Orca 5.0.2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N N N N N N 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 H 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.9938,.2025,1.6357;1.7785,-.2181,.2555;-5.6279,-1.4799,.1673;-3.925,-.3226,1.1583;-1.6696,-.33,1.0276;2.9323,-.1285,-2.4586;2.832,.54,.6272;4.3796,-1.4747,-1.6324;3.1128,-1.1067,-3.3291;3.978,-1.899,-2.8282;-7.4536,.1387,1.6374;-7.8391,1.287,2.5588;-8.018,.3845,.2452;-7.9274,-1.1824,2.2243;-5.2357,-.6135,.9188;-2.7907,-.8979,.6015;-.5001,-.7695,.5792;3.8018,.4795,-.2009;5.0064,1.2857,.0493;.6929,-.0647,1.1565;-2.7952,-1.9512,-.3133;3.7163,-.3667,-1.4044;-.3926,-1.812,-.3284;-1.5701,-2.3973,-.7703;6.16,1.1059,-.7137;5.0059,2.2603,1.053;7.2908,1.8732,-.4705;6.1336,3.0251,1.2873;7.283,2.8338,.5281;1.9625,.9225,-2.6819;-8.9235,1.3321,2.6539;-7.4994,2.246,2.1645;-7.4218,1.1562,3.5583;-7.8572,-.4481,-.4355;-9.0949,.5351,.326;-7.5936,1.2862,-.1987;-7.7145,-2.034,1.5813;-9.0079,-1.1405,2.3627;-7.4774,-1.363,3.2014;-3.7302,.43,1.8049;.461,.9921,1.3024;.9465,-.4937,2.1317;-3.7062,-2.4086,-.659;.5645,-2.1677,-.681;-1.5345,-3.2139,-1.4793;6.1962,.3634,-1.4988;4.1169,2.4285,1.6451;8.1782,1.7163,-1.069;6.1144,3.7795,2.0627;8.1629,3.4354,.7128;.9667,.5794,-2.4103;2.2271,1.7903,-2.0851;1.9786,1.2006,-3.7316; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2711.3334771704 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 8.067e-06 Time for diagonalization 0.544 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.822 sec 8 8 8 7 7 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.9938,.2025,1.6357;1.7785,-.2181,.2555;-5.6279,-1.4799,.1673;-3.925,-.3226,1.1583;-1.6696,-.33,1.0276;2.9323,-.1285,-2.4586;2.832,.54,.6272;4.3796,-1.4747,-1.6324;3.1128,-1.1067,-3.3291;3.978,-1.899,-2.8282;-7.4536,.1387,1.6374;-7.8391,1.287,2.5588;-8.018,.3845,.2452;-7.9274,-1.1824,2.2243;-5.2357,-.6135,.9188;-2.7907,-.8979,.6015;-.5001,-.7695,.5792;3.8018,.4795,-.2009;5.0064,1.2857,.0493;.6929,-.0647,1.1565;-2.7952,-1.9512,-.3133;3.7163,-.3667,-1.4044;-.3926,-1.812,-.3284;-1.5701,-2.3973,-.7703;6.16,1.1059,-.7137;5.0059,2.2603,1.053;7.2908,1.8732,-.4705;6.1336,3.0251,1.2873;7.283,2.8338,.5281;1.9625,.9225,-2.6819;-8.9235,1.3321,2.6539;-7.4994,2.246,2.1645;-7.4218,1.1562,3.5583;-7.8572,-.4481,-.4355;-9.0949,.5351,.326;-7.5936,1.2862,-.1987;-7.7145,-2.034,1.5813;-9.0079,-1.1405,2.3627;-7.4774,-1.363,3.2014;-3.7302,.43,1.8049;.461,.9921,1.3024;.9465,-.4937,2.1317;-3.7062,-2.4086,-.659;.5645,-2.1677,-.681;-1.5345,-3.2139,-1.4793;6.1962,.3634,-1.4988;4.1169,2.4285,1.6451;8.1782,1.7163,-1.069;6.1144,3.7795,2.0627;8.1629,3.4354,.7128;.9667,.5794,-2.4103;2.2271,1.7903,-2.0851;1.9786,1.2006,-3.7316; 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" 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.9938,.2025,1.6357;1.7785,-.2181,.2555;-5.6279,-1.4799,.1673;-3.925,-.3226,1.1583;-1.6696,-.33,1.0276;2.9323,-.1285,-2.4586;2.832,.54,.6272;4.3796,-1.4747,-1.6324;3.1128,-1.1067,-3.3291;3.978,-1.899,-2.8282;-7.4536,.1387,1.6374;-7.8391,1.287,2.5588;-8.018,.3845,.2452;-7.9274,-1.1824,2.2243;-5.2357,-.6135,.9188;-2.7907,-.8979,.6015;-.5001,-.7695,.5792;3.8018,.4795,-.2009;5.0064,1.2857,.0493;.6929,-.0647,1.1565;-2.7952,-1.9512,-.3133;3.7163,-.3667,-1.4044;-.3926,-1.812,-.3284;-1.5701,-2.3973,-.7703;6.16,1.1059,-.7137;5.0059,2.2603,1.053;7.2908,1.8732,-.4705;6.1336,3.0251,1.2873;7.283,2.8338,.5281;1.9625,.9225,-2.6819;-8.9235,1.3321,2.6539;-7.4994,2.246,2.1645;-7.4218,1.1562,3.5583;-7.8572,-.4481,-.4355;-9.0949,.5351,.326;-7.5936,1.2862,-.1987;-7.7145,-2.034,1.5813;-9.0079,-1.1405,2.3627;-7.4774,-1.363,3.2014;-3.7302,.43,1.8049;.461,.9921,1.3024;.9465,-.4937,2.1317;-3.7062,-2.4086,-.659;.5645,-2.1677,-.681;-1.5345,-3.2139,-1.4793;6.1962,.3634,-1.4988;4.1169,2.4285,1.6451;8.1782,1.7163,-1.069;6.1144,3.7795,2.0627;8.1629,3.4354,.7128;.9667,.5794,-2.4103;2.2271,1.7903,-2.0851;1.9786,1.2006,-3.7316; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 3071 GEPOL Volume 2783.5604 GEPOL Surface-area 1588.7145 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1384.99698098 2711.33347717 -4096.33045815 -7271.76050884 3175.43005069 -0.04482910 -2764.19967944 1379.20269846 2.00420118 107.999962003993 107.999962003993 215.999924007986 -132.281030993295 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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13.9544 13.9915 14.0360 14.2135 14.2642 14.3683 14.4307 14.5098 14.5313 14.5738 14.6919 14.7997 14.8715 14.8931 14.9356 15.0048 15.0720 15.2067 15.2690 15.2789 15.4585 15.5070 15.5681 15.6282 15.7957 15.8955 15.9215 15.9585 16.0822 16.1703 16.2253 16.3517 16.4659 16.5324 16.5494 16.8156 16.9070 16.9962 17.0543 17.2850 17.5175 17.5683 17.6851 17.8677 17.9638 18.0936 18.2491 18.3017 18.3077 18.3985 18.5550 18.7121 18.8962 18.9961 19.3490 19.3830 19.5129 19.6067 19.7829 19.8735 20.0183 20.1821 20.2702 20.3095 20.4141 20.5424 20.7014 20.7881 20.9029 21.0952 21.1458 21.2840 21.3243 21.4082 21.4496 21.5841 21.7928 21.8617 21.9685 22.2324 22.2882 22.3287 22.6078 22.6175 22.8310 22.9891 23.1200 23.1830 23.1928 23.3512 23.3731 23.4511 23.6334 23.7118 23.8797 23.9411 23.9905 24.1741 24.2768 24.4689 24.6266 24.8869 25.0632 25.0893 25.2068 25.2500 25.3458 25.5377 25.6143 25.8365 26.0686 26.2874 26.3402 26.4974 26.8055 26.9288 27.0244 27.2699 27.3662 27.4004 27.5036 27.5998 27.7206 27.8439 28.0586 28.1514 28.2512 28.3020 28.5277 28.6363 28.7465 28.8629 28.9590 29.1034 29.1817 29.2878 29.4015 29.6038 29.7037 29.7720 29.9937 30.1073 30.1407 30.2895 30.3268 30.5211 30.7358 30.7497 31.0835 31.1169 31.2383 31.3370 31.4817 31.5006 31.6135 31.8258 31.9776 32.1559 32.2841 32.3198 32.4731 32.6725 32.7415 32.9985 33.1022 33.2108 33.2785 33.3407 33.4403 33.6714 33.8222 33.9074 34.0589 34.1540 34.3093 34.3937 34.6156 34.7066 35.0587 35.1281 35.2209 35.2926 35.4996 35.6650 35.7646 35.8336 36.0378 36.2294 36.3869 36.4989 36.7794 36.8528 37.0798 37.2010 37.2378 37.3760 37.5594 37.6853 37.8175 37.9063 37.9583 38.2327 38.3272 38.3908 38.5026 38.6968 38.7857 38.8028 38.9363 39.2323 39.2874 39.3932 39.4290 39.5657 39.8888 39.9721 40.0321 40.0550 40.2574 40.2835 40.2998 40.5014 40.6026 40.8103 40.9539 41.0959 41.2229 41.2739 41.5880 41.6931 41.8285 41.9772 42.0142 42.1225 42.2844 42.3341 42.4980 42.6597 42.6691 42.8405 42.8912 43.0008 43.0566 43.0959 43.2360 43.3427 43.4963 43.5919 43.7057 43.8509 43.9898 44.0890 44.2224 44.3219 44.4818 44.5332 44.6127 44.7401 44.9231 44.9444 45.0262 45.2787 45.3417 45.4500 45.5144 45.6081 45.9837 46.0397 46.2443 46.2817 46.4084 46.5801 46.6762 46.7155 46.7691 46.8281 47.0879 47.1284 47.3535 47.4760 47.6249 47.7365 47.8261 47.8927 48.0513 48.3818 48.5690 48.8906 48.9788 49.1172 49.2394 49.3198 49.4120 49.4925 49.6799 49.8268 49.9717 50.3574 50.4515 50.6176 50.7002 51.0148 51.0551 51.4789 51.5599 51.7062 51.9010 51.9823 52.1437 52.3713 52.9954 53.1518 53.7593 53.9330 54.0266 54.4818 54.6577 54.7811 55.0001 55.0979 55.2731 55.4386 55.9974 56.2003 56.4807 56.6640 56.8961 57.1347 57.2010 57.3094 57.4878 57.6466 57.7159 57.8258 57.9556 58.0753 58.1816 58.2320 58.6750 58.7459 58.9065 59.3217 59.4950 59.5385 59.7977 60.0102 60.1345 60.2523 60.5240 60.7413 61.0076 61.2185 61.3566 61.6596 61.7445 62.0500 62.2849 62.6685 62.8092 63.0412 63.4960 63.8615 63.8874 64.0387 64.2472 64.3373 64.6562 64.7519 64.8795 65.2602 65.4099 65.6489 65.7804 65.9138 66.0723 66.6926 66.7540 66.9476 66.9924 67.3090 67.8751 67.9485 68.0740 68.1192 68.2858 68.4848 68.6119 68.8003 69.0404 69.2007 69.5450 69.5880 69.7417 70.1475 70.5578 70.7244 70.9429 71.0573 71.2624 71.3989 71.4421 71.7552 72.1152 72.5082 72.5962 72.9966 73.1273 73.1975 73.3041 73.6311 73.9973 74.1899 74.4724 74.5541 74.6595 74.9136 74.9968 75.1078 75.2927 75.4496 75.9484 76.0546 76.2411 76.3855 76.4375 76.5711 76.7711 77.1246 77.1384 77.3957 77.4407 77.5877 77.6852 77.7172 77.9452 78.0251 78.1409 78.3204 78.7265 78.8602 78.9962 79.1517 79.2166 79.2387 79.3113 79.3805 79.5456 79.6778 79.9185 79.9746 80.0762 80.2471 80.4554 80.5180 80.8899 81.0064 81.0298 81.0539 81.2209 81.3339 81.4954 81.5697 81.6244 81.9407 82.0044 82.0898 82.3992 82.7262 82.7692 82.8663 83.0561 83.1460 83.4519 83.4626 83.5944 83.7140 83.8588 83.9753 84.0293 84.1550 84.4203 84.5144 84.5498 84.6663 84.8321 84.9117 85.0350 85.2151 85.2712 85.3453 85.4220 85.4809 85.6371 85.8115 85.9557 85.9716 86.0744 86.1739 86.3965 86.4290 86.6349 86.6501 86.8094 86.9243 87.0332 87.1894 87.3249 87.5427 87.5758 87.6828 87.8532 88.0649 88.1853 88.3218 88.5069 88.5150 88.5852 88.6238 88.7474 88.8544 88.9329 89.0939 89.1776 89.3118 89.3966 89.5267 89.6231 89.7799 89.9292 90.0994 90.1631 90.3148 90.6825 90.7556 90.9746 91.1902 91.3619 91.3964 91.5785 91.6806 91.7600 91.8747 91.9460 92.2305 92.2836 92.3173 92.4032 92.5202 92.6182 92.6542 92.8334 92.9452 93.2665 93.2969 93.4015 93.4756 93.6051 93.8104 93.8948 93.9960 94.1618 94.1983 94.3544 94.3720 94.5421 94.6501 94.7060 94.9846 95.1747 95.2214 95.2652 95.3284 95.4834 95.5592 95.7442 96.0003 96.2480 96.3904 96.5427 96.6465 96.7292 96.7944 96.9626 97.0538 97.1976 97.3028 97.4720 97.5728 97.6374 97.8566 98.0289 98.0925 98.2168 98.3706 98.4872 98.5700 98.6596 98.8167 98.9149 99.0075 99.1121 99.3049 99.3754 99.6024 99.8135 99.8634 99.9775 100.0697 100.2543 100.4800 100.6644 100.7014 100.8783 101.1996 101.4519 101.6319 101.6642 101.7661 101.9768 102.2277 102.4419 102.6082 102.6340 102.7820 102.7821 102.9921 103.1355 103.3481 103.3880 103.5470 103.8878 103.9785 104.0945 104.2768 104.3820 104.7434 104.8952 104.9112 104.9761 105.1172 105.2594 105.3898 105.5655 105.6049 105.6858 105.7550 106.0761 106.1530 106.3068 106.3454 106.3914 106.4436 106.5515 106.7481 106.9903 107.2832 107.5136 107.5684 107.7599 107.7849 107.8525 108.0066 108.1181 108.2709 108.4411 108.6117 108.7719 109.1277 109.2013 109.3600 109.3781 109.5095 109.5428 109.6661 109.7984 110.2888 110.3673 110.4393 110.7113 110.8196 110.9902 111.1019 111.2088 111.4399 111.4499 111.5302 111.5971 111.6678 111.8757 112.2292 112.4008 112.4419 112.7097 112.9899 113.1093 113.3276 113.4889 113.5856 113.7254 113.8295 113.9535 114.0766 114.2754 114.4089 114.6784 114.7819 114.7993 115.1098 115.1747 115.2492 115.3456 115.4187 115.6464 115.8267 115.8806 116.0398 116.0634 116.1464 116.3808 116.4663 116.6069 116.7276 116.9059 117.0265 117.0724 117.2768 117.3535 117.5052 117.7417 117.9346 118.0113 118.1735 118.1972 118.2888 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