Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 43 44 45 46 47 48 49 50 F F F O O O O O N 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 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 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 5 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.7023,-.0374,-.3618;7.3525,-.8718,-2.2394;5.6658,.4674,-2.1683;-2.2902,2.6523,.5187;.8128,-1.2429,1.4552;-3.1585,2.2088,2.4935;5.5204,-1.6192,-1.3947;-1.8499,4.0126,2.194;-4.0662,-.7479,-1.0349;-2.232,.2889,.1528;-2.8684,-.834,-.4149;-4.1374,1.6141,-.566;-4.6746,.4067,-1.1116;-2.9219,1.5152,.049;-.9723,.1352,.7668;-1.0185,-2.2548,.2734;-2.2371,-2.0929,-.3328;-.3992,-1.1025,.817;-6.0213,.4119,-1.7751;-4.8819,2.9068,-.6923;-.3641,-3.5965,.3743;-7.1416,.1523,-.7689;1.9467,-1.3116,.6973;1.9723,-1.046,-.666;3.1127,-1.6663,1.3673;-2.4054,3.0246,1.7995;3.1716,-1.1346,-1.3577;4.309,-1.7458,.6764;4.3266,-1.4785,-.6825;-3.3316,2.505,3.886;6.2878,-.5276,-1.5321;-.4441,.979,1.1923;-2.7449,-2.9479,-.7618;-6.1982,1.3579,-2.2878;-6.0329,-.3691,-2.5359;-4.414,3.7203,-.1439;-4.9491,3.2149,-1.7371;-5.9024,2.8102,-.3213;.5684,-3.6375,-.1924;-.1243,-3.8506,1.4077;-1.0203,-4.3717,-.0179;-8.111,.1514,-1.2673;-7.0142,-.8162,-.285;-7.1707,.9136,.0116;1.0765,-.7693,-1.2055;3.0837,-1.8799,2.4278;3.1892,-.9456,-2.4227;5.2134,-2.0345,1.1956;-3.8393,3.459,4.0207;-2.3742,2.5143,4.4049;-3.9501,1.705,4.2802; 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 1739 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 1241 ENuc 3038.8446858483 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 1 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 4.390e-06 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.317 sec Total time needed 0.651 sec 9 9 9 8 8 8 8 8 7 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 1 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.7023,-.0374,-.3618;7.3525,-.8717,-2.2394;5.6658,.4674,-2.1683;-2.2902,2.6523,.5187;.8128,-1.2429,1.4552;-3.1585,2.2088,2.4935;5.5204,-1.6192,-1.3947;-1.8499,4.0126,2.194;-4.0662,-.7479,-1.0349;-2.232,.2889,.1528;-2.8684,-.834,-.4149;-4.1374,1.6141,-.566;-4.6746,.4067,-1.1116;-2.9219,1.5152,.049;-.9723,.1352,.7668;-1.0185,-2.2548,.2734;-2.2371,-2.0929,-.3328;-.3992,-1.1025,.817;-6.0213,.4119,-1.7751;-4.8819,2.9068,-.6923;-.3641,-3.5965,.3743;-7.1416,.1523,-.7689;1.9467,-1.3116,.6973;1.9723,-1.046,-.666;3.1127,-1.6663,1.3673;-2.4054,3.0246,1.7995;3.1716,-1.1346,-1.3577;4.309,-1.7458,.6764;4.3266,-1.4785,-.6825;-3.3316,2.505,3.886;6.2878,-.5276,-1.5321;-.4441,.979,1.1923;-2.7449,-2.9479,-.7618;-6.1982,1.3579,-2.2878;-6.0329,-.3691,-2.5359;-4.414,3.7203,-.1439;-4.9491,3.2149,-1.7371;-5.9024,2.8102,-.3213;.5684,-3.6375,-.1924;-.1243,-3.8506,1.4077;-1.0203,-4.3717,-.0179;-8.111,.1514,-1.2673;-7.0142,-.8162,-.285;-7.1707,.9136,.0116;1.0765,-.7693,-1.2055;3.0837,-1.8799,2.4278;3.1892,-.9455,-2.4227;5.2134,-2.0345,1.1956;-3.8393,3.459,4.0207;-2.3742,2.5143,4.4049;-3.9501,1.705,4.2802; 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" 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.7023,-.0374,-.3618;7.3525,-.8718,-2.2394;5.6658,.4674,-2.1683;-2.2902,2.6523,.5187;.8128,-1.2429,1.4552;-3.1585,2.2088,2.4935;5.5204,-1.6192,-1.3947;-1.8499,4.0126,2.194;-4.0662,-.7479,-1.0349;-2.232,.2889,.1528;-2.8684,-.834,-.4149;-4.1374,1.6141,-.566;-4.6746,.4067,-1.1116;-2.9219,1.5152,.049;-.9723,.1352,.7668;-1.0185,-2.2548,.2734;-2.2371,-2.0929,-.3328;-.3992,-1.1025,.817;-6.0213,.4119,-1.7751;-4.8819,2.9068,-.6923;-.3641,-3.5965,.3743;-7.1416,.1523,-.7689;1.9467,-1.3116,.6973;1.9723,-1.046,-.666;3.1127,-1.6663,1.3673;-2.4054,3.0246,1.7995;3.1716,-1.1346,-1.3577;4.309,-1.7458,.6764;4.3266,-1.4785,-.6825;-3.3316,2.505,3.886;6.2878,-.5276,-1.5321;-.4441,.979,1.1923;-2.7449,-2.9479,-.7618;-6.1982,1.3579,-2.2878;-6.0329,-.3691,-2.5359;-4.414,3.7203,-.1439;-4.9491,3.2149,-1.7371;-5.9024,2.8102,-.3213;.5684,-3.6375,-.1924;-.1243,-3.8506,1.4077;-1.0203,-4.3717,-.0179;-8.111,.1514,-1.2673;-7.0142,-.8162,-.285;-7.1707,.9136,.0116;1.0765,-.7693,-1.2055;3.0837,-1.8799,2.4278;3.1892,-.9456,-2.4227;5.2134,-2.0345,1.1956;-3.8393,3.459,4.0207;-2.3742,2.5143,4.4049;-3.9501,1.705,4.2802; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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 3004 GEPOL Volume 2707.3237 GEPOL Surface-area 1557.7173 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1581.00966751 3038.84468585 -4619.85435336 -8206.62782630 3586.77347294 -0.03552274 -3155.75000752 1574.74034000 2.00398118 112.999999018122 112.999999018122 225.999998036245 -144.851097991044 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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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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15.4424 15.5447 15.6137 15.6142 15.7581 15.9137 15.9702 16.0570 16.1332 16.2945 16.3347 16.4178 16.4905 16.5684 16.6323 16.9539 17.0586 17.0757 17.2351 17.3977 17.5751 17.6511 17.8353 17.9836 18.0839 18.2097 18.2680 18.4698 18.5080 18.6723 18.7096 18.8135 18.9510 19.0996 19.2601 19.3297 19.3828 19.5848 19.6096 19.8560 19.9694 20.0280 20.1682 20.3060 20.4126 20.6937 20.8323 20.8592 20.9370 21.0042 21.2273 21.3473 21.4641 21.5086 21.5823 21.6048 21.7097 21.8634 22.0335 22.1651 22.4230 22.4761 22.6569 22.7075 22.7772 22.9474 23.1140 23.2850 23.4041 23.4507 23.5666 23.6159 23.8381 24.0372 24.0776 24.2515 24.3357 24.4186 24.5573 24.7202 24.7515 24.9544 24.9922 25.0571 25.2466 25.3440 25.4220 25.4914 25.7492 25.8534 25.9824 26.0960 26.2670 26.3661 26.4369 26.4926 26.6258 26.7554 26.8346 26.9145 26.9905 27.2034 27.3665 27.4694 27.6008 27.6618 27.7894 27.8525 27.9294 28.2227 28.3234 28.4156 28.5319 28.5925 28.6869 28.7796 28.9672 29.1272 29.2395 29.2984 29.4737 29.6538 29.8371 29.9212 29.9532 30.0865 30.1097 30.3235 30.4068 30.5453 30.7297 30.9197 31.0376 31.0981 31.2140 31.3210 31.4790 31.6410 31.9589 32.0394 32.1420 32.2160 32.4783 32.5189 32.6653 32.9604 33.1050 33.2160 33.3122 33.4140 33.5153 33.7030 33.7632 33.9197 34.1495 34.2182 34.3822 34.5052 34.6031 34.7525 34.9764 35.1020 35.3841 35.3940 35.6190 35.6459 35.7671 36.0361 36.1010 36.2239 36.3508 36.5260 36.7226 36.9050 37.0573 37.1805 37.2760 37.4339 37.7966 37.9111 38.0251 38.1385 38.2249 38.4336 38.5054 38.6665 38.7245 38.9951 39.1784 39.2448 39.4426 39.6921 39.8629 40.0404 40.0972 40.1638 40.2092 40.5415 40.7331 40.8975 41.0649 41.1465 41.3127 41.3426 41.4957 41.6385 41.8036 42.0912 42.2070 42.3112 42.4221 42.5274 42.5749 42.6949 42.7107 42.9764 43.1349 43.2002 43.2961 43.3510 43.3750 43.5649 43.7281 43.7980 43.9484 44.1582 44.1721 44.2434 44.3921 44.6024 44.6997 44.8275 44.8804 45.1100 45.2629 45.3628 45.4689 45.5555 45.6527 45.7049 45.7379 45.9569 46.2539 46.5178 46.5736 46.6955 46.8028 46.8439 46.9719 47.1557 47.2569 47.4616 47.7399 47.8730 47.9503 48.1490 48.2297 48.4808 48.8129 48.9487 49.0665 49.1321 49.3580 49.3966 49.7877 50.0356 50.1156 50.3184 50.4162 50.6787 51.0485 51.1843 51.3469 51.4517 51.5649 51.7111 51.9499 52.2106 52.5372 52.5839 53.2997 53.4111 53.7298 53.8168 54.0461 54.3500 54.6225 54.8611 54.9978 55.2386 55.3119 55.4789 55.5807 55.7273 55.8495 56.1107 56.4184 56.5668 56.6209 56.8270 56.9612 56.9849 57.1644 57.3277 57.4559 57.8522 58.0171 58.0874 58.2706 58.4857 58.7461 59.0506 59.2878 59.5974 59.6107 60.0767 60.2009 60.3545 60.4568 60.7816 61.0466 61.0871 61.2702 61.4052 61.6620 61.8827 61.9609 62.2612 62.2934 62.5203 62.8424 63.1168 63.2941 63.5636 63.7412 63.9434 64.2018 64.4846 64.6912 64.9865 65.0308 65.1400 65.3311 65.5374 65.7452 65.8581 65.9445 66.1027 66.1641 66.5532 66.6275 66.6798 67.1234 67.1945 67.5669 67.7403 67.8962 68.3086 68.4123 68.6261 68.8352 69.0898 69.2740 69.8724 69.8882 70.1932 70.2813 70.5603 70.8490 70.8926 71.1844 71.3762 71.4801 71.7789 71.8764 72.0897 72.4435 72.5097 72.5846 72.8936 72.9181 73.2188 73.2528 73.4287 73.6598 74.2349 74.4602 74.7726 74.8594 75.1396 75.2879 75.5525 75.6225 75.7552 75.9322 76.0071 76.1417 76.6436 76.7949 76.9510 77.1909 77.3007 77.5142 77.7221 77.8173 77.8869 78.1235 78.2199 78.3839 78.4670 78.6073 78.7425 78.7777 78.9607 79.1375 79.2320 79.3208 79.4094 79.5575 79.5771 79.7566 79.8154 79.9775 80.1125 80.1775 80.2969 80.4870 80.6399 80.9674 81.0072 81.2017 81.2871 81.5016 81.6009 81.8629 81.9242 81.9355 82.1523 82.2512 82.3948 82.4399 82.5026 82.5819 82.6270 82.8125 82.9745 83.0249 83.2640 83.4017 83.5494 83.6666 83.7105 83.9028 83.9938 84.1500 84.3528 84.5001 84.6073 84.7325 84.7960 84.9187 85.0387 85.1823 85.2091 85.3110 85.5892 85.6169 85.6676 85.7655 85.9446 86.0558 86.1233 86.1499 86.4071 86.4630 86.6971 86.7939 86.8454 86.9650 87.1959 87.2559 87.3086 87.4869 87.5468 87.7768 87.8047 87.9122 88.0571 88.1983 88.3012 88.4969 88.5508 88.6689 88.7644 88.8044 88.8848 89.3721 89.4726 89.5615 89.6964 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