Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S S S P O O 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 1 1 1 2 3 3 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 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.0402,-1.4059,-.6263;-3.7025,.4875,.8619;1.3223,.689,1.7472;1.3417,.1276,-.0994;2.731,-.433,-.6708;.9859,1.2554,-1.1792;-1.4283,-1.0106,.3913;-2.1434,.2546,-.0421;3.7039,-1.1045,.1556;1.3411,2.6414,-.9845;-4.9134,-.1399,-.3381;3.295,-2.5092,.5218;2.826,2.8891,-1.0857;-4.8034,-1.6187,-.6485;-1.1167,-.9583,1.4342;-2.0652,-1.8873,.2787;-2.3528,.2489,-1.1125;-1.5273,1.1301,.1643;4.6139,-1.1088,-.4415;3.8911,-.5059,1.0488;.8042,3.1722,-1.7684;.9519,2.9797,-.0224;-5.8838,.0844,.1083;-4.8396,.4554,-1.2495;4.123,-2.9865,1.0469;2.4301,-2.5271,1.1845;3.0711,-3.1072,-.3613;3.3764,2.4377,-.2597;3.2338,2.5163,-2.025;3.0038,3.9642,-1.0482;-5.6092,-1.9166,-1.3217;-3.8632,-1.8603,-1.1444;-4.8793,-2.2225,.2553; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1524.3069433160 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 1.556e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.371 sec 16 16 16 15 8 8 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.0402,-1.4059,-.6263;-3.7025,.4875,.8619;1.3223,.689,1.7472;1.3417,.1276,-.0994;2.731,-.433,-.6708;.9859,1.2554,-1.1792;-1.4283,-1.0106,.3913;-2.1434,.2546,-.0421;3.7039,-1.1045,.1556;1.3411,2.6414,-.9845;-4.9134,-.1399,-.3381;3.295,-2.5092,.5218;2.826,2.8891,-1.0857;-4.8034,-1.6187,-.6485;-1.1167,-.9583,1.4342;-2.0652,-1.8873,.2787;-2.3528,.2489,-1.1125;-1.5273,1.1301,.1643;4.6139,-1.1088,-.4415;3.8911,-.5059,1.0488;.8042,3.1722,-1.7684;.9519,2.9797,-.0224;-5.8838,.0844,.1083;-4.8396,.4554,-1.2495;4.123,-2.9865,1.0469;2.4301,-2.5271,1.1845;3.0711,-3.1072,-.3613;3.3764,2.4377,-.2597;3.2338,2.5163,-2.025;3.0038,3.9642,-1.0482;-5.6092,-1.9166,-1.3217;-3.8632,-1.8603,-1.1444;-4.8793,-2.2225,.2553; 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" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.0402,-1.4059,-.6263;-3.7025,.4875,.8619;1.3223,.689,1.7472;1.3417,.1276,-.0994;2.731,-.433,-.6708;.9859,1.2554,-1.1792;-1.4283,-1.0106,.3913;-2.1434,.2546,-.0421;3.7039,-1.1045,.1556;1.3411,2.6414,-.9845;-4.9134,-.1399,-.3381;3.295,-2.5092,.5218;2.826,2.8891,-1.0857;-4.8034,-1.6187,-.6485;-1.1167,-.9583,1.4342;-2.0652,-1.8873,.2787;-2.3528,.2489,-1.1125;-1.5273,1.1301,.1643;4.6139,-1.1088,-.4415;3.8911,-.5059,1.0488;.8042,3.1722,-1.7684;.9519,2.9797,-.0224;-5.8838,.0844,.1083;-4.8396,.4554,-1.2495;4.123,-2.9865,1.0469;2.4301,-2.5271,1.1845;3.0711,-3.1072,-.3613;3.3764,2.4377,-.2597;3.2338,2.5163,-2.025;3.0038,3.9642,-1.0482;-5.6092,-1.9166,-1.3217;-3.8632,-1.8603,-1.1444;-4.8793,-2.2225,.2553; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 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 1877 GEPOL Volume 2136.2926 GEPOL Surface-area 1126.6219 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87203148 1524.30694332 -3527.17897479 -5792.15166680 2264.97269200 -0.01941130 -4000.73195304 1997.85992156 2.00250874 72.999950420954 72.999950420954 145.999900841907 -120.681360156094 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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49.6111 49.8791 50.4181 50.4878 50.7408 51.2626 51.5686 51.6356 51.9891 52.3600 52.8095 53.1104 53.3413 53.4043 54.0399 54.5104 54.5278 55.0054 55.2284 55.5498 55.8663 56.0167 56.0765 56.4949 56.6823 56.9466 57.1999 57.3137 57.6912 57.7754 58.4808 58.8780 59.2315 59.3250 59.5923 59.7739 60.1579 60.1785 60.5503 60.6975 61.2328 61.9575 62.2731 62.7350 63.0451 63.4654 64.1542 64.4444 65.3665 65.6056 65.9924 66.4240 66.6157 67.0570 67.2356 67.9176 68.2324 68.7337 68.8982 69.3872 70.0413 70.2175 70.4678 70.7156 70.8128 71.4264 71.6661 71.8575 72.2521 73.0289 73.0778 73.3975 73.7238 73.9923 74.1423 74.2175 74.3020 74.4648 74.5496 74.7767 74.9999 75.2244 75.6561 76.1090 76.5399 76.5765 77.1426 77.8628 77.9622 78.2869 78.7867 79.1228 79.3126 79.5390 80.1802 80.5205 80.6628 80.8016 81.0151 81.0889 81.2061 81.5650 81.7848 82.0650 82.2569 82.5034 82.7280 82.7969 83.1246 83.5539 83.6724 84.0276 84.3780 84.6909 85.0116 85.3882 85.5173 85.6640 85.7552 86.3193 86.5550 86.6601 86.8366 86.8601 86.9626 87.3078 87.4155 87.4904 87.8659 88.1867 88.3977 88.6853 88.7433 89.0896 89.2355 89.4273 89.5919 89.7189 90.0906 90.1184 90.3370 90.5480 90.7238 90.7610 91.3240 91.4923 91.7645 91.8365 92.0455 92.2267 92.8299 93.4456 93.5699 94.0050 94.3130 94.6351 94.7582 95.3196 95.9075 97.3105 97.4178 97.6061 97.9048 98.1035 98.1796 98.5092 98.7386 99.2884 99.4236 99.9273 100.0643 100.4331 100.5883 100.7290 100.7824 101.0022 101.1171 101.2562 101.5648 101.7494 101.8528 102.1213 102.4845 102.5698 102.8201 103.1489 103.3831 103.9189 104.2426 104.4508 105.0851 105.1821 105.4003 105.5858 105.7518 106.2507 106.3530 106.4560 106.6293 106.9000 107.1683 107.4932 107.6524 107.9898 108.7629 108.8501 108.9904 109.1090 109.3254 109.7229 109.9760 110.2825 110.4746 110.8249 110.9521 111.2231 111.3534 111.6566 111.9399 112.0914 112.2981 112.4306 112.8899 113.0180 113.3643 113.4650 113.5668 113.7672 114.0802 114.2031 114.2702 114.5843 114.8204 115.0160 115.1325 115.2289 115.5419 115.8580 116.2948 116.3903 117.3560 117.7996 117.9559 118.2855 118.5815 118.8730 119.0618 119.6276 119.7201 119.8669 120.3730 120.7332 121.3691 121.5507 121.7875 121.7994 122.4747 122.6431 122.7421 122.8959 122.9963 123.4622 123.9895 126.3879 126.6632 126.8073 127.1291 127.2284 127.4381 127.6797 128.3095 128.4256 128.6402 129.3511 129.5082 129.5596 129.8455 130.4723 130.5795 131.9880 133.2534 133.3311 133.7776 133.8959 134.2387 134.4104 134.7183 134.8598 135.0037 135.1980 135.3326 136.4726 136.7538 136.8759 136.9519 137.5894 138.2305 138.5743 138.7906 139.5969 140.7720 141.5442 141.8054 142.1298 142.5981 143.4440 143.6328 143.8208 143.9173 144.5056 144.8422 145.6043 145.7351 147.0197 147.1278 147.6356 147.9427 148.1276 148.2826 148.3663 148.3867 148.5929 148.6962 148.7684 149.0060 149.6378 149.7282 150.1520 150.3461 150.7837 150.8186 150.9418 152.0709 152.1958 152.2893 152.3653 153.0600 153.2438 153.4266 153.5757 153.8614 154.6034 155.0271 155.7873 155.9373 156.5324 156.7180 156.9075 157.1748 157.3597 158.1138 158.2132 158.3137 158.9514 160.1813 161.5014 162.2788 162.8154 166.1147 167.0344 168.2350 169.6761 171.5854 173.6740 179.0802 182.7133 183.1304 184.2136 185.1643 187.2284 187.5638 187.8977 188.6058 188.7835 189.1607 189.3919 189.6673 190.1107 190.3080 190.5463 191.3145 191.7074 191.7988 192.5754 195.0774 197.2738 197.4658 199.4120 199.6718 201.5868 211.3135 218.8582 230.7779 246.9668 247.3948 248.1503 248.5036 256.2718 257.8377 259.0697 261.5533 262.3749 432.4273 521.6685 528.4454 538.6109 631.8787 634.6478 635.5602 636.3369 636.7542 646.5044 646.6217 646.8375 1203.0692 1203.8215 -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 S S S P O O 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 -0.166567 -0.186019 -0.463342 0.655448 -0.372876 -0.360139 -0.120104 -0.117790 0.044249 0.040810 -0.099324 -0.249030 -0.241759 -0.257888 0.122964 0.137663 0.113998 0.108750 0.110645 0.092802 0.111660 0.091674 0.105693 0.094041 0.102640 0.077691 0.090737 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12 29 13 30 13 31 13 32 -0.015289635 -2002.887321113038 -3.41898 3.57222 0.15324 -2.08632 1.82738 -0.25894 -4.98177 3.79513 -1.18664 1.22419 3.11165