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 P O O O O N C C C H H H H H H H H 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.1205,-.2921,-.2123;-.9746,.7539,.2839;-.0632,-.8586,-1.5699;.2244,-1.449,.8834;1.9781,1.0077,1.1848;2.2623,1.1015,-1.0677;-2.3622,.646,-.1115;-3.0473,-.5652,.4731;1.6424,.7288,.0434;-2.8236,1.5629,.2492;-2.4263,.646,-1.2007;-2.9628,-.5905,1.5591;-4.107,-.5214,.2211;-2.6565,-1.499,.0681;3.0997,1.6651,-1.0208;.304,-1.1556,1.8035;1.9383,.8131,-1.9781; 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 531 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 402 ENuc 609.7217667815 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 3.002e-04 Time for diagonalization 0.046 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.068 sec 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.1205,-.2921,-.2123;-.9746,.7539,.2839;-.0632,-.8586,-1.5699;.2244,-1.449,.8834;1.9781,1.0077,1.1848;2.2623,1.1015,-1.0677;-2.3622,.646,-.1115;-3.0473,-.5652,.4731;1.6424,.7288,.0434;-2.8236,1.5629,.2492;-2.4263,.646,-1.2007;-2.9628,-.5905,1.5591;-4.107,-.5214,.2211;-2.6565,-1.499,.0681;3.0997,1.6651,-1.0208;.304,-1.1556,1.8035;1.9383,.8131,-1.9781; 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" 145.01016099999998 AuxInfo=1/0/N:8,7,9,6,5,4,3,2,1/CRV:3.3,5.1,7.1,9.4/rA:17nP4OO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;s2;s7;s1s5s6;s7;s7;s8;s8;s8;s6;s4;s6;/rC:.1205,-.2921,-.2123;-.9746,.7539,.2839;-.0632,-.8586,-1.5699;.2244,-1.449,.8834;1.9781,1.0077,1.1848;2.2623,1.1015,-1.0677;-2.3622,.646,-.1115;-3.0473,-.5652,.4731;1.6424,.7288,.0434;-2.8236,1.5629,.2492;-2.4263,.646,-1.2007;-2.9628,-.5905,1.5591;-4.107,-.5214,.2211;-2.6565,-1.499,.0681;3.0997,1.6651,-1.0208;.304,-1.1556,1.8035;1.9383,.8131,-1.9781; 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 1090 GEPOL Volume 901.6487 GEPOL Surface-area 591.5781 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -816.35194462 609.72176678 -1426.07371140 -2333.87475575 907.80104434 -0.04246588 -1629.94936854 813.59742392 2.00338561 40.000016142398 40.000016142398 80.000032284795 -59.480526846831 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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5.7772 6.1198 6.3210 6.7151 7.2564 7.3874 7.7734 8.4737 8.7800 8.9287 9.2401 9.4653 9.7808 9.8696 10.5152 11.0003 11.4369 11.8155 12.1398 12.3795 12.7947 12.8280 13.3003 13.4880 13.6883 13.8358 14.1075 14.1822 14.5704 14.7778 15.2449 15.3982 15.6819 15.8020 16.0988 16.3035 16.3543 16.5790 17.2097 17.6124 17.8921 18.1249 18.2633 18.9987 19.3024 20.0821 20.7480 21.0259 21.5118 22.2667 22.4509 22.6588 23.3470 23.7903 23.9198 24.3947 24.5788 25.1387 25.7378 26.3558 26.8107 26.9715 27.3720 27.7555 27.8935 28.2820 28.5091 28.6532 29.2391 29.6244 30.3642 30.6434 31.1545 31.6449 31.9125 32.4812 33.2681 33.4520 33.7960 34.4336 35.2016 35.8585 36.0109 36.4758 36.9718 37.3593 37.7951 38.1363 38.3668 38.6378 39.2800 39.5062 40.0660 40.3452 40.7193 40.8116 41.3310 41.6122 41.7924 42.1486 42.4764 42.7873 43.4271 43.5275 43.7882 44.3666 44.9028 45.3601 45.7294 46.0325 46.7155 47.2317 47.5892 48.6538 49.3020 49.5079 51.0127 51.4896 51.7840 52.5170 52.9104 54.2833 54.7077 55.3791 55.7652 56.6496 56.8749 57.1878 57.6787 58.7310 59.3033 59.5975 59.9219 60.6678 61.4732 61.7588 62.1284 62.5333 63.2076 63.8783 64.2345 65.4095 65.8031 66.1808 67.0589 67.5959 68.6185 69.4689 70.6506 71.0407 72.1942 72.7760 73.6056 74.1977 74.8137 75.6394 76.5601 77.8242 78.5573 78.7872 79.2687 79.6215 80.0457 80.5425 80.7148 81.6159 81.8873 82.0930 82.4932 82.6993 83.3642 83.6745 84.1055 84.3366 84.9536 85.2316 86.2677 86.4629 86.8501 87.5113 87.7811 88.0602 88.5884 88.8171 89.1923 89.6015 90.0152 90.3873 90.6669 90.9190 91.4092 91.6827 92.5429 93.0620 93.8233 93.9227 94.0830 94.7310 95.6571 96.3419 96.8209 97.0288 97.5124 97.7734 98.0278 98.5858 99.6607 100.1576 100.8570 101.4075 101.6591 102.5070 102.7648 103.0746 104.9066 105.3304 105.7418 106.0947 106.3752 106.6728 107.6620 108.1398 109.2746 110.0714 110.9090 111.0438 111.7973 111.9863 112.4289 112.9105 113.4117 113.5292 113.6661 113.8398 114.0022 114.6305 114.7057 115.2790 115.7709 116.7471 117.5971 118.4427 118.7784 119.6949 121.2810 121.4665 122.2346 122.8001 124.2969 126.1755 126.8613 127.1725 128.2562 129.0910 130.3636 130.9476 131.8330 133.3135 133.6066 134.0334 134.7365 134.8108 136.4742 136.6651 138.4351 139.5491 140.1673 141.4223 141.7673 142.1243 142.5192 142.9573 143.2973 143.6393 144.1547 144.5051 144.9940 145.6513 146.0804 146.8161 147.1349 147.9315 148.2451 148.3967 148.6099 149.2893 149.7136 150.5604 151.3191 151.9142 152.2961 152.7110 152.9050 153.7415 155.0136 155.1655 155.9015 156.1802 156.7214 157.3197 158.1717 158.3479 161.8915 162.6674 163.3571 166.7891 168.5441 168.6840 169.5571 170.5449 173.6555 175.0488 175.4707 175.8510 176.2159 177.0151 177.5128 177.7050 179.5291 180.2478 180.6814 181.6300 182.1940 182.3732 184.0493 184.6781 186.9572 187.5745 187.9749 188.4681 189.9832 190.4817 192.0324 192.7020 194.6448 197.1572 198.4511 200.3853 200.8671 202.9764 216.1945 231.8298 237.3951 464.5680 635.6666 636.1783 646.5542 893.8464 1193.5927 1193.7661 1196.2974 1203.0952 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 0.886952 -0.355068 -0.661271 -0.389498 -0.499111 -0.191298 0.040349 -0.248374 0.237067 0.108471 0.100047 0.092269 0.097901 0.086623 0.206056 0.277271 0.211615 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O N C C C H H H H H H H H 14.1130 8.3551 8.6613 8.3895 8.4991 7.1913 5.9597 6.2484 5.7629 0.8915 0.9000 0.9077 0.9021 0.9134 0.7939 0.7227 0.7884 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8870 -0.3551 -0.6613 -0.3895 -0.4991 -0.1913 0.0403 -0.2484 0.2371 0.1085 0.1000 0.0923 0.0979 0.0866 0.2061 0.2773 0.2116 5.2412 2.0842 1.9349 2.1344 1.9970 3.2736 3.8472 3.9071 4.2227 0.9902 1.0040 1.0047 1.0084 1.0135 0.9959 0.9837 0.9973 5.2412 2.0842 1.9349 2.1344 1.9970 3.2736 3.8472 3.9071 4.2227 0.9902 1.0040 1.0047 1.0084 1.0135 0.9959 0.9837 0.9973 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 1.1791 1.8589 1.1624 0.8948 0.8567 0.9233 1.8623 1.3442 0.9291 0.9412 0.9619 0.9761 1.0008 0.9858 0.9795 0.9823 0 1 0 2 0 3 0 8 1 6 3 15 4 8 5 8 5 14 5 16 6 7 6 9 6 10 7 11 7 12 7 13 -0.005670956 -816.357615576704 -9.07720 8.61916 -0.45805 0.76065 0.14556 0.90620 0.10935 -0.26330 -0.15394 1.02699 2.61040