Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 43 44 45 46 47 48 49 50 O O O O O O C C C C C C C C C C C C 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 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 372.2424999999997 AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51nOOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:.7876,.8469,-1.302;-1.5662,2.2463,-1.5093;3.9399,-.5515,1.7311;-.6737,-2.9041,-1.9035;-4.409,-1.3565,1.5043;-4.6833,1.1769,1.9105;-1.0546,-.5529,-2.0801;-.0796,.5695,-2.4;1.3167,-.1873,-.6337;-2.0388,-.0779,-1.031;-.301,-1.7803,-1.6127;-.85,1.839,-2.661;2.3693,.0764,.2189;.8523,-1.5084,-.7672;3.0742,1.3503,.5518;4.2037,.8574,1.4891;2.9409,-.9581,.9365;-2.2223,1.2777,-.8148;1.4766,-2.5308,-.0383;-2.7833,-.9782,-.2576;2.5203,-2.2814,.8267;5.5772,1.0039,.8984;-3.1063,1.7328,.1661;-3.6623,-.5481,.7136;-3.8187,.835,.9355;5.8943,.1825,-.3131;6.4364,1.865,1.4357;-4.236,-2.7534,1.368;-4.8263,2.5504,2.2241;-1.5781,-.8102,-3.0053;.5197,.3142,-3.2798;-.1842,2.6621,-2.9185;-1.5272,1.674,-3.5047;3.4715,1.8563,-.3301;2.4239,2.0607,1.0646;4.1596,1.3593,2.4559;1.114,-3.5445,-.1472;-2.6623,-2.039,-.4323;2.9889,-3.0746,1.3926;-3.2121,2.8005,.3087;5.1421,.3037,-1.0962;6.8599,.4595,-.7333;5.9317,-.8821,-.0738;7.4167,2.0307,1.0065;6.1892,2.4361,2.3225;-4.8893,-3.2189,2.1024;-3.2062,-3.0594,1.5708;-4.5206,-3.1071,.3736;-5.5352,2.6062,3.0466;-5.2211,3.1234,1.3818;-3.8807,2.9944,2.5443; 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 1663 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1207 ENuc 2811.6086790525 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 4.931e-06 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.394 sec Total time needed 0.785 sec 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 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 1 372.2424999999997 AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51nOOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:.7876,.8469,-1.302;-1.5662,2.2463,-1.5093;3.9399,-.5515,1.7311;-.6737,-2.9041,-1.9035;-4.409,-1.3565,1.5043;-4.6833,1.1769,1.9105;-1.0546,-.5529,-2.0801;-.0796,.5695,-2.4;1.3167,-.1873,-.6337;-2.0388,-.0779,-1.031;-.301,-1.7803,-1.6127;-.85,1.839,-2.661;2.3693,.0764,.2189;.8523,-1.5084,-.7672;3.0742,1.3503,.5518;4.2037,.8574,1.4891;2.9409,-.9581,.9365;-2.2223,1.2777,-.8148;1.4766,-2.5308,-.0383;-2.7833,-.9782,-.2576;2.5203,-2.2814,.8267;5.5772,1.0039,.8984;-3.1063,1.7328,.1661;-3.6623,-.5481,.7136;-3.8187,.835,.9355;5.8943,.1825,-.3131;6.4364,1.865,1.4357;-4.236,-2.7534,1.368;-4.8263,2.5504,2.2241;-1.5781,-.8102,-3.0053;.5197,.3142,-3.2798;-.1842,2.6621,-2.9185;-1.5272,1.674,-3.5047;3.4715,1.8563,-.3301;2.4239,2.0607,1.0646;4.1596,1.3593,2.4559;1.114,-3.5445,-.1472;-2.6623,-2.039,-.4323;2.9889,-3.0746,1.3926;-3.2121,2.8005,.3087;5.1421,.3037,-1.0962;6.8599,.4595,-.7333;5.9317,-.8821,-.0738;7.4167,2.0307,1.0065;6.1892,2.4361,2.3225;-4.8893,-3.2189,2.1024;-3.2062,-3.0594,1.5708;-4.5206,-3.1071,.3736;-5.5352,2.6062,3.0466;-5.2211,3.1234,1.3818;-3.8807,2.9944,2.5443; 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" 372.2424999999997 AuxInfo=1/0/N:27,26,28,29,19,21,20,15,23,12,22,14,10,13,17,16,18,24,25,8,7,11,9,4,5,6,2,3,1/CRV:1.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,22.3,23.3,24.1/rA:51nOOOO1OOCCC3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s7;s4s7;s2s8;s9;s9s11;s13;s3s15;s3s13;s2s10;s14;s10;s17s19;s16;s18;s5s20;s6s23s24;s22;s22;s5;s6;s7;s8;s12;s12;s15;s15;s16;s19;s20;s21;s23;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:.7876,.8469,-1.302;-1.5662,2.2463,-1.5093;3.9399,-.5515,1.7311;-.6737,-2.9041,-1.9035;-4.409,-1.3565,1.5043;-4.6833,1.1769,1.9105;-1.0546,-.5529,-2.0801;-.0796,.5695,-2.4;1.3167,-.1873,-.6337;-2.0388,-.0779,-1.031;-.301,-1.7803,-1.6127;-.85,1.839,-2.661;2.3693,.0764,.2189;.8523,-1.5084,-.7672;3.0742,1.3503,.5518;4.2037,.8574,1.4891;2.9409,-.9581,.9365;-2.2223,1.2777,-.8148;1.4766,-2.5308,-.0383;-2.7833,-.9782,-.2576;2.5203,-2.2814,.8267;5.5772,1.0039,.8984;-3.1063,1.7328,.1661;-3.6623,-.5481,.7136;-3.8187,.835,.9355;5.8943,.1825,-.3131;6.4364,1.865,1.4357;-4.236,-2.7534,1.368;-4.8263,2.5504,2.2241;-1.5781,-.8102,-3.0053;.5197,.3142,-3.2798;-.1842,2.6621,-2.9185;-1.5272,1.674,-3.5047;3.4715,1.8563,-.3301;2.4239,2.0607,1.0646;4.1596,1.3593,2.4559;1.114,-3.5445,-.1472;-2.6623,-2.039,-.4323;2.9889,-3.0746,1.3926;-3.2121,2.8005,.3087;5.1421,.3037,-1.0962;6.8599,.4595,-.7333;5.9317,-.8821,-.0738;7.4167,2.0307,1.0065;6.1892,2.4361,2.3225;-4.8893,-3.2189,2.1024;-3.2062,-3.0594,1.5708;-4.5206,-3.1071,.3736;-5.5352,2.6062,3.0466;-5.2211,3.1234,1.3818;-3.8807,2.9944,2.5443; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2935 GEPOL Volume 2476.9170 GEPOL Surface-area 1398.4400 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1341.13491598 2811.60867905 -4152.74359504 -7419.13905377 3266.39545873 -0.04682880 -2676.56054547 1335.42562949 2.00427526 104.000026275392 104.000026275392 208.000052550783 -127.803026792483 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 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22.7446 22.8343 23.1100 23.1640 23.2482 23.3900 23.5180 23.6936 23.7148 23.8404 23.9868 24.1107 24.1948 24.3611 24.4828 24.5946 24.6701 24.8577 25.0375 25.1124 25.1845 25.3740 25.6286 25.8114 25.8647 26.0738 26.1924 26.3044 26.4129 26.5041 26.6080 26.7342 26.8590 26.9048 27.1212 27.3206 27.3961 27.4095 27.4894 27.7150 27.7941 27.8750 28.0791 28.1747 28.1992 28.3985 28.5178 28.5521 28.5714 28.7024 28.8562 28.8837 29.1444 29.3307 29.3679 29.5479 29.6321 29.8111 29.8336 29.9904 30.2067 30.4374 30.5054 30.6204 30.6673 30.8488 31.0321 31.1382 31.1832 31.3624 31.5484 31.7056 31.8250 31.9054 31.9917 32.1179 32.3581 32.4983 32.5394 32.6111 32.7930 33.0814 33.1985 33.2840 33.3489 33.4338 33.6051 33.7097 33.8408 34.1265 34.2535 34.3521 34.5471 34.6338 34.6734 34.8805 35.0016 35.1928 35.4713 35.5483 35.6251 35.6562 35.7270 35.8754 36.0673 36.1995 36.3791 36.4682 36.7921 36.8505 36.8965 37.2306 37.3607 37.5413 37.6247 37.7826 37.8196 37.9503 38.0619 38.1820 38.3035 38.4279 38.6174 38.7432 38.8915 39.0431 39.1803 39.2873 39.5131 39.7282 39.8077 40.0648 40.1248 40.1965 40.3419 40.5175 40.5681 40.7035 40.8571 41.1214 41.2516 41.3329 41.4007 41.5392 41.6336 41.6613 41.8298 41.9111 42.0361 42.1971 42.2643 42.4011 42.4778 42.5546 42.6502 42.7259 42.9618 43.0148 43.1079 43.4162 43.5429 43.5775 43.7278 43.9312 43.9622 44.1578 44.3675 44.4977 44.5591 44.6347 44.8019 44.9655 45.0357 45.1520 45.2982 45.4405 45.7413 45.8257 45.8828 46.0387 46.1085 46.2820 46.3452 46.5309 46.7313 46.9606 47.1088 47.1991 47.3686 47.5951 47.6597 47.7807 48.1994 48.3030 48.4949 48.6406 48.7947 48.9574 49.2397 49.4758 49.6376 49.8543 49.9459 50.2081 50.3098 50.4995 50.8216 51.0810 51.3424 51.4342 51.6921 51.7043 52.0957 52.2011 52.5269 52.9240 53.1770 53.3273 53.4494 53.7024 53.8614 54.1352 54.3509 54.6621 54.8899 55.1146 55.2219 55.3327 55.4890 55.7645 55.9473 56.0549 56.3448 56.3771 56.5886 56.7551 56.8645 56.9511 57.6112 57.7216 58.1183 58.3563 58.4106 58.5755 58.6490 58.9454 59.1781 59.2016 59.3892 59.6727 59.9095 60.1822 60.2481 60.7243 60.7710 60.9590 61.0388 61.1177 61.4789 61.7905 61.8826 62.1689 62.2585 62.5376 62.7770 62.8356 63.1048 63.3236 63.5637 63.7003 63.8156 64.1392 64.2916 64.3347 64.5663 64.9113 65.1064 65.3899 65.4058 65.6228 65.8884 66.2324 66.4609 66.6659 67.0309 67.2989 67.4699 67.9108 68.0831 68.4174 68.9059 69.1461 69.2295 69.4824 69.5695 69.6077 69.8050 69.9181 70.1094 70.2659 70.9880 71.1160 71.3970 71.4671 71.7725 72.0369 72.1038 72.3680 72.4917 72.7212 72.7730 72.9930 73.3853 73.4581 73.5752 73.7929 73.8542 74.1646 74.2295 74.5121 74.6391 74.9584 75.0731 75.3011 75.6150 75.9455 75.9562 76.1575 76.3176 76.4587 76.6128 76.6422 76.7567 76.8648 76.9781 77.1276 77.2713 77.4637 77.5578 77.8078 77.8681 78.0452 78.3060 78.5286 78.5908 78.8323 78.8472 79.0743 79.1717 79.4230 79.4341 79.5975 79.6450 79.8269 79.9030 79.9572 80.1088 80.2807 80.4795 80.6213 80.7009 80.7723 80.9024 80.9468 81.1445 81.3182 81.4089 81.5080 81.6238 81.7452 81.8442 81.9297 82.1417 82.1824 82.2839 82.4164 82.5013 82.6589 82.7152 82.8364 83.1366 83.2004 83.3735 83.4791 83.5213 83.8327 83.9208 83.9849 84.1290 84.2264 84.4073 84.6105 84.7016 84.7535 84.8564 85.1316 85.3479 85.4041 85.5513 85.6062 85.6696 85.7951 85.8542 86.0890 86.1862 86.3305 86.5098 86.6537 86.6673 86.9753 87.0294 87.1235 87.1564 87.1706 87.2786 87.5443 87.6720 87.7940 87.8996 87.9761 88.1707 88.2211 88.2488 88.4512 88.6731 88.8180 88.8631 89.0581 89.1726 89.4502 89.5501 89.6433 89.8618 89.9279 90.0585 90.1817 90.3209 90.3283 90.7394 90.7588 90.7840 91.0166 91.0732 91.2095 91.4011 91.5429 91.7139 91.7205 91.9021 91.9908 92.2025 92.3240 92.3938 92.4780 92.6475 92.6993 92.9916 93.0122 93.2892 93.3809 93.5082 93.6817 93.6909 93.8206 93.8549 93.9435 94.0727 94.1309 94.4005 94.4680 94.5569 94.8035 94.8790 94.9389 94.9870 95.1961 95.3254 95.3645 95.4340 95.5618 95.8018 95.8887 95.9614 96.1350 96.4729 96.5138 96.6341 96.7478 96.8218 96.9312 97.0565 97.1060 97.1317 97.3097 97.3664 97.6853 97.7098 97.8901 98.0354 98.0608 98.3484 98.5099 98.7332 98.7604 98.9035 98.9889 99.1994 99.2423 99.4258 99.5450 99.7553 99.7628 99.8964 100.0604 100.1289 100.3340 100.3595 100.6464 100.7992 101.0052 101.1913 101.2376 101.4037 101.5821 101.6509 101.7484 101.7748 102.0520 102.2456 102.3777 102.4725 102.5998 102.7721 102.9058 103.0197 103.3653 103.4243 103.6038 103.7030 103.9296 104.0690 104.2165 104.4233 104.4902 104.7707 104.8982 105.1742 105.3068 105.3630 105.5012 105.8239 105.9930 106.0089 106.1744 106.2912 106.3939 106.4553 106.5881 106.8144 106.9307 106.9448 107.2223 107.3304 107.4954 107.5556 107.7779 108.0002 108.0687 108.2102 108.4186 108.5813 108.6427 108.9260 109.1595 109.3406 109.5260 109.6389 109.8053 109.8497 110.0178 110.2028 110.4122 110.7065 110.7861 111.0835 111.1959 111.3235 111.4931 111.6692 111.7221 111.8782 112.0013 112.1004 112.3583 112.4580 112.7942 112.8606 112.9841 113.2004 113.2606 113.3940 113.5650 113.6660 113.7892 113.8792 114.1312 114.3189 114.4110 114.5669 114.9905 115.0258 115.1012 115.2214 115.3927 115.4811 115.7132 115.7659 115.9007 115.9428 116.0008 116.1454 116.1819 116.3313 116.6268 116.7285 117.1749 117.2047 117.4637 117.5980 117.6996 117.8225 118.0126 118.0875 118.1889 118.2926 118.5047 118.6170 118.7379 119.1535 119.2261 119.3480 119.4865 119.5480 119.8849 119.9823 120.1375 120.2313 120.3434 120.6332 120.7247 120.9434 121.0341 121.3357 121.3778 121.5953 121.7118 121.8325 122.1151 122.4240 122.5812 122.8749 123.0515 123.2201 123.3746 123.5678 123.9651 124.2043 124.5170 124.6150 124.7489 125.0928 125.1850 125.5858 125.8189 125.8917 126.0966 126.2125 126.3045 126.5535 126.7497 126.8378 126.9883 127.0938 127.4312 127.5915 127.6733 127.9643 128.3985 128.6223 128.6873 128.8513 129.1082 129.2929 129.6941 130.0295 130.6394 130.8866 130.9821 131.2964 131.4286 131.5907 131.6917 131.9529 132.0115 132.2074 132.3368 132.9991 133.1488 133.4446 133.7724 134.0078 134.0813 134.3641 134.6392 134.7016 134.9176 135.1312 135.2491 135.3202 135.5472 135.6861 135.7571 136.0652 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167.1048 167.5000 168.1624 168.6781 168.9072 169.6867 169.9242 170.2573 170.7454 172.3285 174.3452 175.5478 176.7067 177.1830 177.5901 177.6232 177.8109 179.6452 180.7911 182.3869 182.6830 183.5598 183.9473 184.3333 184.9487 185.7232 186.3838 186.4909 186.5359 187.5467 189.6146 189.7581 190.3410 190.8214 191.1143 191.2372 191.8995 192.6558 193.2231 193.4844 193.7493 194.7616 196.1347 197.3738 200.9109 201.5888 202.2584 202.6353 203.5033 204.9554 207.2455 207.5343 208.9534 210.8127 619.0286 620.1569 624.6160 629.2575 630.5911 632.1040 633.5311 633.9858 634.9065 635.5867 636.1479 636.3238 638.5917 639.2426 641.4110 642.5974 643.6499 644.4502 645.2232 646.3048 649.9849 654.9302 657.4219 1200.9173 1207.0395 1211.7724 1212.1343 1214.5130 1217.7042 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 43 44 45 46 47 48 49 50 O O O O O O C C C C C C C C C C C C 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 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