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 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 H H H H 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.556,-1.9771,-.538;.7299,-.6845,-2.1681;-2.1379,-3.0576,1.4054;1.3929,1.468,.0698;2.2808,1.6224,-1.1195;2.1398,.2592,-.4834;1.8646,1.9529,1.4183;-.1011,1.5923,-.1087;3.5803,2.3415,-1.0619;1.4047,-.8158,-1.1731;4.6312,2.0701,-1.8398;5.8994,2.8621,-1.7512;4.6355,.9743,-2.86;.6963,-3.0733,-.8982;-.6063,-2.9326,-.194;-1.7171,-2.0986,-.5431;-.9265,-3.4852,1;-2.6126,-2.205,.4667;-3.8958,-1.5039,.7463;-3.6525,-.0944,1.2364;-3.05,.1326,2.4728;-3.9839,.9992,.4435;-2.7846,1.4241,2.9033;-3.7211,2.2944,.8735;-3.1186,2.5107,2.1038;1.7471,1.7169,-2.0624;2.9646,-.0813,.1333;1.6437,3.0148,1.5467;2.9358,1.8157,1.5652;1.351,1.4134,2.2166;-.6368,.9688,.6101;-.4406,1.3248,-1.1071;-.4032,2.6268,.0665;3.6596,3.1618,-.3536;5.854,3.6288,-.9777;6.7526,2.2139,-1.5345;6.1219,3.355,-2.7014;4.8216,1.3787,-3.8584;5.4433,.2647,-2.6621;3.7027,.4142,-2.8984;1.2225,-3.9661,-.5642;.5774,-3.1368,-1.9798;-1.8295,-1.4894,-1.4253;-.4117,-4.1799,1.6458;-4.4715,-2.069,1.4831;-4.4949,-1.4753,-.165;-2.784,-.7064,3.1056;-4.4521,.8387,-.5206;-2.316,1.5836,3.8663;-3.9871,3.134,.2436;-2.9109,3.5187,2.4397; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2180.9023053813 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 7.474e-06 Time for diagonalization 0.517 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.518 sec Total time needed 1.046 sec 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 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.556,-1.9771,-.538;.7299,-.6845,-2.1681;-2.1379,-3.0576,1.4054;1.3929,1.468,.0698;2.2808,1.6224,-1.1195;2.1398,.2592,-.4834;1.8646,1.9529,1.4183;-.1011,1.5923,-.1087;3.5803,2.3415,-1.0619;1.4047,-.8158,-1.1731;4.6312,2.0701,-1.8398;5.8994,2.8621,-1.7512;4.6355,.9743,-2.86;.6963,-3.0733,-.8981;-.6063,-2.9326,-.194;-1.7171,-2.0986,-.5431;-.9265,-3.4852,1;-2.6126,-2.205,.4667;-3.8958,-1.5039,.7463;-3.6525,-.0944,1.2364;-3.05,.1326,2.4728;-3.9839,.9992,.4435;-2.7846,1.4241,2.9033;-3.7211,2.2944,.8735;-3.1186,2.5107,2.1038;1.7471,1.7169,-2.0624;2.9646,-.0813,.1333;1.6437,3.0148,1.5467;2.9358,1.8157,1.5652;1.351,1.4134,2.2166;-.6368,.9688,.6101;-.4406,1.3248,-1.1071;-.4032,2.6268,.0665;3.6596,3.1618,-.3536;5.854,3.6288,-.9777;6.7526,2.2139,-1.5345;6.1219,3.355,-2.7014;4.8216,1.3787,-3.8584;5.4433,.2647,-2.6621;3.7027,.4142,-2.8984;1.2225,-3.9661,-.5642;.5774,-3.1368,-1.9798;-1.8295,-1.4894,-1.4253;-.4117,-4.1799,1.6458;-4.4715,-2.069,1.4831;-4.4949,-1.4753,-.165;-2.784,-.7064,3.1056;-4.4521,.8387,-.5206;-2.316,1.5836,3.8663;-3.9871,3.134,.2436;-2.9109,3.5187,2.4397; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.556,-1.9771,-.538;.7299,-.6845,-2.1681;-2.1379,-3.0576,1.4054;1.3929,1.468,.0698;2.2808,1.6224,-1.1195;2.1398,.2592,-.4834;1.8646,1.9529,1.4183;-.1011,1.5923,-.1087;3.5803,2.3415,-1.0619;1.4047,-.8158,-1.1731;4.6312,2.0701,-1.8398;5.8994,2.8621,-1.7512;4.6355,.9743,-2.86;.6963,-3.0733,-.8982;-.6063,-2.9326,-.194;-1.7171,-2.0986,-.5431;-.9265,-3.4852,1;-2.6126,-2.205,.4667;-3.8958,-1.5039,.7463;-3.6525,-.0944,1.2364;-3.05,.1326,2.4728;-3.9839,.9992,.4435;-2.7846,1.4241,2.9033;-3.7211,2.2944,.8735;-3.1186,2.5107,2.1038;1.7471,1.7169,-2.0624;2.9646,-.0813,.1333;1.6437,3.0148,1.5467;2.9358,1.8157,1.5652;1.351,1.4134,2.2166;-.6368,.9688,.6101;-.4406,1.3248,-1.1071;-.4032,2.6268,.0665;3.6596,3.1618,-.3536;5.854,3.6288,-.9777;6.7526,2.2139,-1.5345;6.1219,3.355,-2.7014;4.8216,1.3787,-3.8584;5.4433,.2647,-2.6621;3.7027,.4142,-2.8984;1.2225,-3.9661,-.5642;.5774,-3.1368,-1.9798;-1.8295,-1.4894,-1.4253;-.4117,-4.1799,1.6458;-4.4715,-2.069,1.4831;-4.4949,-1.4753,-.165;-2.784,-.7064,3.1056;-4.4521,.8387,-.5206;-2.316,1.5836,3.8663;-3.9871,3.134,.2436;-2.9109,3.5187,2.4397; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 3071 GEPOL Volume 2447.8239 GEPOL Surface-area 1450.5781 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 2.7s -1079.75090037 2180.90230538 -3260.65320575 -5801.32623827 2540.67303252 -0.02354500 -2154.61964427 1074.86874390 2.00454210 90.999930775646 90.999930775646 181.999861551292 -106.462342613316 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 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39.4995 39.5819 39.7298 39.8246 39.8674 40.2159 40.2535 40.4176 40.5166 40.6382 40.8138 41.0510 41.0982 41.2415 41.4891 41.5745 41.6966 41.9314 42.0426 42.1075 42.1930 42.3916 42.4554 42.5473 42.6811 42.7171 42.9715 43.0696 43.1567 43.3515 43.5513 43.7303 43.8506 43.9758 44.0544 44.1049 44.3325 44.3856 44.4037 44.5373 44.6678 44.8176 44.9394 45.1161 45.2332 45.2638 45.4918 45.6052 45.7512 45.8677 46.0424 46.1926 46.2307 46.3878 46.5488 46.7093 46.8555 46.9410 47.0949 47.2076 47.2774 47.4706 47.5432 47.6962 47.8109 48.0636 48.1273 48.2341 48.3978 48.5637 48.7233 48.9456 49.2889 49.6001 49.6859 49.7408 50.0082 50.1639 50.2112 50.5499 50.6455 50.8093 50.9207 51.4238 51.7775 51.8130 51.9712 52.2173 52.3142 52.7629 53.0424 53.4342 53.6134 53.9017 54.1570 54.4185 54.5753 54.7843 54.9507 55.4056 55.4656 55.7483 55.8633 56.1985 56.3341 56.6019 56.7693 56.8219 57.0470 57.4822 57.7314 57.9444 57.9971 58.2406 58.4296 58.7287 58.8231 59.0007 59.1155 59.4786 59.6881 59.8107 60.1568 60.4536 60.6158 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84.7992 84.9079 85.0358 85.1965 85.2629 85.3377 85.4702 85.6406 85.7665 85.8335 85.9849 86.1330 86.2970 86.4289 86.4529 86.6535 86.7096 86.8288 86.9755 87.0361 87.1025 87.4562 87.5395 87.6262 87.7145 87.7839 87.8810 88.0871 88.2079 88.3849 88.4838 88.5395 88.5649 88.9984 89.0223 89.2614 89.2981 89.4133 89.5056 89.7119 89.9093 89.9805 90.0966 90.2480 90.2819 90.4781 90.5839 90.6790 90.8770 90.9560 91.1868 91.2773 91.4435 91.4490 91.7598 91.8406 92.0355 92.2041 92.2419 92.3745 92.6031 92.6555 92.7221 92.8212 92.9915 93.1919 93.2873 93.3458 93.4564 93.5318 93.5979 93.7494 93.8429 94.0333 94.0988 94.2264 94.3234 94.5580 94.6059 94.7468 94.7907 95.0415 95.1176 95.2068 95.3867 95.4561 95.7823 95.8285 95.8653 95.9008 96.2058 96.2943 96.3569 96.4619 96.6884 96.8732 97.1468 97.2110 97.3290 97.3726 97.5193 97.7039 97.8000 97.8998 97.9855 98.1221 98.2617 98.4158 98.5903 98.7886 98.9251 99.1290 99.2236 99.2542 99.4145 99.4442 99.5650 99.6625 99.7910 99.8765 100.1782 100.3570 100.5088 100.5752 100.6980 100.8042 100.9093 101.2681 101.3743 101.6084 101.6593 101.9144 102.1204 102.2080 102.3881 102.7430 102.8218 102.8970 103.0836 103.1393 103.3088 103.4973 103.6206 103.7101 103.9280 104.0198 104.2004 104.7387 104.7668 105.1823 105.2833 105.3980 105.4877 105.5384 105.6187 105.7744 105.8800 105.9681 106.0845 106.3399 106.4928 106.5909 106.7711 106.8862 107.0334 107.1111 107.3973 107.5592 107.6190 107.8663 108.1042 108.4063 108.5607 108.6820 108.8471 108.9346 109.0194 109.1115 109.3639 109.4169 109.6230 109.6662 109.8957 109.9459 110.1026 110.1366 110.3295 110.3674 110.5107 110.6248 110.7315 110.9438 111.2673 111.3972 111.4143 111.6350 111.7364 111.9137 112.1551 112.2774 112.4212 112.5014 112.6966 112.7678 112.9993 113.1219 113.2235 113.3129 113.5154 113.5967 113.8913 113.9323 114.1059 114.5170 114.5628 114.7553 114.8377 114.9017 115.1939 115.2319 115.3239 115.5424 115.7497 115.8998 116.0267 116.2465 116.3323 116.4218 116.5042 116.6810 117.0102 117.1848 117.2243 117.3136 117.5511 117.5996 117.6572 117.7696 117.9290 118.0650 118.1096 118.2429 118.3531 118.3782 118.5671 118.7414 118.8637 118.8882 119.2014 119.2964 119.4416 119.5150 119.7610 119.8669 120.0127 120.1992 120.3921 120.5035 120.5455 120.7971 121.0252 121.0806 121.2211 121.2905 121.7430 121.9616 122.1301 122.2850 122.5190 122.9826 123.2914 123.4417 123.6659 123.8099 123.8793 124.0900 124.3920 124.5073 124.6168 125.1357 125.3377 125.3922 125.5974 126.0605 126.2463 126.5154 126.5870 126.6596 126.8562 127.0550 127.4301 127.5358 128.3090 128.5693 128.5954 128.9572 129.2007 129.3246 129.4023 129.5077 129.6814 129.8840 130.1066 130.2644 130.4768 130.6033 130.6902 130.7986 130.9295 131.1342 131.4855 131.7435 131.8854 131.9764 132.2610 132.4196 132.6280 133.1640 133.2625 133.2908 133.7751 133.8391 134.1177 134.3723 134.4239 134.7751 134.8378 135.1002 135.2363 135.3247 135.7329 135.8545 136.2420 136.3415 136.6438 136.8028 136.9965 137.2876 138.4447 138.5376 138.7748 138.8379 139.0819 139.4270 139.6432 140.0101 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1.0179 1.0010 1.0031 1.0064 0.9969 0.9958 0.9994 0.9991 1.0182 0.9968 1.0099 1.0187 0.9941 1.0132 1.0102 1.0133 1.0040 0.9919 0.9920 0.9919 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 -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 1.1813 0.8606 1.8895 1.1349 1.0507 0.9523 0.8498 0.9193 0.9309 0.9304 0.9550 0.9999 1.0153 1.0169 0.9965 0.9957 0.9912 0.9960 0.9894 0.9845 1.8602 0.9952 0.9623 0.9627 0.9992 0.9823 0.9805 0.9839 0.9845 1.0001 0.9191 0.9834 1.0208 1.1925 1.6678 1.6201 0.9666 0.9705 0.9095 0.8941 1.0064 1.0099 1.3557 1.3597 1.4411 0.9872 1.4185 0.9930 1.3848 0.9875 1.3970 0.9902 0.9890 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.026765322 -1079.777665689008 18.27077 -17.93765 0.33313 17.73825 -17.76948 -0.03123 -3.35698 4.03425 0.67727 0.75541 1.92009