4.1316,-.2329;1.1738,-3.2462,-2.277;.8951,-1.6043,-1.7833;.512,-3.5431,.4405;3.2689,-2.3413,-1.6274;2.839,-3.571,-.4576;-2.1811,-.1748,1.5607;.3571,-1.5655,1.5071;5.0761,-2.3051,.9482;4.9612,-.6165,1.4589;5.158,-1.0145,-.2581;-1.1416,-3.8656,-1.9256;-1.3935,-4.5616,-.489;-.9051,1.4897,2.8693;-.5849,-.1389,3.4556;.6154,.6911,2.4565;-.8901,3.0207,-1.251;-2.7725,1.6567,.5748;1.5782,.2838,-.133;-2.714,3.354,-2.8938;-2.4295,1.639,-2.6187;-3.8275,2.4274,-1.8788;-2.5497,5.9899,-.5562; 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" 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.9035,-1.4076,.5178;2.5426,.0574,-.0251;2.2181,-1.7783,1.8145;-1.8179,-1.6407,-.7624;.1116,.968,-.4515;-2.2331,5.1929,-1.0107;-2.8296,4.1735,.885;-.5184,-1.3196,1.0449;-.6641,-4.2251,-1.107;-1.937,1.7778,.0203;1.1498,-2.5959,-1.4015;.0472,-3.1393,-.4618;2.5647,-2.5782,-.8254;-.8586,-1.978,-.0706;-1.113,-.048,1.3654;4.6891,-1.3237,.6752;-.9298,.9318,.2115;-.4526,.5344,2.6094;-1.9206,2.8643,-.9282;-2.7807,2.5588,-2.1536;-2.3782,4.1316,-.2329;1.1738,-3.2462,-2.277;.8951,-1.6043,-1.7833;.512,-3.5431,.4405;3.2689,-2.3413,-1.6274;2.839,-3.571,-.4576;-2.1811,-.1748,1.5607;.3571,-1.5655,1.5071;5.0761,-2.3051,.9482;4.9612,-.6165,1.4589;5.158,-1.0145,-.2581;-1.1416,-3.8656,-1.9256;-1.3935,-4.5616,-.489;-.9051,1.4897,2.8693;-.5849,-.1389,3.4556;.6154,.6911,2.4564;-.8901,3.0207,-1.251;-2.7725,1.6567,.5748;1.5782,.2838,-.133;-2.714,3.354,-2.8938;-2.4295,1.639,-2.6187;-3.8275,2.4274,-1.8788;-2.5497,5.9899,-.5562; 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 2540 GEPOL Volume 2038.6351 GEPOL Surface-area 1196.4856 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1389.73720788 2068.27000375 -3458.00721163 -6019.10333295 2561.09612132 -0.06866794 -2774.16584858 1384.42864070 2.00383448 86.000080176488 86.000080176488 172.000160352977 -114.435334485516 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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51.7416 51.8359 52.0747 52.2027 52.5570 52.6743 53.0219 53.2373 53.3093 53.8391 53.9428 54.3434 54.5966 54.6604 54.9435 55.2284 55.3414 55.5700 55.8384 56.0979 56.4794 56.7029 56.9604 57.0722 57.4281 57.4799 57.6122 57.7918 58.2188 58.4285 58.7603 58.9858 59.1050 59.3092 59.4500 59.9261 60.2681 60.7014 60.9118 61.4030 61.5609 61.6808 61.9547 62.1835 62.5244 62.6351 62.8821 63.5634 63.8841 64.1285 64.3755 64.5927 64.9093 65.0254 65.4877 65.5708 65.6637 65.8807 66.4195 66.8038 67.2762 67.3762 67.4801 67.9662 68.5651 68.9994 69.1972 69.4815 69.5996 70.2113 70.5607 70.9183 71.1124 71.3862 71.5582 71.6002 71.9548 72.1616 72.4609 72.5615 73.0202 73.2886 73.4369 73.6347 73.8120 74.2789 74.4824 74.7572 75.1520 75.6310 75.7797 75.9351 76.4065 76.5029 76.8136 77.0500 77.1737 77.2693 77.5232 77.7115 77.9312 78.0701 78.4204 78.5511 78.7559 78.9845 79.1608 79.2829 79.4212 79.5984 79.7570 79.9144 80.0697 80.4289 80.9044 80.9996 81.2028 81.3211 81.5544 81.8831 82.0554 82.3500 82.5483 82.6243 82.9007 83.1081 83.1340 83.2296 83.2942 83.4279 83.6123 83.7636 83.9910 84.0730 84.4622 84.5395 84.7017 84.7884 84.9581 85.1279 85.3003 85.6365 85.7044 86.0530 86.1545 86.3828 86.6029 86.8801 86.9528 87.1524 87.3006 87.4393 87.6274 87.8399 88.1146 88.1244 88.2646 88.3874 88.5506 88.8204 88.8760 89.0394 89.1403 89.2150 89.3616 89.5274 89.6853 89.8823 90.1608 90.4187 90.4746 90.5654 90.8000 90.8485 91.1567 91.3039 91.5295 91.7663 91.9082 92.0908 92.4475 92.6915 92.8183 92.9114 92.9901 93.1955 93.2928 93.4628 93.5539 93.6376 93.9216 94.0805 94.2716 94.3438 94.4575 94.6611 94.8344 94.8635 95.1905 95.4089 95.6712 95.7265 96.1140 96.2388 96.5470 96.5674 96.7564 97.0232 97.2752 97.4839 97.6406 97.6970 97.8476 97.9380 98.1420 98.3012 98.5248 98.6486 98.9673 99.0563 99.2309 99.3496 99.4868 99.6895 99.9196 100.0909 100.2701 100.4114 100.5861 100.6689 100.7613 100.9933 101.2271 101.4041 101.6413 101.7234 101.8278 102.2320 102.5460 102.8382 102.8555 103.0443 103.2802 103.6243 103.8701 103.9827 104.3132 104.4709 104.8148 104.9888 105.0616 105.2018 105.3954 105.6065 105.7885 106.1770 106.3177 106.4753 106.7458 107.0370 107.1330 107.5483 107.7972 107.8358 108.3663 108.4338 108.5858 108.6667 109.0884 109.1624 109.2988 109.6654 109.7280 110.0514 110.1905 110.3106 110.5665 110.8619 110.9073 110.9649 111.2678 111.3410 111.5611 111.7224 111.8402 112.1186 112.2292 112.3676 112.5707 112.7391 112.9711 113.1476 113.3554 113.4049 113.5095 113.6211 113.8293 113.8816 114.0737 114.2673 114.3325 114.5013 114.6293 114.7322 115.0585 115.1733 115.4764 115.8440 115.8611 115.9022 116.0980 116.2116 116.3829 116.5060 116.6861 116.8049 116.9787 117.3457 117.5243 117.8742 118.1064 118.2764 118.4213 118.8058 118.8829 119.1048 119.3898 119.4238 119.7272 120.0276 120.1880 120.5071 120.8249 121.0064 121.0835 121.3438 121.6472 122.1263 122.2633 122.3073 122.4595 122.9010 123.1680 123.3867 123.6619 123.8891 124.3132 125.0246 125.2111 125.4393 125.8098 126.1408 126.3282 126.5652 126.6548 126.9859 127.1795 127.4799 127.7499 127.9734 128.2017 128.4517 128.8589 129.2981 129.7005 129.8135 130.1332 130.7300 130.7909 131.2911 131.5604 131.7094 131.8369 132.1095 132.7602 133.0759 133.5454 133.6327 134.0009 134.2780 134.3632 134.6784 135.0071 135.1210 135.4542 135.8091 136.0862 136.4378 136.5460 137.0212 137.2247 137.3657 137.7457 138.2216 138.4344 138.9900 139.0964 139.2329 140.0058 140.3068 140.5113 140.9633 141.0949 141.1980 141.5946 141.6475 141.7201 141.7661 142.1723 142.3319 142.5712 142.8111 142.9366 143.0878 143.2430 143.7300 143.8680 144.0214 144.1963 144.3457 144.4299 144.7541 145.0122 145.2407 145.3777 145.6458 145.6861 146.1888 146.4197 146.4678 146.9179 147.3041 147.4829 147.5999 147.9374 148.0097 148.5432 148.6166 148.8125 148.9478 148.9937 149.2099 149.3641 149.7620 149.9380 150.1192 150.2434 150.3221 150.8063 150.9507 151.3484 151.4185 151.8431 151.9048 152.1176 152.2455 152.7506 152.8709 153.1378 153.4394 153.5687 153.7217 154.2406 154.3988 154.8812 155.1154 155.2863 155.6614 155.7490 155.8139 156.0452 156.2868 156.6565 156.8089 156.8828 157.0604 157.5848 157.8411 158.1023 158.4451 158.5921 158.7806 159.2501 159.8310 160.3575 160.8933 161.3286 161.8839 163.8177 165.2020 165.6968 165.8562 166.0563 166.3789 166.8170 167.4198 168.2819 168.6650 170.0755 170.5477 170.9523 171.5780 172.2048 172.7331 174.9196 175.5107 175.7522 176.2759 176.9476 177.3946 177.6197 177.8333 178.4474 178.6525 178.8119 179.2943 179.7733 180.7075 181.0841 181.1470 181.5187 182.1666 182.5173 182.7329 183.4716 183.8128 183.9695 184.3509 185.3539 185.7717 186.7829 188.2414 188.8852 189.1486 189.3526 189.6137 189.9072 190.3449 191.1585 192.2781 192.7477 192.9982 194.8325 195.9008 196.2664 196.9651 198.9945 200.7326 201.1979 204.5895 205.6381 207.2650 210.1310 219.4192 223.1893 236.4067 459.4204 631.5442 633.4329 633.9659 637.0607 639.7547 639.9516 643.3935 644.3698 645.2231 647.2716 648.3344 893.2637 902.9094 905.1613 1196.6460 1197.1564 1198.8870 1199.4156 1201.0899 1204.7209 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 31 32 33 34 35 36 37 38 39 40 41 42 P O O O O O O N N 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 H H H H H H H 0.775183 -0.477220 -0.725328 -0.567508 -0.550442 -0.300078 -0.457390 -0.256517 -0.399416 -0.152670 -0.169993 0.188994 -0.186800 0.248796 0.102818 -0.320353 0.360330 -0.288019 0.102956 -0.277217 0.414741 0.089370 0.096612 0.089530 0.119904 0.110782 0.103674 0.219669 0.121547 0.124270 0.121642 0.139282 0.142677 0.103713 0.116558 0.095606 0.100960 0.179027 0.276623 0.104729 0.102324 0.107260 0.269376 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 P O O O O O O N N 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 H H H H H H H 14.2248 8.4772 8.7253 8.5675 8.5504 8.3001 8.4574 7.2565 7.3994 7.1527 6.1700 5.8110 6.1868 5.7512 5.8972 6.3204 5.6397 6.2880 5.8970 6.2772 5.5853 0.9106 0.9034 0.9105 0.8801 0.8892 0.8963 0.7803 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1.0141 1.0060 0.9998 0.9843 4.9922 2.0474 1.8258 1.9400 1.9505 2.2012 2.0278 3.1603 3.0691 3.3214 3.8634 3.7357 3.8375 4.2840 3.8932 3.9147 3.9941 3.9370 3.7827 3.9484 4.2298 1.0252 1.0231 1.0382 1.0088 1.0158 1.0210 1.0368 1.0052 1.0154 1.0072 1.0335 1.0190 1.0151 1.0022 1.0166 1.0472 1.0176 1.0663 1.0141 1.0060 0.9998 0.9843 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1555 1.6838 0.9412 0.9949 0.8572 1.8273 1.6412 0.1554 1.2596 0.9208 1.9394 1.3115 0.9146 0.9098 0.9960 0.9919 0.9998 1.3745 0.8865 0.9471 0.8657 0.9274 0.9886 0.9944 0.9707 0.9935 0.9690 0.9701 0.9194 0.9519 1.0147 0.9611 0.9678 0.9639 0.9850 0.9976 0.9710 0.9340 0.9584 0.9856 0.9883 0.9861 0.9807 0 1 0 2 0 12 0 15 1 38 3 13 4 16 4 38 5 20 5 42 6 20 7 13 7 14 7 27 8 11 8 31 8 32 9 16 9 18 9 37 10 11 10 12 10 21 10 22 11 13 11 23 12 24 12 25 14 16 14 17 14 26 15 28 15 29 15 30 17 33 17 34 17 35 18 19 18 20 18 36 19 39 19 40 19 41 -0.024696859 -1389.761904735337 2.37590 -2.46737 -0.09147 -6.12602 7.49125 1.36523 -3.47454 2.83854 -0.63600 1.50888 3.83528