Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 Br Cl S P O O O 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 1 2 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.3764,-.9882,-.3483;.143,.8378,2.6668;-2.5009,-.853,1.0072;-2.3672,.6775,-.3656;-1.0606,1.5403,.1002;-3.5158,1.6779,.0628;-2.324,.2617,-1.7863;-2.9009,-2.3011,-.0558;-1.7325,-3.26,-.196;-.5115,-2.6794,-.8873;.1857,.9847,-.0233;-3.8336,2.8534,-.7293;.8634,.5907,1.1241;.7798,.8217,-1.2634;-5.319,3.0881,-.6597;2.1182,.0094,1.0375;2.0324,.2411,-1.3668;2.6841,-.1722,-.215;-3.2503,-1.9467,-1.0238;-3.7431,-2.785,.4372;-1.4574,-3.6471,.7878;-2.1069,-4.1157,-.7649;-.7594,-2.2761,-1.8701;-.0573,-1.8812,-.2995;.2486,-3.4482,-1.027;-3.277,3.6941,-.3161;-3.5158,2.7084,-1.7626;.2668,1.1551,-2.1549;-5.656,3.2359,.3662;-5.5611,3.9889,-1.2236;-5.8756,2.2592,-1.0969;2.6275,-.298,1.9406;2.4802,.1166,-2.3428; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 818 ENuc 2283.6121837631 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 7.346e-06 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.141 sec Total time needed 0.396 sec 35 17 16 15 8 8 8 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 1 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.3764,-.9882,-.3483;.143,.8378,2.6668;-2.5009,-.853,1.0072;-2.3672,.6775,-.3656;-1.0606,1.5403,.1002;-3.5158,1.6779,.0628;-2.324,.2617,-1.7863;-2.9009,-2.3011,-.0558;-1.7325,-3.26,-.196;-.5115,-2.6794,-.8874;.1857,.9847,-.0233;-3.8336,2.8534,-.7293;.8634,.5907,1.1241;.7798,.8217,-1.2634;-5.319,3.0881,-.6597;2.1182,.0094,1.0375;2.0324,.2411,-1.3668;2.6841,-.1722,-.215;-3.2503,-1.9467,-1.0238;-3.7431,-2.785,.4372;-1.4574,-3.6471,.7878;-2.1069,-4.1157,-.7649;-.7594,-2.2761,-1.8701;-.0573,-1.8812,-.2995;.2486,-3.4482,-1.027;-3.277,3.6941,-.3161;-3.5158,2.7084,-1.7626;.2668,1.1551,-2.1549;-5.656,3.2359,.3662;-5.5611,3.9889,-1.2236;-5.8756,2.2592,-1.0968;2.6275,-.298,1.9406;2.4802,.1166,-2.3428; 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" 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.3764,-.9882,-.3483;.143,.8378,2.6668;-2.5009,-.853,1.0072;-2.3672,.6775,-.3656;-1.0606,1.5403,.1002;-3.5158,1.6779,.0628;-2.324,.2617,-1.7863;-2.9009,-2.3011,-.0558;-1.7325,-3.26,-.196;-.5115,-2.6794,-.8873;.1857,.9847,-.0233;-3.8336,2.8534,-.7293;.8634,.5907,1.1241;.7798,.8217,-1.2634;-5.319,3.0881,-.6597;2.1182,.0094,1.0375;2.0324,.2411,-1.3668;2.6841,-.1722,-.215;-3.2503,-1.9467,-1.0238;-3.7431,-2.785,.4372;-1.4574,-3.6471,.7878;-2.1069,-4.1157,-.7649;-.7594,-2.2761,-1.8701;-.0573,-1.8812,-.2995;.2486,-3.4482,-1.027;-3.277,3.6941,-.3161;-3.5158,2.7084,-1.7626;.2668,1.1551,-2.1549;-5.656,3.2359,.3662;-5.5611,3.9889,-1.2236;-5.8756,2.2592,-1.0969;2.6275,-.298,1.9406;2.4802,.1166,-2.3428; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br Cl S P O C H 3.0600 2.3800 2.4900 2.1200 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 1884 GEPOL Volume 2635.2579 GEPOL Surface-area 1335.7871 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -4428.05402110 2283.61218376 -6711.66620486 -10680.00109078 3968.33488592 -0.02295609 -8847.49296712 4419.43894603 2.00194936 93.999933971989 93.999933971989 187.999867943978 -190.173520671969 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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22.2018 22.4810 22.5154 22.7820 22.8860 23.1930 23.2850 23.4369 23.7275 23.8396 24.1208 24.3377 24.5626 24.7932 24.9038 25.1925 25.4840 25.6592 25.7477 25.9146 26.1884 26.3455 26.6963 26.7031 26.8617 27.0236 27.2956 27.6363 27.7324 27.8899 28.0475 28.1133 28.3223 28.5496 28.9346 29.0197 29.2405 29.4863 29.5947 29.8959 29.9462 30.3496 30.5771 30.7492 30.9221 31.0147 31.4126 31.5121 31.5804 31.9454 32.1870 32.3742 32.5547 32.7141 32.8536 33.0199 33.1290 33.1982 33.3421 33.7046 33.8960 34.2045 34.3297 34.3931 34.4242 34.7386 34.7864 35.1284 35.3020 35.5761 35.6691 35.9134 36.2436 36.3606 36.4961 36.8962 37.2340 37.5611 37.6822 37.8969 38.2033 38.3171 38.4145 38.4698 38.8276 38.9474 38.9973 39.2497 39.4444 39.8264 39.9368 40.0125 40.2318 40.7661 40.8789 40.9162 41.0897 41.3750 41.4897 41.6451 41.7686 41.8173 41.8641 42.1172 42.3971 42.4205 42.5700 42.6721 42.7646 42.7911 42.8940 43.1137 43.5133 43.6320 43.9649 44.1311 44.2950 44.2991 44.4501 44.8090 44.9632 45.0432 45.1637 45.4022 45.4788 45.6062 45.8630 45.9445 46.2423 46.3178 46.6612 46.8291 47.0532 47.1539 47.3836 47.4592 47.6319 47.6705 47.9498 48.0609 48.2094 48.6558 48.8356 49.0688 49.1142 49.3703 50.0133 50.1274 50.2068 50.5348 50.6813 50.8834 51.1343 51.4523 51.5033 51.7302 52.0286 52.2466 52.4580 52.7376 52.9587 53.3685 53.4529 53.8760 53.9162 54.0853 54.2491 54.5264 55.2935 55.5378 55.7705 56.1144 56.3011 56.6808 56.8937 57.5474 57.6746 58.0277 58.2226 58.4973 58.7506 59.0380 59.1612 59.5495 59.7634 59.9584 60.0142 60.3450 60.5546 60.7270 60.9823 61.1232 61.4021 61.8689 61.9140 62.0361 62.4137 62.8429 63.1064 63.6710 63.8293 64.2195 64.3679 64.5270 64.7906 64.9696 65.3668 65.6980 66.0365 66.2232 66.4301 66.7287 67.0679 67.5629 68.0799 68.1497 68.3835 68.5406 68.7867 69.4081 69.8945 70.2247 70.9026 71.1146 71.8291 71.9964 72.2631 72.4196 72.5666 72.7400 72.9594 73.4208 73.6844 74.0268 74.1156 74.5055 74.8443 75.1586 75.4221 75.5610 75.8396 75.9760 76.1618 77.3157 77.6083 77.7000 77.8468 78.2050 78.7090 78.8427 79.2474 79.7694 79.9983 80.0389 80.3648 80.4790 80.6272 80.8916 81.0884 81.1546 81.2810 81.4276 81.9101 81.9757 82.1779 82.4901 82.5790 82.6418 83.0832 83.2616 83.7593 83.9414 84.0460 84.3100 84.4438 84.5885 84.9257 85.0189 85.2368 85.3470 85.4723 85.8630 86.0342 86.2991 86.5209 86.6618 86.8349 86.9806 87.2812 87.4464 87.6666 87.7037 87.8177 88.1786 88.2506 88.5605 88.6988 88.9720 89.1988 89.3088 89.3565 89.6575 89.8586 90.0270 90.3838 90.3895 90.7207 90.8246 91.2110 91.3380 91.7964 91.8402 91.9710 92.2203 92.4670 92.9312 93.3581 93.5148 93.6788 93.9217 94.3320 94.6451 94.9404 95.0567 95.3581 95.7502 95.9757 96.1212 96.5341 96.8270 96.9938 97.2107 97.4768 97.6496 97.7709 97.9884 98.2281 98.4980 98.8281 98.8323 99.1316 99.7178 99.9011 100.2344 100.6783 100.7145 101.0152 101.1935 101.4462 101.7067 101.8972 102.2475 102.4510 102.6657 102.8920 103.1321 103.2890 103.4834 104.0329 104.1433 104.6867 104.7594 104.9355 105.3134 105.3831 105.6084 106.0067 106.4046 107.0165 107.1977 107.3570 107.5001 107.7651 107.8843 108.3273 108.5549 108.7873 109.5007 109.8813 110.1479 110.4068 110.4783 110.9832 111.0995 111.3445 111.4083 111.4963 111.6251 111.8667 112.0363 112.2658 112.6529 112.7205 112.8514 112.9926 113.5097 113.6294 113.8559 114.0015 114.2016 114.3352 114.4818 114.6687 115.0858 115.1950 115.4550 115.6262 115.8227 116.1352 116.7957 116.9860 117.2306 117.3770 117.5406 117.8167 118.0823 118.5335 118.7211 118.8971 119.2940 119.3125 119.5808 119.9452 120.1497 120.4253 120.5793 121.0291 121.3198 121.4252 121.5848 121.7158 121.8265 122.2305 122.9287 123.2807 123.4949 123.9191 125.4275 125.8239 126.1814 126.2465 126.8872 127.1474 127.1897 127.5609 128.3488 128.8964 129.2892 129.3390 129.8032 130.2924 130.5212 131.0704 131.4907 132.0809 132.2914 132.8636 133.1523 133.4389 133.6859 133.8444 134.1990 134.4623 134.8536 134.9316 135.0597 135.3106 136.3769 136.7225 137.6712 138.0707 138.3171 138.6034 138.9486 140.3873 140.9400 141.5418 141.6637 141.9511 142.5760 142.8301 143.0155 143.1046 143.4736 143.5835 144.0086 144.2571 144.6872 145.3064 145.8969 146.2775 146.3898 146.4880 147.4561 147.6517 147.7701 147.9394 148.1992 148.4110 148.4452 148.5756 149.4148 149.7964 150.0178 150.2250 150.4667 150.9105 151.2017 151.6342 151.8313 152.0226 152.2165 152.5411 152.8037 153.0779 153.5007 153.9414 154.9854 155.2996 155.4967 155.7749 156.2444 156.3857 156.7455 156.9477 157.4097 158.0986 158.2864 159.2527 160.3525 161.5940 161.9690 163.3967 163.6712 167.0263 168.5833 168.8416 170.0073 171.7432 174.8133 175.8403 176.1627 177.6290 179.4934 180.3976 181.8509 184.8635 185.1251 186.6710 187.5557 188.2970 189.0982 189.8805 190.3067 190.4200 190.9599 192.0241 194.1031 195.2308 196.8210 197.9991 200.6250 201.7181 214.8620 215.2925 222.1623 223.3251 224.1001 227.6007 229.2480 229.9387 237.0453 248.2036 256.3660 261.5191 295.4765 298.1518 312.8216 456.9075 529.9384 614.2364 624.1077 630.8278 631.8306 634.0495 634.2524 635.9639 640.6962 646.4197 647.8823 650.2009 715.4306 1193.9382 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