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 53 54 55 O O N 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 H H H H H H H H H H H H 1 1 2 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 4 4 4 4 4 4 4 4 4 4 4 4 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0094,.2011,-.8006;-.3413,2.2581,.0266;-3.3921,-.7509,.2811;3.4767,.3761,.2094;.6514,1.2742,-.1282;2.9136,.8077,-1.1487;2.3346,-.197,1.0543;4.7225,-.5439,.1205;1.7734,1.8125,-.9973;1.2011,.8109,1.22;-1.3964,.3188,-.6439;-1.5642,1.5747,.2104;4.3969,-1.9001,-.5069;5.8147,.1351,-.7125;5.294,-.7726,1.5237;-1.977,-.9249,.0088;-4.2205,-.974,-.8968;-3.8357,-1.5492,1.4155;-5.4981,-.1456,-.8849;-3.4132,-.9767,2.7568;-6.3831,-.4385,-2.086;3.8193,1.2915,.7151;3.6892,1.2689,-1.7617;2.5611,-.0653,-1.7067;1.944,-1.1099,.5942;2.6883,-.482,2.0465;1.3746,2.0903,-1.9769;2.1587,2.7276,-.5369;1.575,1.6897,1.755;.4031,.3843,1.8355;-1.8373,.4728,-1.6357;-1.737,1.3276,1.2652;-2.3803,2.2156,-.1225;3.9895,-1.8014,-1.5151;5.2995,-2.5113,-.5851;3.6774,-2.4677,.0862;6.7447,-.4359,-.6629;6.0307,1.142,-.3455;5.5496,.2168,-1.7676;5.5125,.1738,2.0254;4.6184,-1.3383,2.1667;6.2283,-1.3367,1.4721;-1.4465,-1.082,.9508;-1.777,-1.8134,-.6108;-3.6504,-.7053,-1.7893;-4.467,-2.0423,-1.0152;-4.9263,-1.5939,1.3952;-3.491,-2.5926,1.33;-5.2284,.9139,-.8701;-6.0622,-.3315,.0334;-3.8143,.0279,2.8971;-3.7907,-1.603,3.5665;-2.3294,-.925,2.8721;-5.8636,-.2376,-3.0253;-7.2844,.1757,-2.0743;-6.7005,-1.4831,-2.1041; 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 1414 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 1141 ENuc 1872.9775186000 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 2.625e-05 Time for diagonalization 0.454 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.222 sec Total time needed 0.682 sec 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0094,.2011,-.8006;-.3413,2.2581,.0266;-3.3921,-.7509,.2811;3.4767,.3761,.2094;.6514,1.2742,-.1282;2.9136,.8077,-1.1487;2.3346,-.197,1.0543;4.7225,-.5439,.1205;1.7734,1.8125,-.9973;1.2011,.8109,1.22;-1.3964,.3188,-.6439;-1.5642,1.5747,.2104;4.3969,-1.9001,-.5069;5.8147,.1351,-.7125;5.294,-.7726,1.5237;-1.977,-.9249,.0088;-4.2205,-.974,-.8968;-3.8357,-1.5492,1.4155;-5.4981,-.1456,-.8849;-3.4132,-.9767,2.7568;-6.3831,-.4385,-2.086;3.8193,1.2915,.7151;3.6892,1.2689,-1.7617;2.5611,-.0653,-1.7067;1.944,-1.1099,.5942;2.6883,-.482,2.0465;1.3746,2.0903,-1.9769;2.1587,2.7276,-.5369;1.575,1.6897,1.755;.4031,.3843,1.8355;-1.8373,.4728,-1.6357;-1.737,1.3276,1.2652;-2.3803,2.2156,-.1225;3.9895,-1.8014,-1.5151;5.2995,-2.5113,-.5851;3.6774,-2.4677,.0862;6.7447,-.4359,-.6629;6.0307,1.142,-.3455;5.5496,.2168,-1.7676;5.5125,.1738,2.0254;4.6184,-1.3383,2.1667;6.2283,-1.3367,1.4721;-1.4465,-1.082,.9508;-1.777,-1.8134,-.6108;-3.6504,-.7053,-1.7893;-4.467,-2.0423,-1.0152;-4.9263,-1.5939,1.3952;-3.491,-2.5926,1.33;-5.2284,.9139,-.8701;-6.0622,-.3315,.0334;-3.8143,.0279,2.8971;-3.7907,-1.603,3.5665;-2.3294,-.925,2.8721;-5.8636,-.2376,-3.0253;-7.2844,.1757,-2.0743;-6.7005,-1.4831,-2.1041; 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 "1-OCTANOL" 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.0094,.2011,-.8006;-.3413,2.2581,.0266;-3.3921,-.7509,.2811;3.4767,.3761,.2094;.6514,1.2742,-.1282;2.9136,.8077,-1.1487;2.3346,-.197,1.0543;4.7225,-.5439,.1205;1.7734,1.8125,-.9973;1.2011,.8109,1.22;-1.3964,.3188,-.6439;-1.5642,1.5747,.2104;4.3969,-1.9001,-.5069;5.8147,.1351,-.7125;5.294,-.7726,1.5237;-1.977,-.9249,.0088;-4.2205,-.974,-.8968;-3.8357,-1.5492,1.4155;-5.4981,-.1456,-.8849;-3.4132,-.9767,2.7568;-6.3831,-.4385,-2.086;3.8193,1.2915,.7151;3.6892,1.2689,-1.7617;2.5611,-.0653,-1.7067;1.944,-1.1099,.5942;2.6883,-.482,2.0465;1.3746,2.0903,-1.9769;2.1587,2.7276,-.5369;1.575,1.6897,1.755;.4031,.3843,1.8355;-1.8373,.4728,-1.6357;-1.737,1.3276,1.2652;-2.3803,2.2156,-.1225;3.9895,-1.8014,-1.5151;5.2995,-2.5113,-.5851;3.6774,-2.4677,.0862;6.7447,-.4359,-.6629;6.0307,1.142,-.3455;5.5496,.2168,-1.7676;5.5125,.1738,2.0254;4.6184,-1.3383,2.1667;6.2283,-1.3367,1.4721;-1.4465,-1.082,.9508;-1.777,-1.8134,-.6108;-3.6504,-.7053,-1.7893;-4.467,-2.0423,-1.0152;-4.9263,-1.5939,1.3952;-3.491,-2.5926,1.33;-5.2284,.9139,-.8701;-6.0622,-.3315,.0334;-3.8143,.0279,2.8971;-3.7907,-1.603,3.5665;-2.3294,-.925,2.8721;-5.8636,-.2376,-3.0253;-7.2844,.1757,-2.0743;-6.7005,-1.4831,-2.1041; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3221 GEPOL Volume 2281.3495 GEPOL Surface-area 1331.8250 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -912.31573326 1872.97751860 -2785.29325186 -4959.31158795 2174.01833609 -0.01582143 -1820.10758117 907.79184792 2.00498339 82.999803091395 82.999803091395 165.999606182791 -92.066936751189 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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25.2169 25.3185 25.4483 25.5475 25.6713 25.7512 26.1243 26.2686 26.3205 26.3991 26.8253 26.9477 27.0090 27.1875 27.2410 27.4371 27.5327 27.7486 28.0551 28.2036 28.2641 28.4505 28.5812 28.7332 28.7393 28.8760 28.9271 29.0097 29.1467 29.3223 29.3942 29.5531 29.6485 29.6716 29.8103 30.0001 30.1407 30.2021 30.2653 30.5661 30.6862 30.7904 31.0333 31.1256 31.2730 31.3489 31.4326 31.4902 31.7091 31.8013 31.8818 32.0599 32.2267 32.3143 32.4557 32.6741 32.8338 32.9715 33.0832 33.2699 33.3480 33.5392 33.6456 33.7777 33.8698 33.9140 34.0722 34.1505 34.3388 34.4391 34.6319 34.7795 34.8133 34.9534 35.0362 35.2974 35.3478 35.4326 35.6259 35.6845 35.8508 35.9634 36.0058 36.1828 36.4283 36.5161 36.5883 36.7900 36.9548 37.1131 37.2346 37.3598 37.5432 37.6131 37.7080 37.8363 38.1448 38.2041 38.2805 38.6858 38.7663 38.8351 38.9446 39.0309 39.2515 39.3546 39.3784 39.7025 39.8403 39.8790 40.0351 40.1316 40.3468 40.4029 40.6526 40.8438 40.8996 41.1264 41.1671 41.3490 41.4597 41.5381 41.6354 41.6604 41.8599 42.1479 42.1987 42.3567 42.4188 42.5293 42.6707 42.7831 42.8750 42.9086 43.0430 43.0977 43.2821 43.3206 43.3926 43.4387 43.5569 43.7145 43.9005 43.9280 44.1390 44.2645 44.4131 44.4988 44.5757 44.6682 44.7964 44.8309 44.9257 45.1313 45.4077 45.5011 45.5241 45.6909 45.7966 45.9963 46.1253 46.3224 46.4226 46.5677 46.6958 46.7918 46.9787 47.1672 47.3007 47.3899 47.5655 47.7467 47.8667 47.8866 48.1905 48.3109 48.6165 48.7721 48.9166 49.1666 49.2471 49.3645 49.6929 49.9654 50.2226 50.4392 50.5844 50.7324 51.0380 51.3113 51.4020 51.5865 51.6963 51.8374 52.0329 52.1960 52.4405 53.1359 53.2037 53.3560 53.9944 54.2108 54.5406 54.9453 55.0241 55.2967 55.3674 55.7954 55.9282 56.1671 56.4924 57.0471 57.2327 57.4598 57.8181 58.3099 58.6899 58.7926 58.8390 59.1300 59.3054 59.5929 59.8096 60.0259 60.2315 60.4270 60.7161 60.7762 60.8918 61.3397 61.5888 61.7793 62.0476 62.1329 62.2010 62.7408 62.8036 62.9976 63.3476 63.7386 63.9815 64.2491 64.5269 64.8708 65.1288 65.5107 65.7192 66.4327 66.5485 66.6229 66.9255 67.5976 67.7258 67.8507 68.0586 68.5739 68.8001 69.2063 69.5824 69.8994 70.0488 70.1508 70.3570 70.6515 71.0606 71.1625 71.4650 71.7964 71.8651 71.9379 72.2252 72.4294 72.6033 72.7138 73.0424 73.1548 73.2414 73.4033 73.7651 73.7958 73.8625 73.9503 74.0957 74.3124 74.5649 74.7898 74.9200 75.0336 75.1793 75.5649 75.8251 75.8454 76.2010 76.3010 76.5280 76.6180 76.9940 77.1857 77.3461 77.4305 77.5687 77.7769 77.9269 78.1107 78.2866 78.5674 78.6908 78.9288 79.2151 79.3195 79.5588 79.5910 79.7205 79.8810 80.0139 80.1347 80.2119 80.2305 80.3952 80.7880 80.9921 81.1958 81.2816 81.3431 81.4847 81.5354 81.7245 81.8806 82.0614 82.1653 82.2446 82.3242 82.3782 82.4064 82.6083 82.7249 82.8050 82.9416 83.1041 83.2982 83.5080 83.6010 83.7398 84.0475 84.2240 84.4570 84.5736 84.8169 84.9411 85.0265 85.2218 85.3452 85.4024 85.8139 85.8799 86.0798 86.2113 86.2828 86.4216 86.4418 86.5720 86.8619 86.8936 86.9913 87.2087 87.2560 87.3258 87.5794 87.6925 87.7319 87.8929 88.0430 88.1224 88.2843 88.4352 88.5033 88.7094 88.8232 88.9224 88.9745 89.1585 89.2997 89.4158 89.4997 89.5623 89.7612 89.8182 89.8696 90.1270 90.2323 90.4083 90.4613 90.5179 90.6466 90.7918 90.9210 90.9413 91.0371 91.1323 91.5227 91.6377 91.8568 91.8877 92.1102 92.3053 92.5616 92.6815 92.9068 92.9875 93.2394 93.3038 93.4788 93.5243 93.6801 93.8086 94.0962 94.1940 94.2889 94.4668 94.6243 94.7619 94.8286 94.9285 94.9830 95.1879 95.2942 95.3492 95.4814 95.6284 95.8388 96.0327 96.1268 96.1673 96.2709 96.4684 96.7655 96.8473 97.0614 97.2263 97.4498 97.6461 97.7616 97.8125 97.9029 98.0490 98.2578 98.2950 98.3619 98.7638 98.8216 98.8981 98.9611 99.1467 99.2579 99.5580 99.6503 99.8132 99.9430 100.1137 100.1676 100.3557 100.4030 100.5434 100.9005 101.1227 101.1694 101.2019 101.4960 101.6284 101.8563 101.9914 102.0698 102.1274 102.3750 102.4909 102.6542 102.9774 103.0051 103.0618 103.1218 103.2004 103.3321 103.4383 103.5987 103.8112 103.9559 104.1382 104.2212 104.3659 104.5046 104.6056 104.8000 104.9528 105.1474 105.2227 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120.7979 120.9707 121.0308 121.2072 121.4160 121.5590 121.7310 121.8765 121.9638 122.1320 122.4328 122.5993 122.6552 122.9662 123.0304 123.2478 123.4695 123.6517 123.8768 123.9019 123.9947 124.1145 124.4601 124.5157 124.5246 124.9572 125.2729 125.6987 125.8041 125.9802 126.3407 126.5642 126.8904 126.9682 127.1694 127.2301 127.3664 127.7026 127.8459 128.0110 128.1685 128.3737 128.7065 128.8732 129.0396 129.1854 129.2708 129.3663 129.6329 129.8083 130.0181 130.0725 130.3902 130.5340 130.6177 130.7278 130.7399 130.9503 131.0677 131.4596 131.5335 131.7708 131.8446 131.9281 132.1169 132.3487 132.5504 132.7272 132.8605 132.9798 133.1300 133.3225 133.5160 133.6796 133.8540 134.0110 134.1287 134.2451 134.4559 134.4839 134.5381 134.6970 135.0062 135.0781 135.3042 135.4765 135.7352 135.8644 136.0626 136.1223 136.3776 136.6213 136.8356 137.0071 137.1371 137.3193 137.4382 137.5485 137.8074 137.9695 138.0335 138.4475 138.6818 138.8568 139.0426 139.2640 139.4039 139.7468 140.0320 140.0812 140.4412 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0.9416 1.0125 1.0061 0.9117 0.9161 0.9189 1.0070 1.0281 1.0183 1.0108 0.8826 0.9235 0.9837 1.0254 0.9721 0.9939 0.9961 0.9953 1.0012 0.9935 0.9934 0.9923 0.9930 1.0006 1.0144 0.9931 0.9368 0.9912 0.9921 0.9397 0.9900 0.9902 0.9335 0.9969 1.0107 0.9954 0.9954 0.9932 0.9935 0.9979 0.9944 0 4 0 10 1 4 1 11 2 15 2 16 2 17 3 5 3 6 3 7 3 21 4 8 4 9 5 8 5 22 5 23 6 9 6 24 6 25 7 12 7 13 7 14 8 26 8 27 9 28 9 29 10 11 10 15 10 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 14 39 14 40 14 41 15 42 15 43 16 18 16 44 16 45 17 19 17 46 17 47 18 20 18 48 18 49 19 50 19 51 19 52 20 53 20 54 20 55 -0.028390912 -912.344124170410 1.00996 -1.48724 -0.47728 -9.54608 8.89015 -0.65593 2.63992 -2.27845 0.36147 0.88809 2.25735