Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 1 2 3 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 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.9266,-1.3904,.1812;-.5911,.6437,-1.4629;1.142,.269,-.0544;1.784,-.4759,1.0207;1.8973,1.4075,-.5732;2.8727,-1.4335,.5543;1.7933,2.6581,.2914;-.0767,.0075,-.5544;2.3849,-2.5686,-.3302;.3928,3.2373,.4088;-2.5655,-1.2805,-.591;-3.5985,-.5436,.2477;-3.3092,.9293,.4756;1.0344,-1.0116,1.6032;2.2187,.2521,1.7087;1.5705,1.6208,-1.5887;2.9434,1.105,-.6444;3.6582,-.8729,.0409;3.3384,-1.8428,1.4541;2.1929,2.453,1.2879;2.4611,3.4024,-.1492;3.2147,-3.2175,-.6125;1.6441,-3.1839,.1813;1.9312,-2.2041,-1.2526;-.0239,3.4836,-.5684;-.2963,2.5509,.9022;.4074,4.154,.9994;-2.8727,-2.3173,-.7343;-2.4563,-.8416,-1.5816;-4.5582,-.6496,-.2659;-3.7113,-1.0514,1.2081;-2.3772,1.0794,1.0224;-3.239,1.4763,-.4647;-4.1049,1.3874,1.0633; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 1003.1945113205 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 1.036e-04 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.277 sec 16 8 7 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 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.9266,-1.3904,.1812;-.5911,.6437,-1.4629;1.142,.269,-.0544;1.784,-.4759,1.0207;1.8973,1.4075,-.5732;2.8727,-1.4335,.5543;1.7933,2.6581,.2914;-.0767,.0075,-.5544;2.3849,-2.5686,-.3302;.3928,3.2373,.4088;-2.5655,-1.2805,-.591;-3.5985,-.5436,.2477;-3.3092,.9293,.4756;1.0344,-1.0116,1.6032;2.2187,.2521,1.7087;1.5705,1.6208,-1.5887;2.9434,1.105,-.6444;3.6582,-.8729,.0409;3.3384,-1.8428,1.4541;2.1929,2.453,1.2879;2.4611,3.4024,-.1492;3.2147,-3.2175,-.6125;1.6441,-3.1839,.1813;1.9312,-2.2041,-1.2526;-.0239,3.4836,-.5684;-.2963,2.5509,.9022;.4074,4.154,.9994;-2.8727,-2.3173,-.7343;-2.4563,-.8416,-1.5816;-4.5582,-.6496,-.2659;-3.7113,-1.0514,1.2081;-2.3772,1.0794,1.0224;-3.239,1.4763,-.4647;-4.1049,1.3874,1.0633; 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" 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.9266,-1.3904,.1812;-.5911,.6437,-1.4629;1.142,.269,-.0544;1.784,-.4759,1.0207;1.8973,1.4075,-.5732;2.8727,-1.4335,.5543;1.7933,2.6581,.2914;-.0767,.0075,-.5544;2.3849,-2.5686,-.3302;.3928,3.2373,.4088;-2.5655,-1.2805,-.591;-3.5985,-.5436,.2477;-3.3092,.9293,.4756;1.0344,-1.0116,1.6032;2.2187,.2521,1.7087;1.5705,1.6208,-1.5887;2.9434,1.105,-.6444;3.6582,-.8729,.0409;3.3384,-1.8428,1.4541;2.1929,2.453,1.2879;2.4611,3.4024,-.1492;3.2147,-3.2175,-.6125;1.6441,-3.1839,.1813;1.9312,-2.2041,-1.2526;-.0239,3.4836,-.5684;-.2963,2.5509,.9022;.4074,4.154,.9994;-2.8727,-2.3173,-.7343;-2.4563,-.8416,-1.5816;-4.5582,-.6496,-.2659;-3.7113,-1.0514,1.2081;-2.3772,1.0794,1.0224;-3.239,1.4763,-.4647;-4.1049,1.3874,1.0633; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1976 GEPOL Volume 1621.4751 GEPOL Surface-area 927.5284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.98261420 1003.19451132 -1925.17712552 -3252.64591465 1327.46878913 -0.02042366 -1840.74319441 918.76058021 2.00350694 55.999768436700 55.999768436700 111.999536873400 -71.983489353277 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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81.7642 81.9279 82.2219 82.3987 82.6409 82.6790 83.2073 83.4177 83.7173 84.0543 84.6576 84.8379 85.2098 85.2707 85.5457 85.8208 85.9862 86.1493 86.2027 86.2722 86.4032 86.6800 86.9920 87.2057 87.2788 87.6041 87.6652 87.7505 87.8642 87.9053 88.0467 88.1623 88.3471 88.5474 88.6818 88.9277 88.9959 89.2786 89.4917 89.6436 90.0574 90.2434 90.4014 90.5375 90.5928 90.7118 90.9102 91.2422 91.4857 91.8497 91.9732 92.1033 92.5024 92.6652 93.1655 93.4104 93.7132 93.8501 94.0666 94.4083 94.6985 95.4600 95.7490 96.0102 96.0740 96.2446 96.6674 96.7580 96.8994 97.3092 97.7358 97.8515 98.2400 98.4574 99.0522 99.1448 99.4280 99.5921 100.0259 100.1861 100.6475 100.8369 100.9979 101.2493 101.4407 101.7471 102.0105 102.0718 102.3499 102.4498 102.6514 102.7850 103.0265 103.2413 103.2705 103.5249 103.6063 103.7173 103.8581 104.0027 104.2277 104.4538 104.7177 105.3989 105.7271 105.8417 106.1462 106.3345 106.8628 107.2316 107.3942 107.5530 107.9331 108.1475 108.2759 108.5793 108.9722 109.0352 109.2176 109.4101 109.5897 109.8050 110.1936 110.6449 110.7517 110.8998 111.1606 111.2977 111.6385 111.8313 112.1431 112.3634 112.5270 112.5900 112.7446 112.8604 113.1428 113.2509 113.7424 113.8865 114.0291 114.1570 114.5516 114.9666 115.0242 115.1059 115.2431 115.4507 115.6087 115.7815 115.9681 116.1372 116.2769 116.4209 116.7894 117.1734 117.5332 117.5877 117.6824 118.1078 118.4175 118.6120 118.9723 119.1389 119.4603 119.7542 119.9118 120.2542 120.4345 120.5283 120.9500 121.2056 121.3687 121.4889 121.7653 121.7836 121.9721 122.3689 122.5701 122.9028 123.2433 123.7331 123.9550 124.5106 125.2518 125.7904 126.0327 126.4941 126.5588 126.9937 127.4306 127.7256 127.7828 128.1790 128.2968 128.6123 128.8111 129.2446 129.3829 130.4803 130.5426 130.8793 131.1744 131.7926 132.0603 132.4457 132.7920 133.3582 133.7504 133.8619 134.0251 134.3482 134.5898 135.2293 135.4863 135.6720 136.4264 136.5552 136.7539 137.0855 137.3962 137.7916 137.9256 138.3809 138.4600 138.5330 138.9596 139.8806 140.2116 140.5834 141.6874 141.8683 142.9481 143.5048 143.9169 144.2236 144.2574 144.3659 144.8929 145.2443 145.5236 146.0292 146.4284 146.5757 147.0369 147.7438 148.2131 148.4196 148.7395 148.9603 149.1886 149.3604 149.6257 149.7465 149.8637 150.0544 150.4682 151.0397 151.2328 151.2800 151.7503 151.8150 152.2123 152.2932 152.4719 152.5061 152.8615 152.9929 153.0361 153.4719 153.8405 154.0007 154.1382 154.5103 154.9746 155.6439 156.0483 156.1239 156.3318 156.8560 157.1942 157.4184 157.7904 158.1683 158.3664 158.6322 158.9160 159.0958 159.1469 159.5614 159.6370 159.9236 160.2436 160.7745 162.8209 164.1942 166.1144 168.2279 169.5262 176.6516 178.3624 180.3290 183.3352 188.1547 189.1554 189.6800 191.2954 193.0962 194.9999 198.1237 200.9516 248.1267 258.2629 263.3786 544.1830 634.0507 636.3285 639.8090 640.6279 640.9073 642.0874 642.5212 647.2284 647.4726 647.5145 903.0348 1200.4352 -0.0000000 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 S O N 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 -0.127536 -0.546736 -0.107305 -0.078065 -0.059798 -0.079867 -0.096432 0.291288 -0.284144 -0.268241 -0.097261 -0.092400 -0.265741 0.103538 0.111893 0.098650 0.109314 0.064432 0.070751 0.063498 0.071655 0.097849 0.081492 0.081822 0.083033 0.073132 0.097121 0.120167 0.102449 0.072119 0.062360 0.066089 0.082303 0.098571 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 S O N 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 16.1275 8.5467 7.1073 6.0781 6.0598 6.0799 6.0964 5.7087 6.2841 6.2682 6.0973 6.0924 6.2657 0.8965 0.8881 0.9013 0.8907 0.9356 0.9292 0.9365 0.9283 0.9022 0.9185 0.9182 0.9170 0.9269 0.9029 0.8798 0.8976 0.9279 0.9376 0.9339 0.9177 0.9014 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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