Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1124,-.9562,-.1099;-2.3357,.0001,-.038;-2.9321,-1.4416,.0259;2.2498,.4346,.2849;-.9282,2.5422,2.8035;.9612,-1.9727,-1.4102;-2.3314,1.7174,.1259;-3.1438,2.2078,-.036;1.4004,.8515,.6855;.8609,.052,1.0483;-2.1113,1.841,1.081;.8479,1.2316,-.1146;-1.5876,1.8449,2.7079;-1.0793,1.0282,2.776;3.3789,-.3603,-.371;2.8729,-1.174,-.6005;1.6293,-2.3759,-.8168;1.8212,-3.2464,-1.1806;.1348,-1.2388,1.4259;-.737,-1.1714,.9776;.6326,-1.8635,.8716;-.3208,-.9905,-2.1768;-1.0552,-1.0816,-1.5335;-.6804,-1.2661,-3.026;.0338,1.6684,-1.2593;-.8464,1.8179,-.8517;-.0707,.8355,-1.759;3.9861,-.6316,.3258; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 631.4679171004 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.542e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1124,-.9562,-.1099;-2.3357,.0001,-.038;-2.9321,-1.4416,.0259;2.2498,.4346,.2849;-.9282,2.5422,2.8035;.9612,-1.9727,-1.4102;-2.3314,1.7174,.1259;-3.1438,2.2078,-.036;1.4004,.8515,.6855;.8609,.052,1.0483;-2.1113,1.841,1.081;.8479,1.2316,-.1146;-1.5876,1.8449,2.7079;-1.0793,1.0282,2.776;3.3789,-.3603,-.371;2.8729,-1.174,-.6005;1.6293,-2.3759,-.8168;1.8212,-3.2464,-1.1806;.1348,-1.2388,1.4259;-.737,-1.1714,.9776;.6326,-1.8635,.8716;-.3208,-.9905,-2.1768;-1.0552,-1.0816,-1.5335;-.6804,-1.2661,-3.026;.0338,1.6684,-1.2593;-.8464,1.8179,-.8517;-.0707,.8355,-1.759;3.9861,-.6316,.3258; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2000 GEPOL Volume 1053.6910 GEPOL Surface-area 839.1026 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04779925 631.46791710 -1318.51571635 -2190.42303807 871.90732173 -0.13893013 -1369.63132255 682.58352331 2.00654026 44.999961337812 44.999961337812 89.999922675624 -45.127838633592 -4.027945842034 -49.155784475626 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -531.4825 -530.6671 -530.5859 -530.5517 -530.5449 -530.5375 -530.5044 -530.4850 -530.4484 -31.9603 -30.8606 -30.6851 -30.6083 -30.5341 -30.3660 -30.2230 -30.0685 -29.9530 -17.0634 -16.9728 -16.6660 -16.5665 -16.4542 -16.2492 -16.2258 -16.1385 -16.0499 -15.9583 -13.6289 -13.5894 -13.0339 -12.9730 -12.7340 -12.5258 -12.2534 -12.0443 -11.6916 -10.5813 -10.5048 -10.4628 -10.4120 -10.3931 -10.3749 -10.3321 -10.2799 2.4976 3.5981 4.0263 4.6389 4.7922 4.9877 5.5523 6.0425 6.7428 7.3416 7.8171 7.9436 8.3005 8.7792 8.9070 9.1477 9.5003 9.7641 10.0562 20.5635 21.2291 21.7851 22.3972 22.7889 23.2121 23.5187 23.8282 24.0869 24.4234 24.7474 25.2128 25.4235 25.9694 26.1879 26.3450 26.5264 26.9299 27.5535 27.7313 27.7890 28.0055 28.8378 29.2687 29.6028 29.7587 30.4562 30.6378 30.9237 31.3753 31.6835 31.9672 32.0817 32.3051 32.6537 33.1008 33.7553 34.0713 34.7481 35.4402 36.2302 37.1152 37.5122 37.6543 38.4406 38.8161 46.2144 46.7355 46.8470 47.1222 47.7483 47.8363 47.9119 48.0383 48.0731 48.0817 48.1557 48.2430 48.2645 48.2809 48.3223 48.3744 48.4741 48.5267 48.5843 48.6472 48.7901 48.8811 49.2584 49.4090 49.7678 50.6629 51.3665 51.7225 52.6046 52.9926 53.1839 53.9577 54.2281 54.4942 54.7478 64.8457 67.8520 68.1707 68.5003 68.7825 69.1685 69.7071 70.2572 72.3274 72.4732 72.7770 73.3117 73.6465 73.8228 74.2980 74.6915 75.2151 77.7702 78.3927 686.2970 688.0363 690.2521 691.6307 693.8190 694.3352 695.3065 695.7538 698.5404 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894251 0.479793 0.476855 0.499633 0.474813 0.471742 -0.894689 0.477122 -0.902503 0.499103 0.478547 0.501097 -0.867382 0.473150 -0.897816 0.474792 -0.895341 0.472422 -0.916762 0.472324 0.461935 -0.889505 0.475786 0.474384 -0.919906 0.474639 0.465510 0.474508 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8943 0.5202 0.5231 0.5004 0.5252 0.5283 8.8947 0.5229 8.9025 0.5009 0.5215 0.4989 8.8674 0.5268 8.8978 0.5252 8.8953 0.5276 8.9168 0.5277 0.5381 8.8895 0.5242 0.5256 8.9199 0.5254 0.5345 0.5255 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8943 0.4798 0.4769 0.4996 0.4748 0.4717 -0.8947 0.4771 -0.9025 0.4991 0.4785 0.5011 -0.8674 0.4732 -0.8978 0.4748 -0.8953 0.4724 -0.9168 0.4723 0.4619 -0.8895 0.4758 0.4744 -0.9199 0.4746 0.4655 0.4745 1.7004 0.7900 0.7590 0.7786 0.7593 0.7974 1.7027 0.7583 1.6819 0.7798 0.7927 0.7752 1.6893 0.7639 1.6733 0.7976 1.6859 0.7629 1.6546 0.8005 0.8011 1.7011 0.7916 0.7609 1.6558 0.7966 0.8042 0.7600 1.7004 0.7900 0.7590 0.7786 0.7593 0.7974 1.7027 0.7583 1.6819 0.7798 0.7927 0.7752 1.6893 0.7639 1.6733 0.7976 1.6859 0.7629 1.6546 0.8005 0.8011 1.7011 0.7916 0.7609 1.6558 0.7966 0.8042 0.7600 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 0.6379 0.7563 0.1387 0.1310 0.1471 0.5499 0.2302 0.7602 0.6587 0.1351 0.7557 0.6330 0.1298 0.5448 0.5200 0.2319 0.1571 0.2562 0.7561 0.6506 0.7604 0.1450 0.7606 0.6600 0.7102 0.6548 0.7594 0.1185 0.6653 0.6848 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011497335 -686.976205820853 -1.78883 0.23146 -1.55737 -1.81748 0.26598 -1.55149 -0.66342 0.22544 -0.43798 2.24151 5.69746 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1125,-.9565,-.1101;-2.3364,-.0005,-.0386;-2.9324,-1.4423,.0239;2.249,.4342,.289;-.9209,2.5412,2.7941;.9601,-1.9737,-1.4066;-2.3312,1.7167,.1278;-3.1432,2.2077,-.0337;1.3985,.8514,.6873;.8575,.0521,1.0474;-2.1084,1.8425,1.0811;.8489,1.2312,-.1148;-1.5857,1.8494,2.7087;-1.0833,1.0305,2.7813;3.3772,-.3591,-.3699;2.8726,-1.1729,-.6026;1.6303,-2.3778,-.816;1.8261,-3.2439,-1.1867;.1334,-1.2402,1.4265;-.7378,-1.1729,.9768;.6314,-1.8641,.8721;-.3198,-.9895,-2.1765;-1.0538,-1.0843,-1.5333;-.6791,-1.2634,-3.0264;.0317,1.6678,-1.2585;-.8497,1.8161,-.8527;-.071,.8352,-1.7595;3.9855,-.6322,.3259; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 631.4724173779 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.547e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.099 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1125,-.9565,-.1101;-2.3364,-.0005,-.0386;-2.9324,-1.4423,.0239;2.249,.4342,.289;-.9209,2.5412,2.7941;.9601,-1.9737,-1.4066;-2.3312,1.7167,.1278;-3.1432,2.2077,-.0337;1.3985,.8514,.6873;.8575,.0521,1.0474;-2.1084,1.8425,1.0811;.8489,1.2312,-.1148;-1.5857,1.8494,2.7087;-1.0833,1.0305,2.7813;3.3772,-.3591,-.3699;2.8726,-1.1729,-.6026;1.6303,-2.3778,-.816;1.8261,-3.2439,-1.1867;.1334,-1.2402,1.4265;-.7378,-1.1729,.9768;.6314,-1.8641,.8721;-.3198,-.9895,-2.1765;-1.0538,-1.0843,-1.5333;-.6791,-1.2634,-3.0264;.0317,1.6678,-1.2585;-.8497,1.8161,-.8527;-.071,.8352,-1.7595;3.9855,-.6322,.3259; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2000 GEPOL Volume 1053.6460 GEPOL Surface-area 839.1097 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04778396 631.47241738 -1318.52020134 -2190.42460757 871.90440623 -0.13898442 -1369.63737171 682.58958776 2.00653130 44.999959116909 44.999959116909 89.999918233819 -45.128608530723 -4.027981351753 -49.156589882475 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4839 -530.6638 -530.5877 -530.5499 -530.5456 -530.5405 -530.5005 -530.4860 -530.4457 -31.9625 -30.8660 -30.6899 -30.6099 -30.5337 -30.3699 -30.2247 -30.0693 -29.9555 -17.0619 -16.9740 -16.6655 -16.5673 -16.4528 -16.2539 -16.2279 -16.1433 -16.0519 -15.9546 -13.6305 -13.5903 -13.0368 -12.9728 -12.7371 -12.5269 -12.2548 -12.0475 -11.6929 -10.5797 -10.5061 -10.4634 -10.4133 -10.3945 -10.3745 -10.3309 -10.2827 2.4994 3.6008 4.0278 4.6396 4.7920 4.9888 5.5620 6.0416 6.7446 7.3401 7.8146 7.9426 8.3032 8.7787 8.9041 9.1520 9.5035 9.7638 10.0509 20.5585 21.2301 21.7872 22.3999 22.7901 23.2093 23.5216 23.8300 24.0842 24.4125 24.7490 25.2164 25.4236 25.9672 26.1901 26.3504 26.5269 26.9358 27.5584 27.7487 27.7964 28.0067 28.8453 29.2658 29.6044 29.7546 30.4635 30.6361 30.9187 31.3721 31.6861 31.9623 32.0955 32.3044 32.6538 33.0986 33.7524 34.0647 34.7494 35.4369 36.2252 37.1155 37.5149 37.6526 38.4541 38.8128 46.2120 46.7346 46.8438 47.1200 47.7413 47.8361 47.9086 48.0356 48.0712 48.0807 48.1514 48.2387 48.2623 48.2773 48.3202 48.3771 48.4737 48.5263 48.5849 48.6438 48.7928 48.8828 49.2575 49.4024 49.7686 50.6651 51.3634 51.7174 52.6056 52.9894 53.1902 53.9502 54.2330 54.4956 54.7432 64.8787 67.8487 68.1730 68.4824 68.7900 69.1724 69.7104 70.2530 72.3648 72.4571 72.7880 73.3075 73.6451 73.8194 74.2872 74.6958 75.2515 77.7665 78.3726 686.3012 688.0383 690.2525 691.6312 693.8188 694.3329 695.2995 695.7574 698.5378 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894230 0.479856 0.476871 0.499678 0.474754 0.471645 -0.894687 0.477176 -0.902285 0.498978 0.478550 0.501094 -0.867340 0.473092 -0.897737 0.474718 -0.895349 0.472365 -0.916691 0.472336 0.461900 -0.889425 0.475822 0.474414 -0.920165 0.474597 0.465507 0.474555 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8942 0.5201 0.5231 0.5003 0.5252 0.5284 8.8947 0.5228 8.9023 0.5010 0.5214 0.4989 8.8673 0.5269 8.8977 0.5253 8.8953 0.5276 8.9167 0.5277 0.5381 8.8894 0.5242 0.5256 8.9202 0.5254 0.5345 0.5254 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8942 0.4799 0.4769 0.4997 0.4748 0.4716 -0.8947 0.4772 -0.9023 0.4990 0.4786 0.5011 -0.8673 0.4731 -0.8977 0.4747 -0.8953 0.4724 -0.9167 0.4723 0.4619 -0.8894 0.4758 0.4744 -0.9202 0.4746 0.4655 0.4746 1.7004 0.7899 0.7590 0.7785 0.7593 0.7974 1.7026 0.7583 1.6822 0.7800 0.7928 0.7752 1.6894 0.7638 1.6735 0.7977 1.6858 0.7629 1.6546 0.8004 0.8010 1.7013 0.7916 0.7609 1.6554 0.7967 0.8042 0.7599 1.7004 0.7899 0.7590 0.7785 0.7593 0.7974 1.7026 0.7583 1.6822 0.7800 0.7928 0.7752 1.6894 0.7638 1.6735 0.7977 1.6858 0.7629 1.6546 0.8004 0.8010 1.7013 0.7916 0.7609 1.6554 0.7967 0.8042 0.7599 -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 0.6380 0.7563 0.1388 0.1308 0.1468 0.5499 0.2303 0.7603 0.6589 0.1350 0.7557 0.6331 0.1299 0.5450 0.5203 0.2319 0.1571 0.2560 0.7563 0.6507 0.7603 0.1450 0.7607 0.6599 0.7105 0.6549 0.7594 0.1187 0.6652 0.6847 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011497853 -686.976206960365 -1.78134 0.23195 -1.54939 -1.82173 0.26583 -1.55590 -0.68336 0.22565 -0.45771 2.24297 5.70119 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1125,-.9565,-.1101;-2.3364,-.0005,-.0386;-2.9324,-1.4423,.0239;2.249,.4342,.289;-.9209,2.5412,2.7941;.9601,-1.9737,-1.4066;-2.3312,1.7167,.1278;-3.1432,2.2077,-.0337;1.3985,.8514,.6873;.8575,.0521,1.0474;-2.1084,1.8425,1.0811;.8489,1.2312,-.1148;-1.5857,1.8494,2.7087;-1.0833,1.0305,2.7813;3.3772,-.3591,-.3699;2.8726,-1.1729,-.6026;1.6303,-2.3778,-.816;1.8261,-3.2439,-1.1867;.1334,-1.2402,1.4265;-.7378,-1.1729,.9768;.6314,-1.8641,.8721;-.3198,-.9895,-2.1765;-1.0538,-1.0843,-1.5333;-.6791,-1.2634,-3.0264;.0317,1.6678,-1.2585;-.8497,1.8161,-.8527;-.071,.8352,-1.7595;3.9855,-.6322,.3259; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 631.4724173779 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.547e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.394 sec Total time needed 0.400 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.1125,-.9565,-.1101;-2.3364,-.0005,-.0386;-2.9324,-1.4423,.0239;2.249,.4342,.289;-.9209,2.5412,2.7941;.9601,-1.9737,-1.4066;-2.3312,1.7167,.1278;-3.1432,2.2077,-.0337;1.3985,.8514,.6873;.8575,.0521,1.0474;-2.1084,1.8425,1.0811;.8489,1.2312,-.1148;-1.5857,1.8494,2.7087;-1.0833,1.0305,2.7813;3.3772,-.3591,-.3699;2.8726,-1.1729,-.6026;1.6303,-2.3778,-.816;1.8261,-3.2439,-1.1867;.1334,-1.2402,1.4265;-.7378,-1.1729,.9768;.6314,-1.8641,.8721;-.3198,-.9895,-2.1765;-1.0538,-1.0843,-1.5333;-.6791,-1.2634,-3.0264;.0317,1.6678,-1.2585;-.8497,1.8161,-.8527;-.071,.8352,-1.7595;3.9855,-.6322,.3259; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2000 GEPOL Volume 1053.6460 GEPOL Surface-area 839.1097 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04776640 631.47241738 -1318.52018378 -2190.42349047 871.90330670 -0.13898468 -1369.63624511 682.58847872 2.00653291 44.999959116088 44.999959116088 89.999918232176 -45.128576333180 -4.027980077394 -49.156556410574 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4836 -530.6568 -530.5894 -530.5466 -530.5448 -530.5399 -530.5009 -530.4866 -530.4451 -31.9626 -30.8646 -30.6888 -30.6094 -30.5337 -30.3689 -30.2243 -30.0689 -29.9550 -17.0620 -16.9740 -16.6651 -16.5670 -16.4526 -16.2519 -16.2277 -16.1423 -16.0518 -15.9544 -13.6302 -13.5902 -13.0364 -12.9727 -12.7363 -12.5264 -12.2546 -12.0470 -11.6925 -10.5799 -10.5054 -10.4617 -10.4123 -10.3944 -10.3742 -10.3309 -10.2823 2.4998 3.6015 4.0281 4.6398 4.7922 4.9889 5.5625 6.0419 6.7455 7.3402 7.8147 7.9429 8.3036 8.7788 8.9041 9.1524 9.5042 9.7636 10.0509 20.5588 21.2300 21.7872 22.4007 22.7901 23.2096 23.5218 23.8302 24.0845 24.4129 24.7496 25.2169 25.4237 25.9673 26.1901 26.3512 26.5271 26.9362 27.5584 27.7500 27.7968 28.0068 28.8456 29.2659 29.6049 29.7547 30.4638 30.6367 30.9191 31.3726 31.6875 31.9627 32.0958 32.3046 32.6546 33.0988 33.7533 34.0652 34.7495 35.4372 36.2257 37.1157 37.5151 37.6529 38.4542 38.8129 46.2124 46.7345 46.8437 47.1209 47.7420 47.8364 47.9085 48.0360 48.0717 48.0809 48.1517 48.2401 48.2627 48.2777 48.3206 48.3774 48.4743 48.5265 48.5853 48.6439 48.7926 48.8848 49.2573 49.4024 49.7689 50.6655 51.3634 51.7179 52.6059 52.9895 53.1909 53.9503 54.2333 54.4959 54.7432 64.8809 67.8486 68.1729 68.4823 68.7903 69.1729 69.7110 70.2534 72.3668 72.4568 72.7882 73.3076 73.6453 73.8199 74.2872 74.6959 75.2524 77.7663 78.3725 686.3039 688.0398 690.2537 691.6319 693.8205 694.3326 695.2994 695.7587 698.5378 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.894219 0.479848 0.476864 0.499682 0.474705 0.471634 -0.894644 0.477151 -0.902263 0.498978 0.478536 0.501086 -0.867245 0.473066 -0.897764 0.474731 -0.895342 0.472366 -0.916687 0.472336 0.461903 -0.889410 0.475815 0.474411 -0.920190 0.474590 0.465508 0.474555 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 O H H H H H O H O H H H O H 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