Orca 4.2.1 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 29 30 31 32 33 34 35 O O N N N N N 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 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.9863,1.5788,-.0672;-.5361,2.941,-.1059;1.783,-.6958,.0141;-.0808,.6293,-.0292;-2.1278,1.2566,-.044;-.8463,-.5078,.0112;-3.2806,2.0039,-.0679;3.1974,-1.094,.0308;-3.2582,-1.0055,.0349;-2.0683,-.1085,.0022;3.9045,-.5473,1.2694;3.1933,-2.6188,.0845;3.9094,-.6363,-1.2405;1.3289,.5553,-.0299;-.8472,1.7687,-.0658;-3.2755,-1.908,-1.1969;-3.2746,-1.8195,1.3269;-4.1429,-.3677,.013;1.0934,-1.4323,.0469;4.9294,-.9192,1.3034;3.9501,.5407,1.2707;3.4033,-.8703,2.1828;2.6949,-3.048,-.7868;2.6891,-2.9859,.9805;4.2149,-2.9972,.1014;3.9542,.4487,-1.3196;4.9348,-1.0084,-1.2434;3.4125,-1.0242,-2.1307;-2.4132,-2.5748,-1.2113;-3.2712,-1.3294,-2.1208;-4.1751,-2.5233,-1.194;-3.2756,-1.1774,2.2079;-2.4093,-2.4797,1.39;-4.1715,-2.4375,1.365;-3.2875,2.6338,.7236;-3.3046,2.5544,-.9161; 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 Number of auxiliary basis functions 1042 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 793 ENuc 1310.2900285654 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.014e-05 Time for diagonalization 0.154 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.271 sec 8 8 7 7 7 7 7 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 1 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.9863,1.5788,-.0672;-.5361,2.941,-.1059;1.783,-.6958,.0141;-.0808,.6293,-.0292;-2.1278,1.2566,-.044;-.8463,-.5078,.0112;-3.2806,2.0039,-.0679;3.1974,-1.094,.0308;-3.2582,-1.0055,.0349;-2.0683,-.1085,.0022;3.9045,-.5473,1.2694;3.1933,-2.6188,.0845;3.9094,-.6363,-1.2405;1.3289,.5553,-.0299;-.8472,1.7687,-.0658;-3.2755,-1.908,-1.1969;-3.2746,-1.8195,1.3269;-4.1429,-.3677,.013;1.0934,-1.4323,.0469;4.9294,-.9192,1.3034;3.9501,.5407,1.2707;3.4033,-.8703,2.1828;2.6949,-3.048,-.7868;2.6891,-2.9859,.9805;4.2149,-2.9972,.1014;3.9542,.4487,-1.3196;4.9348,-1.0084,-1.2434;3.4125,-1.0242,-2.1307;-2.4132,-2.5748,-1.2113;-3.2712,-1.3294,-2.1208;-4.1751,-2.5233,-1.194;-3.2756,-1.1774,2.2079;-2.4093,-2.4797,1.39;-4.1715,-2.4375,1.365;-3.2875,2.6339,.7236;-3.3046,2.5544,-.9161; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 222.13929999999988 AuxInfo=1/0/N:16,17,11,12,13,9,10,14,15,8,7,3,6,5,4,1,2/E:(1,2)(3,4,5)/CRV:7.3,8.3,9.3,13.2,16.1,17.1/rA:36nO1O1NNNN2NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s3;;s5s6s9;s8;s8;s8;s1s3s4;s2s4s5;s9;s9;s9;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s16;s17;s17;s17;s7;s7;/rC:1.9863,1.5788,-.0672;-.5361,2.941,-.1059;1.783,-.6958,.0141;-.0808,.6293,-.0292;-2.1278,1.2566,-.044;-.8463,-.5078,.0112;-3.2806,2.0039,-.0679;3.1974,-1.094,.0308;-3.2582,-1.0055,.0349;-2.0683,-.1085,.0022;3.9045,-.5473,1.2694;3.1933,-2.6188,.0845;3.9094,-.6363,-1.2405;1.3289,.5553,-.0299;-.8472,1.7687,-.0658;-3.2755,-1.908,-1.1969;-3.2746,-1.8195,1.3269;-4.1429,-.3677,.013;1.0934,-1.4323,.0469;4.9294,-.9192,1.3034;3.9501,.5407,1.2707;3.4033,-.8703,2.1828;2.6949,-3.048,-.7868;2.6891,-2.9859,.9805;4.2149,-2.9972,.1014;3.9542,.4487,-1.3196;4.9348,-1.0084,-1.2434;3.4125,-1.0242,-2.1307;-2.4132,-2.5748,-1.2113;-3.2712,-1.3294,-2.1208;-4.1751,-2.5233,-1.194;-3.2756,-1.1774,2.2079;-2.4093,-2.4797,1.39;-4.1715,-2.4375,1.365;-3.2875,2.6338,.7236;-3.3046,2.5544,-.9161; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1540 GEPOL Volume 1768.7031 GEPOL Surface-area 964.4798 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -816.84231191 1310.29002857 -2127.13234047 -3712.42523164 1585.29289117 -0.04589186 -1630.17961480 813.33730290 2.00430942 64.999905096336 64.999905096336 129.999810192671 -78.092210091083 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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39.2648 39.2980 39.3019 39.6226 39.7301 40.0493 40.4646 40.5381 40.5826 40.7418 41.2181 41.4802 41.6906 41.9211 42.2509 42.4754 42.5588 42.7023 43.0159 43.1580 43.2193 43.3402 43.3954 43.5749 43.6876 43.7360 44.0042 44.1399 44.2209 44.3248 44.3561 44.7838 45.0011 45.0914 45.1503 45.4878 45.8263 45.9128 46.3015 46.5335 46.7178 46.7460 46.8479 47.0073 47.1040 47.2649 47.5231 48.1942 48.4091 48.5533 48.6969 48.9939 49.2653 49.6718 49.7806 50.1344 50.1625 50.2965 50.5991 51.0908 51.4750 52.1765 52.2614 52.7156 52.7943 53.6316 53.8175 54.1467 54.3877 55.4250 55.6786 56.0018 56.3596 56.5090 56.9199 57.3366 57.7076 58.3527 58.7351 59.2676 59.4662 59.8983 60.0189 60.1241 60.6387 60.8251 60.9418 61.5575 61.8401 62.2005 62.4267 63.0567 63.2123 63.5067 63.9326 64.4279 64.4650 64.9232 65.6518 66.0172 66.3999 66.9293 67.3704 67.5846 68.0872 68.2840 69.0893 69.3695 69.5794 70.0740 70.1907 70.7079 71.0597 71.1786 71.1981 71.7453 71.8397 71.9371 72.0739 72.3805 72.6911 73.2598 73.3065 73.5653 74.3682 74.4721 74.7959 75.1618 75.5791 75.7163 76.2416 76.4434 76.8053 76.9106 77.2299 77.3312 77.7058 77.9015 78.0405 78.2633 78.7857 78.9001 79.2857 79.3568 79.3940 79.5169 79.7681 79.8244 80.5301 80.5670 80.8136 80.8258 80.8913 81.1358 81.3296 81.5529 81.8380 82.4585 82.5703 82.6094 83.0202 83.1853 83.2899 83.3193 83.5423 84.1443 84.1965 84.4845 84.5049 84.7462 84.9044 85.3071 85.4305 85.4759 86.0211 86.1081 86.3413 86.5335 86.5821 86.6247 86.7823 87.2749 87.4243 87.8272 88.1580 88.4872 88.6919 89.0544 89.1114 89.2735 89.3636 89.3852 89.6203 89.7594 89.9687 90.1460 90.3085 90.4970 90.6424 90.7184 90.9076 91.0565 91.5901 91.9565 91.9681 92.0269 92.2464 92.7365 92.9240 93.0355 93.0611 93.1961 93.2420 93.4088 93.7585 93.9000 94.3666 94.3869 94.5468 94.7391 94.8150 95.0018 95.2353 95.4714 95.6483 95.8895 95.9497 96.0422 96.5270 96.9383 97.1396 97.2884 97.4948 97.8552 97.9260 98.1279 98.5767 98.5893 98.7379 99.0143 99.4211 99.5966 99.8714 100.2371 100.4739 100.8181 100.9742 100.9928 101.4362 101.4768 102.0322 102.2215 102.4185 102.5215 102.6594 103.1439 103.1822 103.6973 103.9416 104.0051 104.1814 104.5246 104.7611 105.0346 105.0957 105.3611 105.4142 105.7396 105.8811 105.9304 106.2248 106.4913 106.7436 107.2168 107.5148 107.6921 108.1368 108.2419 108.4476 108.8302 108.8613 109.2826 109.3946 109.4905 109.9328 110.1790 110.5908 110.8471 111.0226 111.1360 111.4556 111.5478 111.8611 112.0697 112.3708 112.7427 112.9330 113.0977 113.3427 113.5352 113.6128 113.6936 114.1062 114.1645 114.5278 114.5707 114.7581 114.7692 114.9140 115.3391 115.6143 115.7003 115.8807 116.1234 116.1628 116.3981 116.5931 116.6363 116.9862 117.1389 117.3386 117.4941 117.5052 117.6810 117.6926 118.0025 118.0797 118.1902 118.5485 118.6076 119.0248 119.6127 120.0929 120.5828 120.7289 121.5071 121.6199 121.8764 121.9105 122.1364 122.2986 122.7152 123.2000 123.4622 123.6080 124.0083 124.4269 124.8264 125.5155 125.7530 126.3104 126.7261 127.1655 127.3991 127.8146 127.9176 128.5155 128.6281 128.6538 129.1019 129.1892 129.2704 129.6895 129.9721 130.2530 130.3706 130.5364 130.8685 130.9379 131.2036 131.5129 131.6911 131.7118 132.0528 132.3273 132.4797 132.8012 132.9563 133.3162 133.5339 133.6003 133.7571 133.8838 134.0465 134.6081 134.7249 135.0999 135.7881 135.9405 136.2597 136.5712 137.1618 137.4030 137.4763 138.2074 138.5584 139.1240 139.2742 139.7153 140.3504 140.6773 141.2386 141.8525 141.8893 142.1609 142.6480 142.7429 143.0429 143.1794 143.6107 143.7016 144.2111 144.2258 144.4238 144.7031 145.3262 145.3569 145.5336 145.8260 145.9492 145.9719 146.1212 146.8719 146.9215 147.0328 147.0408 147.7566 147.9974 148.2618 148.3314 148.5247 148.5943 148.9645 148.9874 149.0334 149.1559 149.3867 149.5776 149.6503 149.7093 150.3846 150.7705 150.8399 151.3834 151.5031 152.0594 152.2132 152.2704 152.6342 153.1621 153.5932 153.9803 154.3786 154.4964 154.5677 154.7252 155.0275 155.2324 155.2415 155.6379 155.7501 156.5881 157.4624 157.5435 157.9767 158.0402 158.4525 158.6391 158.9367 158.9637 159.1322 159.3525 159.5361 159.9085 160.0675 160.2463 160.8439 160.9615 161.0759 161.9139 163.6049 164.7573 165.8220 165.9152 165.9644 168.7615 169.8930 170.7623 172.6185 172.8656 173.2200 174.0769 175.5166 176.0880 177.8401 178.1398 178.1462 179.1188 181.1760 181.6337 183.6108 185.3378 187.7866 188.8774 190.4612 192.8596 194.0355 194.1302 196.4976 197.7846 199.3037 203.9566 626.0802 633.6467 640.4334 645.3892 646.6313 646.7383 648.7908 649.5863 650.6157 651.6362 884.6367 886.3104 898.3617 900.8468 906.9315 1199.1554 1200.5674 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 O O N N N N N 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 -0.525800 -0.512143 -0.218625 0.062275 0.020334 -0.386520 -0.290349 0.196962 0.075178 0.213210 -0.308601 -0.298267 -0.309280 0.413347 0.353204 -0.287034 -0.287425 0.056015 0.177564 0.096910 0.102343 0.098676 0.109712 0.109341 0.095641 0.102687 0.096894 0.099069 0.089363 0.103815 0.097025 0.104331 0.090004 0.096510 0.181693 0.181939 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 O O N N N N N 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 8.5258 8.5121 7.2186 6.9377 6.9797 7.3865 7.2903 5.8030 5.9248 5.7868 6.3086 6.2983 6.3093 5.5867 5.6468 6.2870 6.2874 0.9440 0.8224 0.9031 0.8977 0.9013 0.8903 0.8907 0.9044 0.8973 0.9031 0.9009 0.9106 0.8962 0.9030 0.8957 0.9100 0.9035 0.8183 0.8181 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 -0.5258 -0.5121 -0.2186 0.0623 0.0203 -0.3865 -0.2903 0.1970 0.0752 0.2132 -0.3086 -0.2983 -0.3093 0.4133 0.3532 -0.2870 -0.2874 0.0560 0.1776 0.0969 0.1023 0.0987 0.1097 0.1093 0.0956 0.1027 0.0969 0.0991 0.0894 0.1038 0.0970 0.1043 0.0900 0.0965 0.1817 0.1819 1.9879 2.0029 3.2427 3.1280 3.2955 2.9252 3.0061 3.8671 3.8275 4.0249 3.8961 3.8965 3.8952 4.3102 4.3982 3.9429 3.9427 1.0516 1.0296 1.0050 1.0193 1.0095 1.0036 1.0038 1.0085 1.0194 1.0051 1.0093 1.0077 1.0027 1.0037 1.0023 1.0075 1.0039 1.0028 1.0023 1.9879 2.0029 3.2427 3.1280 3.2955 2.9252 3.0061 3.8671 3.8275 4.0249 3.8961 3.8965 3.8952 4.3102 4.3982 3.9429 3.9427 1.0516 1.0296 1.0050 1.0193 1.0095 1.0036 1.0038 1.0085 1.0194 1.0051 1.0093 1.0077 1.0027 1.0037 1.0023 1.0075 1.0039 1.0028 1.0023 -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 1.8403 1.9201 0.9047 1.3439 0.9432 0.9180 1.0258 1.1392 0.8984 1.1876 1.1688 1.7420 0.9829 0.9832 0.9552 0.9503 0.9549 0.9516 0.9292 0.9295 1.0199 0.9873 0.9873 0.9887 0.9872 0.9870 0.9910 0.9873 0.9872 0.9886 0.9861 0.9890 0.9954 0.9885 0.9860 0.9955 0 13 1 14 2 7 2 13 2 18 3 5 3 13 3 14 4 6 4 9 4 14 5 9 6 34 6 35 7 10 7 11 7 12 8 9 8 15 8 16 8 17 10 19 10 20 10 21 11 22 11 23 11 24 12 25 12 26 12 27 15 28 15 29 15 30 16 31 16 32 16 33 -0.015578495 -816.857890401144 4.66837 -6.75741 -2.08904 -19.59764 16.83139 -2.76626 0.70266 -0.60587 0.09680 3.46780 8.81444